From 2f29ea88870c347e89ff6e4537aa90b1dd8fae53 Mon Sep 17 00:00:00 2001 From: Zhaoli2042 Date: Wed, 24 Jul 2024 16:17:48 -0400 Subject: [PATCH 1/4] small add ewald intra/self energy in kj/mol --- src_clean/ewald_preparation.h | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src_clean/ewald_preparation.h b/src_clean/ewald_preparation.h index a4d5eb1..ce44c40 100644 --- a/src_clean/ewald_preparation.h +++ b/src_clean/ewald_preparation.h @@ -192,7 +192,7 @@ void Ewald_Total(Boxsize& Box, Atoms*& Host_System, ForceField& FF, Components& SelfE += prefactor_self * scaling * charge * scaling * charge; if(comp < SystemComponents.NComponents.y && SystemComponents.NumberOfFrameworks > 0) E.HHEwaldE -= prefactor_self * scaling * charge * scaling * charge; } - printf("Component: %zu, SelfAtomE: %.5f\n", comp, SelfE); + printf("Component: %zu, SelfAtomE: %.5f (%.5f kJ/mol)\n", comp, SelfE, SelfE*1.2027242847); } // Subtract exclusion-energy, Zhao's note: taking out the pairs of energies that belong to the same molecule @@ -228,7 +228,7 @@ void Ewald_Total(Boxsize& Box, Atoms*& Host_System, ForceField& FF, Components& } } } - printf("Component: %zu, Intra-Molecular ExclusionE: %.5f\n", l, exclusionE); + printf("Component: %zu, Intra-Molecular ExclusionE: %.5f (%.5f kJ/mol)\n", l, exclusionE, exclusionE*1.2027242847); } SystemComponents.FrameworkEwald = E.HHEwaldE; @@ -285,7 +285,7 @@ double Calculate_Intra_Molecule_Exclusion(Boxsize& Box, Atoms* System, double al E += Prefactor * factorA * factorB * std::erf(alpha * r) / r; } } - printf("Component %zu, Intra Exclusion Energy: %.5f\n", SelectedComponent, E); + printf("Component %zu, Intra Exclusion Energy: %.5f (%.5f kJ/mol)\n", SelectedComponent, E, E*1.2027242847); return E; } @@ -299,7 +299,7 @@ double Calculate_Self_Exclusion(Boxsize& Box, Atoms* System, double alpha, doubl double scaling = System[SelectedComponent].scaleCoul[i]; E += prefactor_self * scaling * charge * scaling * charge; } - printf("Component %zu, Atom Self Exclusion Energy: %.5f\n", SelectedComponent, E); + printf("Component %zu, Atom Self Exclusion Energy: %.5f (%.5f kJ/mol)\n", SelectedComponent, E, E*1.2027242847); return E; } From f0d40c37304d55141ba58ba40ddaaab994ea3391 Mon Sep 17 00:00:00 2001 From: Zhaoli2042 Date: Wed, 24 Jul 2024 16:34:03 -0400 Subject: [PATCH 2/4] change CO2-MFI/simulation.input cycle to 5000 cycles --- Examples/CO2-MFI/simulation.input | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Examples/CO2-MFI/simulation.input b/Examples/CO2-MFI/simulation.input index 83c4d83..bed1006 100644 --- a/Examples/CO2-MFI/simulation.input +++ b/Examples/CO2-MFI/simulation.input @@ -1,6 +1,6 @@ -NumberOfInitializationCycles 30000 +NumberOfInitializationCycles 5000 NumberOfEquilibrationCycles 0 -NumberOfProductionCycles 30000 +NumberOfProductionCycles 0 UseMaxStep no MaxStepPerCycle 1 From aab3e1f5d7ff34aa03df75a9ab472f1c79956703 Mon Sep 17 00:00:00 2001 From: Zhaoli2042 Date: Wed, 24 Jul 2024 16:52:51 -0400 Subject: [PATCH 3/4] NIST reference calculation example added --- Examples/Reference_NIST_SPCE/Box-1/Box-1.cif | 36 + .../Box-1/RestartInitial/System_0/restartfile | 7241 +++++++++++++++++ Examples/Reference_NIST_SPCE/Box-1/SPCE.def | 23 + Examples/Reference_NIST_SPCE/Box-1/TIP4P.def | 25 + .../Reference_NIST_SPCE/Box-1/force_field.def | 8 + .../Box-1/force_field_mixing_rules.def | 11 + Examples/Reference_NIST_SPCE/Box-1/output.txt | 442 + .../Box-1/pseudo_atoms.def | 5 + Examples/Reference_NIST_SPCE/Box-1/result | 442 + .../Box-1/simulation.input | 54 + Examples/Reference_NIST_SPCE/Box-2/Box-1.cif | 36 + Examples/Reference_NIST_SPCE/Box-2/Box-2.cif | 36 + .../Box-2/RestartInitial/System_0/restartfile | 5441 +++++++++++++ Examples/Reference_NIST_SPCE/Box-2/SPCE.def | 23 + Examples/Reference_NIST_SPCE/Box-2/TIP4P.def | 25 + .../Reference_NIST_SPCE/Box-2/force_field.def | 8 + .../Box-2/force_field_mixing_rules.def | 11 + Examples/Reference_NIST_SPCE/Box-2/output.txt | 442 + .../Box-2/pseudo_atoms.def | 5 + Examples/Reference_NIST_SPCE/Box-2/result | 442 + .../Box-2/simulation.input | 54 + Examples/Reference_NIST_SPCE/Box-3/Box-3.cif | 36 + .../Box-3/RestartInitial/System_0/restartfile | 3641 +++++++++ Examples/Reference_NIST_SPCE/Box-3/SPCE.def | 23 + Examples/Reference_NIST_SPCE/Box-3/TIP4P.def | 25 + .../Reference_NIST_SPCE/Box-3/force_field.def | 8 + .../Box-3/force_field_mixing_rules.def | 11 + Examples/Reference_NIST_SPCE/Box-3/output.txt | 442 + .../Box-3/pseudo_atoms.def | 5 + Examples/Reference_NIST_SPCE/Box-3/result | 442 + .../Box-3/simulation.input | 54 + Examples/Reference_NIST_SPCE/Box-4/Box-4.cif | 36 + .../Box-4/RestartInitial/System_0/restartfile | 1841 +++++ Examples/Reference_NIST_SPCE/Box-4/SPCE.def | 23 + Examples/Reference_NIST_SPCE/Box-4/TIP4P.def | 25 + .../Reference_NIST_SPCE/Box-4/force_field.def | 8 + .../Box-4/force_field_mixing_rules.def | 11 + Examples/Reference_NIST_SPCE/Box-4/output.txt | 442 + .../Box-4/pseudo_atoms.def | 5 + Examples/Reference_NIST_SPCE/Box-4/result | 442 + .../Box-4/simulation.input | 54 + Examples/Reference_NIST_SPCE/readme.md | 5 + Examples/run_designated_folders.py | 12 +- 43 files changed, 22397 insertions(+), 4 deletions(-) create mode 100644 Examples/Reference_NIST_SPCE/Box-1/Box-1.cif create mode 100644 Examples/Reference_NIST_SPCE/Box-1/RestartInitial/System_0/restartfile create mode 100644 Examples/Reference_NIST_SPCE/Box-1/SPCE.def create mode 100644 Examples/Reference_NIST_SPCE/Box-1/TIP4P.def create mode 100644 Examples/Reference_NIST_SPCE/Box-1/force_field.def create mode 100644 Examples/Reference_NIST_SPCE/Box-1/force_field_mixing_rules.def create mode 100644 Examples/Reference_NIST_SPCE/Box-1/output.txt create mode 100644 Examples/Reference_NIST_SPCE/Box-1/pseudo_atoms.def create mode 100644 Examples/Reference_NIST_SPCE/Box-1/result create mode 100644 Examples/Reference_NIST_SPCE/Box-1/simulation.input create mode 100644 Examples/Reference_NIST_SPCE/Box-2/Box-1.cif create mode 100644 Examples/Reference_NIST_SPCE/Box-2/Box-2.cif create mode 100644 Examples/Reference_NIST_SPCE/Box-2/RestartInitial/System_0/restartfile create mode 100644 Examples/Reference_NIST_SPCE/Box-2/SPCE.def create mode 100644 Examples/Reference_NIST_SPCE/Box-2/TIP4P.def create mode 100644 Examples/Reference_NIST_SPCE/Box-2/force_field.def create mode 100644 Examples/Reference_NIST_SPCE/Box-2/force_field_mixing_rules.def create mode 100644 Examples/Reference_NIST_SPCE/Box-2/output.txt create mode 100644 Examples/Reference_NIST_SPCE/Box-2/pseudo_atoms.def create mode 100644 Examples/Reference_NIST_SPCE/Box-2/result create mode 100644 Examples/Reference_NIST_SPCE/Box-2/simulation.input create mode 100644 Examples/Reference_NIST_SPCE/Box-3/Box-3.cif create mode 100644 Examples/Reference_NIST_SPCE/Box-3/RestartInitial/System_0/restartfile create mode 100644 Examples/Reference_NIST_SPCE/Box-3/SPCE.def create mode 100644 Examples/Reference_NIST_SPCE/Box-3/TIP4P.def create mode 100644 Examples/Reference_NIST_SPCE/Box-3/force_field.def create mode 100644 Examples/Reference_NIST_SPCE/Box-3/force_field_mixing_rules.def create mode 100644 Examples/Reference_NIST_SPCE/Box-3/output.txt create mode 100644 Examples/Reference_NIST_SPCE/Box-3/pseudo_atoms.def create mode 100644 Examples/Reference_NIST_SPCE/Box-3/result create mode 100644 Examples/Reference_NIST_SPCE/Box-3/simulation.input create mode 100644 Examples/Reference_NIST_SPCE/Box-4/Box-4.cif create mode 100644 Examples/Reference_NIST_SPCE/Box-4/RestartInitial/System_0/restartfile create mode 100644 Examples/Reference_NIST_SPCE/Box-4/SPCE.def create mode 100644 Examples/Reference_NIST_SPCE/Box-4/TIP4P.def create mode 100644 Examples/Reference_NIST_SPCE/Box-4/force_field.def create mode 100644 Examples/Reference_NIST_SPCE/Box-4/force_field_mixing_rules.def create mode 100644 Examples/Reference_NIST_SPCE/Box-4/output.txt create mode 100644 Examples/Reference_NIST_SPCE/Box-4/pseudo_atoms.def create mode 100644 Examples/Reference_NIST_SPCE/Box-4/result create mode 100644 Examples/Reference_NIST_SPCE/Box-4/simulation.input create mode 100644 Examples/Reference_NIST_SPCE/readme.md diff --git a/Examples/Reference_NIST_SPCE/Box-1/Box-1.cif b/Examples/Reference_NIST_SPCE/Box-1/Box-1.cif new file mode 100644 index 0000000..ce84c66 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-1/Box-1.cif @@ -0,0 +1,36 @@ +data_MFI_SI + +_audit_creation_method RASPA-1.0 +_audit_creation_date 2022-11-15 +_audit_author_name 'Zhao Li' + +_citation_author_name 'H. van Koningsveld, H. van Bekkum, and J. C. Jansen' +_citation_title 'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy' +_citation_journal_abbrev 'Acta Cryst.' +_citation_journal_volume B43 +_citation_page_first 127 +_citation_page_last 132 +_citation_year 1987 + +_cell_length_a 30 +_cell_length_b 30 +_cell_length_c 30 +_cell_angle_alpha 100 +_cell_angle_beta 95 +_cell_angle_gamma 75 +_cell_volume 25658.4830 + +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_Hall 'P 1' +_symmetry_space_group_name_H-M 'P 1' +_symmetry_Int_Tables_number 1 + +_symmetry_equiv_pos_as_xyz 'x,y,z' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_charge diff --git a/Examples/Reference_NIST_SPCE/Box-1/RestartInitial/System_0/restartfile b/Examples/Reference_NIST_SPCE/Box-1/RestartInitial/System_0/restartfile new file mode 100644 index 0000000..b465d64 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-1/RestartInitial/System_0/restartfile @@ -0,0 +1,7241 @@ +Cell info: +======================================================================== +number-of-unit-cells: 1 1 1 +unit-cell-vector-a: 30 0 0 +unit-cell-vector-b: 7.76457 28.9778 0 +unit-cell-vector-c: -2.61467 -4.69262 29.5151 + +cell-vector-a: 30 0 0 +cell-vector-b: 7.76457 28.9778 0 +cell-vector-c: -2.61467 -4.69262 29.5151 + +cell-lengths: 30 28.9778 29.5151 +cell-angles: 90 90 90 + + +Maximum changes for MC-moves: +======================================================================== +Maximum-volume-change: 0.006250 +Maximum-Gibbs-volume-change: 0.025000 +Maximum-box-shape-change: 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000 + + +Acceptance targets for MC-moves: +======================================================================== +Target-volume-change: 0.500000 +Target-box-shape-change: 0.500000 +Target-Gibbs-volume-change: 0.500000 + + +Components: 1 (Adsorbates 400, Cations 0) +======================================================================== +Components 0 (SPCE) + +Maximum-translation-change component 0: 3 2.89778 2.95151 +Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 +Maximum-rotation-change component 0: 0.523583 0.523583 0.523583 + +Reactions: 0 + +Component: 0 Adsorbate 400 molecules of SPCE +------------------------------------------------------------------------ +Adsorbate-atom-position: 0 0 -7.024747851 11.2470805 -7.966748099 +Adsorbate-atom-position: 0 1 -7.689546243 11.85872057 -7.537866394 +Adsorbate-atom-position: 0 2 -7.469316044 10.73355406 -8.700675698 +Adsorbate-atom-position: 1 0 -12.10641839 -2.771548244 -13.77196489 +Adsorbate-atom-position: 1 1 -12.54704468 -3.012667294 -14.63666719 +Adsorbate-atom-position: 1 2 -12.6980304 -3.037502029 -13.01087107 +Adsorbate-atom-position: 2 0 -9.033864402 0.79205692 3.101265228 +Adsorbate-atom-position: 2 1 -8.296000683 1.413691353 3.364186821 +Adsorbate-atom-position: 2 2 -8.97118816 0.595310427 2.122816197 +Adsorbate-atom-position: 3 0 1.300483842 8.104646366 10.0177694 +Adsorbate-atom-position: 3 1 2.055321686 8.514604298 9.505759318 +Adsorbate-atom-position: 3 2 0.522311043 8.732661925 10.02436874 +Adsorbate-atom-position: 4 0 11.45856427 -3.269547856 -9.575581836 +Adsorbate-atom-position: 4 1 12.29805361 -3.655817693 -9.193412703 +Adsorbate-atom-position: 4 2 10.94810436 -3.986208585 -10.05079557 +Adsorbate-atom-position: 5 0 -15.8575614 -10.94691761 -12.20764785 +Adsorbate-atom-position: 5 1 -15.31341324 -11.2821595 -11.43854729 +Adsorbate-atom-position: 5 2 -15.82253893 -9.947787795 -12.23029832 +Adsorbate-atom-position: 6 0 8.264531642 -7.409071262 -7.574845519 +Adsorbate-atom-position: 6 1 8.104091743 -6.504751279 -7.179289698 +Adsorbate-atom-position: 6 2 7.599477425 -8.057604158 -7.204564585 +Adsorbate-atom-position: 7 0 -4.916626849 9.677329568 -9.768591799 +Adsorbate-atom-position: 7 1 -4.819240048 8.693521976 -9.919052537 +Adsorbate-atom-position: 7 2 -4.496667525 10.17387956 -10.52824453 +Adsorbate-atom-position: 8 0 11.49615249 3.444245341 10.11773135 +Adsorbate-atom-position: 8 1 11.08361947 3.897656282 9.327645892 +Adsorbate-atom-position: 8 2 10.99288511 3.69317572 10.94523097 +Adsorbate-atom-position: 9 0 -1.345311001 -9.248539292 -6.898404346 +Adsorbate-atom-position: 9 1 -1.689309309 -9.57420504 -6.017718826 +Adsorbate-atom-position: 9 2 -1.248195169 -10.02188046 -7.524912087 +Adsorbate-atom-position: 10 0 -4.312725597 -4.238102016 -2.129536784 +Adsorbate-atom-position: 10 1 -4.072713364 -5.114625437 -1.71228288 +Adsorbate-atom-position: 10 2 -5.212814126 -4.308950039 -2.559445143 +Adsorbate-atom-position: 11 0 12.04589848 0.531767898 13.85230608 +Adsorbate-atom-position: 11 1 11.42749514 -0.015390817 13.28821863 +Adsorbate-atom-position: 11 2 12.65593923 1.060181928 13.26185803 +Adsorbate-atom-position: 12 0 -2.107408514 9.630548552 4.937877811 +Adsorbate-atom-position: 12 1 -2.609499762 9.087811253 4.264572083 +Adsorbate-atom-position: 12 2 -2.579395605 10.4999466 5.084080468 +Adsorbate-atom-position: 13 0 -8.5319814 -10.37556418 -7.055597705 +Adsorbate-atom-position: 13 1 -8.076834333 -9.913523505 -6.294440978 +Adsorbate-atom-position: 13 2 -9.510594476 -10.44930556 -6.863559541 +Adsorbate-atom-position: 14 0 4.542752356 -10.00934533 -0.737975826 +Adsorbate-atom-position: 14 1 4.916534527 -10.59387219 -1.458125279 +Adsorbate-atom-position: 14 2 4.922189653 -10.28471344 0.145313333 +Adsorbate-atom-position: 15 0 7.858907303 -13.75977128 0.778208825 +Adsorbate-atom-position: 15 1 7.053667385 -13.94784289 1.340541239 +Adsorbate-atom-position: 15 2 7.978868826 -14.49518766 0.111296555 +Adsorbate-atom-position: 16 0 -13.97304195 -2.704377812 10.09114539 +Adsorbate-atom-position: 16 1 -14.42159026 -2.174105804 10.81060074 +Adsorbate-atom-position: 16 2 -13.05856857 -2.335059994 9.925788831 +Adsorbate-atom-position: 17 0 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-0.239357717 7.01372592 +Adsorbate-atom-position: 27 0 5.55087671 -6.876671191 -6.377333684 +Adsorbate-atom-position: 27 1 5.420854337 -7.213956077 -5.44495335 +Adsorbate-atom-position: 27 2 5.14484283 -7.52163687 -7.024756082 +Adsorbate-atom-position: 28 0 4.717318028 -8.615064218 -8.283372769 +Adsorbate-atom-position: 28 1 3.726087832 -8.505765078 -8.357645211 +Adsorbate-atom-position: 28 2 4.993127327 -9.466471755 -8.729505524 +Adsorbate-atom-position: 29 0 -8.809228829 -1.623802567 -9.373838459 +Adsorbate-atom-position: 29 1 -8.756179239 -0.626461471 -9.323873676 +Adsorbate-atom-position: 29 2 -8.042526209 -2.023938039 -8.871783984 +Adsorbate-atom-position: 30 0 -13.42943004 -6.11388565 2.650834489 +Adsorbate-atom-position: 30 1 -14.10209793 -5.59168258 2.126599934 +Adsorbate-atom-position: 30 2 -12.58068575 -6.184920667 2.126823848 +Adsorbate-atom-position: 31 0 -4.643276931 -10.31653285 5.699657163 +Adsorbate-atom-position: 31 1 -5.362261765 -10.80423549 5.204473409 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+Adsorbate-atom-charge: 55 1 0.4238 +Adsorbate-atom-charge: 55 2 0.4238 +Adsorbate-atom-charge: 56 0 -0.8476 +Adsorbate-atom-charge: 56 1 0.4238 +Adsorbate-atom-charge: 56 2 0.4238 +Adsorbate-atom-charge: 57 0 -0.8476 +Adsorbate-atom-charge: 57 1 0.4238 +Adsorbate-atom-charge: 57 2 0.4238 +Adsorbate-atom-charge: 58 0 -0.8476 +Adsorbate-atom-charge: 58 1 0.4238 +Adsorbate-atom-charge: 58 2 0.4238 +Adsorbate-atom-charge: 59 0 -0.8476 +Adsorbate-atom-charge: 59 1 0.4238 +Adsorbate-atom-charge: 59 2 0.4238 +Adsorbate-atom-charge: 60 0 -0.8476 +Adsorbate-atom-charge: 60 1 0.4238 +Adsorbate-atom-charge: 60 2 0.4238 +Adsorbate-atom-charge: 61 0 -0.8476 +Adsorbate-atom-charge: 61 1 0.4238 +Adsorbate-atom-charge: 61 2 0.4238 +Adsorbate-atom-charge: 62 0 -0.8476 +Adsorbate-atom-charge: 62 1 0.4238 +Adsorbate-atom-charge: 62 2 0.4238 +Adsorbate-atom-charge: 63 0 -0.8476 +Adsorbate-atom-charge: 63 1 0.4238 +Adsorbate-atom-charge: 63 2 0.4238 +Adsorbate-atom-charge: 64 0 -0.8476 +Adsorbate-atom-charge: 64 1 0.4238 +Adsorbate-atom-charge: 64 2 0.4238 +Adsorbate-atom-charge: 65 0 -0.8476 +Adsorbate-atom-charge: 65 1 0.4238 +Adsorbate-atom-charge: 65 2 0.4238 +Adsorbate-atom-charge: 66 0 -0.8476 +Adsorbate-atom-charge: 66 1 0.4238 +Adsorbate-atom-charge: 66 2 0.4238 +Adsorbate-atom-charge: 67 0 -0.8476 +Adsorbate-atom-charge: 67 1 0.4238 +Adsorbate-atom-charge: 67 2 0.4238 +Adsorbate-atom-charge: 68 0 -0.8476 +Adsorbate-atom-charge: 68 1 0.4238 +Adsorbate-atom-charge: 68 2 0.4238 +Adsorbate-atom-charge: 69 0 -0.8476 +Adsorbate-atom-charge: 69 1 0.4238 +Adsorbate-atom-charge: 69 2 0.4238 +Adsorbate-atom-charge: 70 0 -0.8476 +Adsorbate-atom-charge: 70 1 0.4238 +Adsorbate-atom-charge: 70 2 0.4238 +Adsorbate-atom-charge: 71 0 -0.8476 +Adsorbate-atom-charge: 71 1 0.4238 +Adsorbate-atom-charge: 71 2 0.4238 +Adsorbate-atom-charge: 72 0 -0.8476 +Adsorbate-atom-charge: 72 1 0.4238 +Adsorbate-atom-charge: 72 2 0.4238 +Adsorbate-atom-charge: 73 0 -0.8476 +Adsorbate-atom-charge: 73 1 0.4238 +Adsorbate-atom-charge: 73 2 0.4238 +Adsorbate-atom-charge: 74 0 -0.8476 +Adsorbate-atom-charge: 74 1 0.4238 +Adsorbate-atom-charge: 74 2 0.4238 +Adsorbate-atom-charge: 75 0 -0.8476 +Adsorbate-atom-charge: 75 1 0.4238 +Adsorbate-atom-charge: 75 2 0.4238 +Adsorbate-atom-charge: 76 0 -0.8476 +Adsorbate-atom-charge: 76 1 0.4238 +Adsorbate-atom-charge: 76 2 0.4238 +Adsorbate-atom-charge: 77 0 -0.8476 +Adsorbate-atom-charge: 77 1 0.4238 +Adsorbate-atom-charge: 77 2 0.4238 +Adsorbate-atom-charge: 78 0 -0.8476 +Adsorbate-atom-charge: 78 1 0.4238 +Adsorbate-atom-charge: 78 2 0.4238 +Adsorbate-atom-charge: 79 0 -0.8476 +Adsorbate-atom-charge: 79 1 0.4238 +Adsorbate-atom-charge: 79 2 0.4238 +Adsorbate-atom-charge: 80 0 -0.8476 +Adsorbate-atom-charge: 80 1 0.4238 +Adsorbate-atom-charge: 80 2 0.4238 +Adsorbate-atom-charge: 81 0 -0.8476 +Adsorbate-atom-charge: 81 1 0.4238 +Adsorbate-atom-charge: 81 2 0.4238 +Adsorbate-atom-charge: 82 0 -0.8476 +Adsorbate-atom-charge: 82 1 0.4238 +Adsorbate-atom-charge: 82 2 0.4238 +Adsorbate-atom-charge: 83 0 -0.8476 +Adsorbate-atom-charge: 83 1 0.4238 +Adsorbate-atom-charge: 83 2 0.4238 +Adsorbate-atom-charge: 84 0 -0.8476 +Adsorbate-atom-charge: 84 1 0.4238 +Adsorbate-atom-charge: 84 2 0.4238 +Adsorbate-atom-charge: 85 0 -0.8476 +Adsorbate-atom-charge: 85 1 0.4238 +Adsorbate-atom-charge: 85 2 0.4238 +Adsorbate-atom-charge: 86 0 -0.8476 +Adsorbate-atom-charge: 86 1 0.4238 +Adsorbate-atom-charge: 86 2 0.4238 +Adsorbate-atom-charge: 87 0 -0.8476 +Adsorbate-atom-charge: 87 1 0.4238 +Adsorbate-atom-charge: 87 2 0.4238 +Adsorbate-atom-charge: 88 0 -0.8476 +Adsorbate-atom-charge: 88 1 0.4238 +Adsorbate-atom-charge: 88 2 0.4238 +Adsorbate-atom-charge: 89 0 -0.8476 +Adsorbate-atom-charge: 89 1 0.4238 +Adsorbate-atom-charge: 89 2 0.4238 +Adsorbate-atom-charge: 90 0 -0.8476 +Adsorbate-atom-charge: 90 1 0.4238 +Adsorbate-atom-charge: 90 2 0.4238 +Adsorbate-atom-charge: 91 0 -0.8476 +Adsorbate-atom-charge: 91 1 0.4238 +Adsorbate-atom-charge: 91 2 0.4238 +Adsorbate-atom-charge: 92 0 -0.8476 +Adsorbate-atom-charge: 92 1 0.4238 +Adsorbate-atom-charge: 92 2 0.4238 +Adsorbate-atom-charge: 93 0 -0.8476 +Adsorbate-atom-charge: 93 1 0.4238 +Adsorbate-atom-charge: 93 2 0.4238 +Adsorbate-atom-charge: 94 0 -0.8476 +Adsorbate-atom-charge: 94 1 0.4238 +Adsorbate-atom-charge: 94 2 0.4238 +Adsorbate-atom-charge: 95 0 -0.8476 +Adsorbate-atom-charge: 95 1 0.4238 +Adsorbate-atom-charge: 95 2 0.4238 +Adsorbate-atom-charge: 96 0 -0.8476 +Adsorbate-atom-charge: 96 1 0.4238 +Adsorbate-atom-charge: 96 2 0.4238 +Adsorbate-atom-charge: 97 0 -0.8476 +Adsorbate-atom-charge: 97 1 0.4238 +Adsorbate-atom-charge: 97 2 0.4238 +Adsorbate-atom-charge: 98 0 -0.8476 +Adsorbate-atom-charge: 98 1 0.4238 +Adsorbate-atom-charge: 98 2 0.4238 +Adsorbate-atom-charge: 99 0 -0.8476 +Adsorbate-atom-charge: 99 1 0.4238 +Adsorbate-atom-charge: 99 2 0.4238 +Adsorbate-atom-charge: 100 0 -0.8476 +Adsorbate-atom-charge: 100 1 0.4238 +Adsorbate-atom-charge: 100 2 0.4238 +Adsorbate-atom-charge: 101 0 -0.8476 +Adsorbate-atom-charge: 101 1 0.4238 +Adsorbate-atom-charge: 101 2 0.4238 +Adsorbate-atom-charge: 102 0 -0.8476 +Adsorbate-atom-charge: 102 1 0.4238 +Adsorbate-atom-charge: 102 2 0.4238 +Adsorbate-atom-charge: 103 0 -0.8476 +Adsorbate-atom-charge: 103 1 0.4238 +Adsorbate-atom-charge: 103 2 0.4238 +Adsorbate-atom-charge: 104 0 -0.8476 +Adsorbate-atom-charge: 104 1 0.4238 +Adsorbate-atom-charge: 104 2 0.4238 +Adsorbate-atom-charge: 105 0 -0.8476 +Adsorbate-atom-charge: 105 1 0.4238 +Adsorbate-atom-charge: 105 2 0.4238 +Adsorbate-atom-charge: 106 0 -0.8476 +Adsorbate-atom-charge: 106 1 0.4238 +Adsorbate-atom-charge: 106 2 0.4238 +Adsorbate-atom-charge: 107 0 -0.8476 +Adsorbate-atom-charge: 107 1 0.4238 +Adsorbate-atom-charge: 107 2 0.4238 +Adsorbate-atom-charge: 108 0 -0.8476 +Adsorbate-atom-charge: 108 1 0.4238 +Adsorbate-atom-charge: 108 2 0.4238 +Adsorbate-atom-charge: 109 0 -0.8476 +Adsorbate-atom-charge: 109 1 0.4238 +Adsorbate-atom-charge: 109 2 0.4238 +Adsorbate-atom-charge: 110 0 -0.8476 +Adsorbate-atom-charge: 110 1 0.4238 +Adsorbate-atom-charge: 110 2 0.4238 +Adsorbate-atom-charge: 111 0 -0.8476 +Adsorbate-atom-charge: 111 1 0.4238 +Adsorbate-atom-charge: 111 2 0.4238 +Adsorbate-atom-charge: 112 0 -0.8476 +Adsorbate-atom-charge: 112 1 0.4238 +Adsorbate-atom-charge: 112 2 0.4238 +Adsorbate-atom-charge: 113 0 -0.8476 +Adsorbate-atom-charge: 113 1 0.4238 +Adsorbate-atom-charge: 113 2 0.4238 +Adsorbate-atom-charge: 114 0 -0.8476 +Adsorbate-atom-charge: 114 1 0.4238 +Adsorbate-atom-charge: 114 2 0.4238 +Adsorbate-atom-charge: 115 0 -0.8476 +Adsorbate-atom-charge: 115 1 0.4238 +Adsorbate-atom-charge: 115 2 0.4238 +Adsorbate-atom-charge: 116 0 -0.8476 +Adsorbate-atom-charge: 116 1 0.4238 +Adsorbate-atom-charge: 116 2 0.4238 +Adsorbate-atom-charge: 117 0 -0.8476 +Adsorbate-atom-charge: 117 1 0.4238 +Adsorbate-atom-charge: 117 2 0.4238 +Adsorbate-atom-charge: 118 0 -0.8476 +Adsorbate-atom-charge: 118 1 0.4238 +Adsorbate-atom-charge: 118 2 0.4238 +Adsorbate-atom-charge: 119 0 -0.8476 +Adsorbate-atom-charge: 119 1 0.4238 +Adsorbate-atom-charge: 119 2 0.4238 +Adsorbate-atom-charge: 120 0 -0.8476 +Adsorbate-atom-charge: 120 1 0.4238 +Adsorbate-atom-charge: 120 2 0.4238 +Adsorbate-atom-charge: 121 0 -0.8476 +Adsorbate-atom-charge: 121 1 0.4238 +Adsorbate-atom-charge: 121 2 0.4238 +Adsorbate-atom-charge: 122 0 -0.8476 +Adsorbate-atom-charge: 122 1 0.4238 +Adsorbate-atom-charge: 122 2 0.4238 +Adsorbate-atom-charge: 123 0 -0.8476 +Adsorbate-atom-charge: 123 1 0.4238 +Adsorbate-atom-charge: 123 2 0.4238 +Adsorbate-atom-charge: 124 0 -0.8476 +Adsorbate-atom-charge: 124 1 0.4238 +Adsorbate-atom-charge: 124 2 0.4238 +Adsorbate-atom-charge: 125 0 -0.8476 +Adsorbate-atom-charge: 125 1 0.4238 +Adsorbate-atom-charge: 125 2 0.4238 +Adsorbate-atom-charge: 126 0 -0.8476 +Adsorbate-atom-charge: 126 1 0.4238 +Adsorbate-atom-charge: 126 2 0.4238 +Adsorbate-atom-charge: 127 0 -0.8476 +Adsorbate-atom-charge: 127 1 0.4238 +Adsorbate-atom-charge: 127 2 0.4238 +Adsorbate-atom-charge: 128 0 -0.8476 +Adsorbate-atom-charge: 128 1 0.4238 +Adsorbate-atom-charge: 128 2 0.4238 +Adsorbate-atom-charge: 129 0 -0.8476 +Adsorbate-atom-charge: 129 1 0.4238 +Adsorbate-atom-charge: 129 2 0.4238 +Adsorbate-atom-charge: 130 0 -0.8476 +Adsorbate-atom-charge: 130 1 0.4238 +Adsorbate-atom-charge: 130 2 0.4238 +Adsorbate-atom-charge: 131 0 -0.8476 +Adsorbate-atom-charge: 131 1 0.4238 +Adsorbate-atom-charge: 131 2 0.4238 +Adsorbate-atom-charge: 132 0 -0.8476 +Adsorbate-atom-charge: 132 1 0.4238 +Adsorbate-atom-charge: 132 2 0.4238 +Adsorbate-atom-charge: 133 0 -0.8476 +Adsorbate-atom-charge: 133 1 0.4238 +Adsorbate-atom-charge: 133 2 0.4238 +Adsorbate-atom-charge: 134 0 -0.8476 +Adsorbate-atom-charge: 134 1 0.4238 +Adsorbate-atom-charge: 134 2 0.4238 +Adsorbate-atom-charge: 135 0 -0.8476 +Adsorbate-atom-charge: 135 1 0.4238 +Adsorbate-atom-charge: 135 2 0.4238 +Adsorbate-atom-charge: 136 0 -0.8476 +Adsorbate-atom-charge: 136 1 0.4238 +Adsorbate-atom-charge: 136 2 0.4238 +Adsorbate-atom-charge: 137 0 -0.8476 +Adsorbate-atom-charge: 137 1 0.4238 +Adsorbate-atom-charge: 137 2 0.4238 +Adsorbate-atom-charge: 138 0 -0.8476 +Adsorbate-atom-charge: 138 1 0.4238 +Adsorbate-atom-charge: 138 2 0.4238 +Adsorbate-atom-charge: 139 0 -0.8476 +Adsorbate-atom-charge: 139 1 0.4238 +Adsorbate-atom-charge: 139 2 0.4238 +Adsorbate-atom-charge: 140 0 -0.8476 +Adsorbate-atom-charge: 140 1 0.4238 +Adsorbate-atom-charge: 140 2 0.4238 +Adsorbate-atom-charge: 141 0 -0.8476 +Adsorbate-atom-charge: 141 1 0.4238 +Adsorbate-atom-charge: 141 2 0.4238 +Adsorbate-atom-charge: 142 0 -0.8476 +Adsorbate-atom-charge: 142 1 0.4238 +Adsorbate-atom-charge: 142 2 0.4238 +Adsorbate-atom-charge: 143 0 -0.8476 +Adsorbate-atom-charge: 143 1 0.4238 +Adsorbate-atom-charge: 143 2 0.4238 +Adsorbate-atom-charge: 144 0 -0.8476 +Adsorbate-atom-charge: 144 1 0.4238 +Adsorbate-atom-charge: 144 2 0.4238 +Adsorbate-atom-charge: 145 0 -0.8476 +Adsorbate-atom-charge: 145 1 0.4238 +Adsorbate-atom-charge: 145 2 0.4238 +Adsorbate-atom-charge: 146 0 -0.8476 +Adsorbate-atom-charge: 146 1 0.4238 +Adsorbate-atom-charge: 146 2 0.4238 +Adsorbate-atom-charge: 147 0 -0.8476 +Adsorbate-atom-charge: 147 1 0.4238 +Adsorbate-atom-charge: 147 2 0.4238 +Adsorbate-atom-charge: 148 0 -0.8476 +Adsorbate-atom-charge: 148 1 0.4238 +Adsorbate-atom-charge: 148 2 0.4238 +Adsorbate-atom-charge: 149 0 -0.8476 +Adsorbate-atom-charge: 149 1 0.4238 +Adsorbate-atom-charge: 149 2 0.4238 +Adsorbate-atom-charge: 150 0 -0.8476 +Adsorbate-atom-charge: 150 1 0.4238 +Adsorbate-atom-charge: 150 2 0.4238 +Adsorbate-atom-charge: 151 0 -0.8476 +Adsorbate-atom-charge: 151 1 0.4238 +Adsorbate-atom-charge: 151 2 0.4238 +Adsorbate-atom-charge: 152 0 -0.8476 +Adsorbate-atom-charge: 152 1 0.4238 +Adsorbate-atom-charge: 152 2 0.4238 +Adsorbate-atom-charge: 153 0 -0.8476 +Adsorbate-atom-charge: 153 1 0.4238 +Adsorbate-atom-charge: 153 2 0.4238 +Adsorbate-atom-charge: 154 0 -0.8476 +Adsorbate-atom-charge: 154 1 0.4238 +Adsorbate-atom-charge: 154 2 0.4238 +Adsorbate-atom-charge: 155 0 -0.8476 +Adsorbate-atom-charge: 155 1 0.4238 +Adsorbate-atom-charge: 155 2 0.4238 +Adsorbate-atom-charge: 156 0 -0.8476 +Adsorbate-atom-charge: 156 1 0.4238 +Adsorbate-atom-charge: 156 2 0.4238 +Adsorbate-atom-charge: 157 0 -0.8476 +Adsorbate-atom-charge: 157 1 0.4238 +Adsorbate-atom-charge: 157 2 0.4238 +Adsorbate-atom-charge: 158 0 -0.8476 +Adsorbate-atom-charge: 158 1 0.4238 +Adsorbate-atom-charge: 158 2 0.4238 +Adsorbate-atom-charge: 159 0 -0.8476 +Adsorbate-atom-charge: 159 1 0.4238 +Adsorbate-atom-charge: 159 2 0.4238 +Adsorbate-atom-charge: 160 0 -0.8476 +Adsorbate-atom-charge: 160 1 0.4238 +Adsorbate-atom-charge: 160 2 0.4238 +Adsorbate-atom-charge: 161 0 -0.8476 +Adsorbate-atom-charge: 161 1 0.4238 +Adsorbate-atom-charge: 161 2 0.4238 +Adsorbate-atom-charge: 162 0 -0.8476 +Adsorbate-atom-charge: 162 1 0.4238 +Adsorbate-atom-charge: 162 2 0.4238 +Adsorbate-atom-charge: 163 0 -0.8476 +Adsorbate-atom-charge: 163 1 0.4238 +Adsorbate-atom-charge: 163 2 0.4238 +Adsorbate-atom-charge: 164 0 -0.8476 +Adsorbate-atom-charge: 164 1 0.4238 +Adsorbate-atom-charge: 164 2 0.4238 +Adsorbate-atom-charge: 165 0 -0.8476 +Adsorbate-atom-charge: 165 1 0.4238 +Adsorbate-atom-charge: 165 2 0.4238 +Adsorbate-atom-charge: 166 0 -0.8476 +Adsorbate-atom-charge: 166 1 0.4238 +Adsorbate-atom-charge: 166 2 0.4238 +Adsorbate-atom-charge: 167 0 -0.8476 +Adsorbate-atom-charge: 167 1 0.4238 +Adsorbate-atom-charge: 167 2 0.4238 +Adsorbate-atom-charge: 168 0 -0.8476 +Adsorbate-atom-charge: 168 1 0.4238 +Adsorbate-atom-charge: 168 2 0.4238 +Adsorbate-atom-charge: 169 0 -0.8476 +Adsorbate-atom-charge: 169 1 0.4238 +Adsorbate-atom-charge: 169 2 0.4238 +Adsorbate-atom-charge: 170 0 -0.8476 +Adsorbate-atom-charge: 170 1 0.4238 +Adsorbate-atom-charge: 170 2 0.4238 +Adsorbate-atom-charge: 171 0 -0.8476 +Adsorbate-atom-charge: 171 1 0.4238 +Adsorbate-atom-charge: 171 2 0.4238 +Adsorbate-atom-charge: 172 0 -0.8476 +Adsorbate-atom-charge: 172 1 0.4238 +Adsorbate-atom-charge: 172 2 0.4238 +Adsorbate-atom-charge: 173 0 -0.8476 +Adsorbate-atom-charge: 173 1 0.4238 +Adsorbate-atom-charge: 173 2 0.4238 +Adsorbate-atom-charge: 174 0 -0.8476 +Adsorbate-atom-charge: 174 1 0.4238 +Adsorbate-atom-charge: 174 2 0.4238 +Adsorbate-atom-charge: 175 0 -0.8476 +Adsorbate-atom-charge: 175 1 0.4238 +Adsorbate-atom-charge: 175 2 0.4238 +Adsorbate-atom-charge: 176 0 -0.8476 +Adsorbate-atom-charge: 176 1 0.4238 +Adsorbate-atom-charge: 176 2 0.4238 +Adsorbate-atom-charge: 177 0 -0.8476 +Adsorbate-atom-charge: 177 1 0.4238 +Adsorbate-atom-charge: 177 2 0.4238 +Adsorbate-atom-charge: 178 0 -0.8476 +Adsorbate-atom-charge: 178 1 0.4238 +Adsorbate-atom-charge: 178 2 0.4238 +Adsorbate-atom-charge: 179 0 -0.8476 +Adsorbate-atom-charge: 179 1 0.4238 +Adsorbate-atom-charge: 179 2 0.4238 +Adsorbate-atom-charge: 180 0 -0.8476 +Adsorbate-atom-charge: 180 1 0.4238 +Adsorbate-atom-charge: 180 2 0.4238 +Adsorbate-atom-charge: 181 0 -0.8476 +Adsorbate-atom-charge: 181 1 0.4238 +Adsorbate-atom-charge: 181 2 0.4238 +Adsorbate-atom-charge: 182 0 -0.8476 +Adsorbate-atom-charge: 182 1 0.4238 +Adsorbate-atom-charge: 182 2 0.4238 +Adsorbate-atom-charge: 183 0 -0.8476 +Adsorbate-atom-charge: 183 1 0.4238 +Adsorbate-atom-charge: 183 2 0.4238 +Adsorbate-atom-charge: 184 0 -0.8476 +Adsorbate-atom-charge: 184 1 0.4238 +Adsorbate-atom-charge: 184 2 0.4238 +Adsorbate-atom-charge: 185 0 -0.8476 +Adsorbate-atom-charge: 185 1 0.4238 +Adsorbate-atom-charge: 185 2 0.4238 +Adsorbate-atom-charge: 186 0 -0.8476 +Adsorbate-atom-charge: 186 1 0.4238 +Adsorbate-atom-charge: 186 2 0.4238 +Adsorbate-atom-charge: 187 0 -0.8476 +Adsorbate-atom-charge: 187 1 0.4238 +Adsorbate-atom-charge: 187 2 0.4238 +Adsorbate-atom-charge: 188 0 -0.8476 +Adsorbate-atom-charge: 188 1 0.4238 +Adsorbate-atom-charge: 188 2 0.4238 +Adsorbate-atom-charge: 189 0 -0.8476 +Adsorbate-atom-charge: 189 1 0.4238 +Adsorbate-atom-charge: 189 2 0.4238 +Adsorbate-atom-charge: 190 0 -0.8476 +Adsorbate-atom-charge: 190 1 0.4238 +Adsorbate-atom-charge: 190 2 0.4238 +Adsorbate-atom-charge: 191 0 -0.8476 +Adsorbate-atom-charge: 191 1 0.4238 +Adsorbate-atom-charge: 191 2 0.4238 +Adsorbate-atom-charge: 192 0 -0.8476 +Adsorbate-atom-charge: 192 1 0.4238 +Adsorbate-atom-charge: 192 2 0.4238 +Adsorbate-atom-charge: 193 0 -0.8476 +Adsorbate-atom-charge: 193 1 0.4238 +Adsorbate-atom-charge: 193 2 0.4238 +Adsorbate-atom-charge: 194 0 -0.8476 +Adsorbate-atom-charge: 194 1 0.4238 +Adsorbate-atom-charge: 194 2 0.4238 +Adsorbate-atom-charge: 195 0 -0.8476 +Adsorbate-atom-charge: 195 1 0.4238 +Adsorbate-atom-charge: 195 2 0.4238 +Adsorbate-atom-charge: 196 0 -0.8476 +Adsorbate-atom-charge: 196 1 0.4238 +Adsorbate-atom-charge: 196 2 0.4238 +Adsorbate-atom-charge: 197 0 -0.8476 +Adsorbate-atom-charge: 197 1 0.4238 +Adsorbate-atom-charge: 197 2 0.4238 +Adsorbate-atom-charge: 198 0 -0.8476 +Adsorbate-atom-charge: 198 1 0.4238 +Adsorbate-atom-charge: 198 2 0.4238 +Adsorbate-atom-charge: 199 0 -0.8476 +Adsorbate-atom-charge: 199 1 0.4238 +Adsorbate-atom-charge: 199 2 0.4238 +Adsorbate-atom-charge: 200 0 -0.8476 +Adsorbate-atom-charge: 200 1 0.4238 +Adsorbate-atom-charge: 200 2 0.4238 +Adsorbate-atom-charge: 201 0 -0.8476 +Adsorbate-atom-charge: 201 1 0.4238 +Adsorbate-atom-charge: 201 2 0.4238 +Adsorbate-atom-charge: 202 0 -0.8476 +Adsorbate-atom-charge: 202 1 0.4238 +Adsorbate-atom-charge: 202 2 0.4238 +Adsorbate-atom-charge: 203 0 -0.8476 +Adsorbate-atom-charge: 203 1 0.4238 +Adsorbate-atom-charge: 203 2 0.4238 +Adsorbate-atom-charge: 204 0 -0.8476 +Adsorbate-atom-charge: 204 1 0.4238 +Adsorbate-atom-charge: 204 2 0.4238 +Adsorbate-atom-charge: 205 0 -0.8476 +Adsorbate-atom-charge: 205 1 0.4238 +Adsorbate-atom-charge: 205 2 0.4238 +Adsorbate-atom-charge: 206 0 -0.8476 +Adsorbate-atom-charge: 206 1 0.4238 +Adsorbate-atom-charge: 206 2 0.4238 +Adsorbate-atom-charge: 207 0 -0.8476 +Adsorbate-atom-charge: 207 1 0.4238 +Adsorbate-atom-charge: 207 2 0.4238 +Adsorbate-atom-charge: 208 0 -0.8476 +Adsorbate-atom-charge: 208 1 0.4238 +Adsorbate-atom-charge: 208 2 0.4238 +Adsorbate-atom-charge: 209 0 -0.8476 +Adsorbate-atom-charge: 209 1 0.4238 +Adsorbate-atom-charge: 209 2 0.4238 +Adsorbate-atom-charge: 210 0 -0.8476 +Adsorbate-atom-charge: 210 1 0.4238 +Adsorbate-atom-charge: 210 2 0.4238 +Adsorbate-atom-charge: 211 0 -0.8476 +Adsorbate-atom-charge: 211 1 0.4238 +Adsorbate-atom-charge: 211 2 0.4238 +Adsorbate-atom-charge: 212 0 -0.8476 +Adsorbate-atom-charge: 212 1 0.4238 +Adsorbate-atom-charge: 212 2 0.4238 +Adsorbate-atom-charge: 213 0 -0.8476 +Adsorbate-atom-charge: 213 1 0.4238 +Adsorbate-atom-charge: 213 2 0.4238 +Adsorbate-atom-charge: 214 0 -0.8476 +Adsorbate-atom-charge: 214 1 0.4238 +Adsorbate-atom-charge: 214 2 0.4238 +Adsorbate-atom-charge: 215 0 -0.8476 +Adsorbate-atom-charge: 215 1 0.4238 +Adsorbate-atom-charge: 215 2 0.4238 +Adsorbate-atom-charge: 216 0 -0.8476 +Adsorbate-atom-charge: 216 1 0.4238 +Adsorbate-atom-charge: 216 2 0.4238 +Adsorbate-atom-charge: 217 0 -0.8476 +Adsorbate-atom-charge: 217 1 0.4238 +Adsorbate-atom-charge: 217 2 0.4238 +Adsorbate-atom-charge: 218 0 -0.8476 +Adsorbate-atom-charge: 218 1 0.4238 +Adsorbate-atom-charge: 218 2 0.4238 +Adsorbate-atom-charge: 219 0 -0.8476 +Adsorbate-atom-charge: 219 1 0.4238 +Adsorbate-atom-charge: 219 2 0.4238 +Adsorbate-atom-charge: 220 0 -0.8476 +Adsorbate-atom-charge: 220 1 0.4238 +Adsorbate-atom-charge: 220 2 0.4238 +Adsorbate-atom-charge: 221 0 -0.8476 +Adsorbate-atom-charge: 221 1 0.4238 +Adsorbate-atom-charge: 221 2 0.4238 +Adsorbate-atom-charge: 222 0 -0.8476 +Adsorbate-atom-charge: 222 1 0.4238 +Adsorbate-atom-charge: 222 2 0.4238 +Adsorbate-atom-charge: 223 0 -0.8476 +Adsorbate-atom-charge: 223 1 0.4238 +Adsorbate-atom-charge: 223 2 0.4238 +Adsorbate-atom-charge: 224 0 -0.8476 +Adsorbate-atom-charge: 224 1 0.4238 +Adsorbate-atom-charge: 224 2 0.4238 +Adsorbate-atom-charge: 225 0 -0.8476 +Adsorbate-atom-charge: 225 1 0.4238 +Adsorbate-atom-charge: 225 2 0.4238 +Adsorbate-atom-charge: 226 0 -0.8476 +Adsorbate-atom-charge: 226 1 0.4238 +Adsorbate-atom-charge: 226 2 0.4238 +Adsorbate-atom-charge: 227 0 -0.8476 +Adsorbate-atom-charge: 227 1 0.4238 +Adsorbate-atom-charge: 227 2 0.4238 +Adsorbate-atom-charge: 228 0 -0.8476 +Adsorbate-atom-charge: 228 1 0.4238 +Adsorbate-atom-charge: 228 2 0.4238 +Adsorbate-atom-charge: 229 0 -0.8476 +Adsorbate-atom-charge: 229 1 0.4238 +Adsorbate-atom-charge: 229 2 0.4238 +Adsorbate-atom-charge: 230 0 -0.8476 +Adsorbate-atom-charge: 230 1 0.4238 +Adsorbate-atom-charge: 230 2 0.4238 +Adsorbate-atom-charge: 231 0 -0.8476 +Adsorbate-atom-charge: 231 1 0.4238 +Adsorbate-atom-charge: 231 2 0.4238 +Adsorbate-atom-charge: 232 0 -0.8476 +Adsorbate-atom-charge: 232 1 0.4238 +Adsorbate-atom-charge: 232 2 0.4238 +Adsorbate-atom-charge: 233 0 -0.8476 +Adsorbate-atom-charge: 233 1 0.4238 +Adsorbate-atom-charge: 233 2 0.4238 +Adsorbate-atom-charge: 234 0 -0.8476 +Adsorbate-atom-charge: 234 1 0.4238 +Adsorbate-atom-charge: 234 2 0.4238 +Adsorbate-atom-charge: 235 0 -0.8476 +Adsorbate-atom-charge: 235 1 0.4238 +Adsorbate-atom-charge: 235 2 0.4238 +Adsorbate-atom-charge: 236 0 -0.8476 +Adsorbate-atom-charge: 236 1 0.4238 +Adsorbate-atom-charge: 236 2 0.4238 +Adsorbate-atom-charge: 237 0 -0.8476 +Adsorbate-atom-charge: 237 1 0.4238 +Adsorbate-atom-charge: 237 2 0.4238 +Adsorbate-atom-charge: 238 0 -0.8476 +Adsorbate-atom-charge: 238 1 0.4238 +Adsorbate-atom-charge: 238 2 0.4238 +Adsorbate-atom-charge: 239 0 -0.8476 +Adsorbate-atom-charge: 239 1 0.4238 +Adsorbate-atom-charge: 239 2 0.4238 +Adsorbate-atom-charge: 240 0 -0.8476 +Adsorbate-atom-charge: 240 1 0.4238 +Adsorbate-atom-charge: 240 2 0.4238 +Adsorbate-atom-charge: 241 0 -0.8476 +Adsorbate-atom-charge: 241 1 0.4238 +Adsorbate-atom-charge: 241 2 0.4238 +Adsorbate-atom-charge: 242 0 -0.8476 +Adsorbate-atom-charge: 242 1 0.4238 +Adsorbate-atom-charge: 242 2 0.4238 +Adsorbate-atom-charge: 243 0 -0.8476 +Adsorbate-atom-charge: 243 1 0.4238 +Adsorbate-atom-charge: 243 2 0.4238 +Adsorbate-atom-charge: 244 0 -0.8476 +Adsorbate-atom-charge: 244 1 0.4238 +Adsorbate-atom-charge: 244 2 0.4238 +Adsorbate-atom-charge: 245 0 -0.8476 +Adsorbate-atom-charge: 245 1 0.4238 +Adsorbate-atom-charge: 245 2 0.4238 +Adsorbate-atom-charge: 246 0 -0.8476 +Adsorbate-atom-charge: 246 1 0.4238 +Adsorbate-atom-charge: 246 2 0.4238 +Adsorbate-atom-charge: 247 0 -0.8476 +Adsorbate-atom-charge: 247 1 0.4238 +Adsorbate-atom-charge: 247 2 0.4238 +Adsorbate-atom-charge: 248 0 -0.8476 +Adsorbate-atom-charge: 248 1 0.4238 +Adsorbate-atom-charge: 248 2 0.4238 +Adsorbate-atom-charge: 249 0 -0.8476 +Adsorbate-atom-charge: 249 1 0.4238 +Adsorbate-atom-charge: 249 2 0.4238 +Adsorbate-atom-charge: 250 0 -0.8476 +Adsorbate-atom-charge: 250 1 0.4238 +Adsorbate-atom-charge: 250 2 0.4238 +Adsorbate-atom-charge: 251 0 -0.8476 +Adsorbate-atom-charge: 251 1 0.4238 +Adsorbate-atom-charge: 251 2 0.4238 +Adsorbate-atom-charge: 252 0 -0.8476 +Adsorbate-atom-charge: 252 1 0.4238 +Adsorbate-atom-charge: 252 2 0.4238 +Adsorbate-atom-charge: 253 0 -0.8476 +Adsorbate-atom-charge: 253 1 0.4238 +Adsorbate-atom-charge: 253 2 0.4238 +Adsorbate-atom-charge: 254 0 -0.8476 +Adsorbate-atom-charge: 254 1 0.4238 +Adsorbate-atom-charge: 254 2 0.4238 +Adsorbate-atom-charge: 255 0 -0.8476 +Adsorbate-atom-charge: 255 1 0.4238 +Adsorbate-atom-charge: 255 2 0.4238 +Adsorbate-atom-charge: 256 0 -0.8476 +Adsorbate-atom-charge: 256 1 0.4238 +Adsorbate-atom-charge: 256 2 0.4238 +Adsorbate-atom-charge: 257 0 -0.8476 +Adsorbate-atom-charge: 257 1 0.4238 +Adsorbate-atom-charge: 257 2 0.4238 +Adsorbate-atom-charge: 258 0 -0.8476 +Adsorbate-atom-charge: 258 1 0.4238 +Adsorbate-atom-charge: 258 2 0.4238 +Adsorbate-atom-charge: 259 0 -0.8476 +Adsorbate-atom-charge: 259 1 0.4238 +Adsorbate-atom-charge: 259 2 0.4238 +Adsorbate-atom-charge: 260 0 -0.8476 +Adsorbate-atom-charge: 260 1 0.4238 +Adsorbate-atom-charge: 260 2 0.4238 +Adsorbate-atom-charge: 261 0 -0.8476 +Adsorbate-atom-charge: 261 1 0.4238 +Adsorbate-atom-charge: 261 2 0.4238 +Adsorbate-atom-charge: 262 0 -0.8476 +Adsorbate-atom-charge: 262 1 0.4238 +Adsorbate-atom-charge: 262 2 0.4238 +Adsorbate-atom-charge: 263 0 -0.8476 +Adsorbate-atom-charge: 263 1 0.4238 +Adsorbate-atom-charge: 263 2 0.4238 +Adsorbate-atom-charge: 264 0 -0.8476 +Adsorbate-atom-charge: 264 1 0.4238 +Adsorbate-atom-charge: 264 2 0.4238 +Adsorbate-atom-charge: 265 0 -0.8476 +Adsorbate-atom-charge: 265 1 0.4238 +Adsorbate-atom-charge: 265 2 0.4238 +Adsorbate-atom-charge: 266 0 -0.8476 +Adsorbate-atom-charge: 266 1 0.4238 +Adsorbate-atom-charge: 266 2 0.4238 +Adsorbate-atom-charge: 267 0 -0.8476 +Adsorbate-atom-charge: 267 1 0.4238 +Adsorbate-atom-charge: 267 2 0.4238 +Adsorbate-atom-charge: 268 0 -0.8476 +Adsorbate-atom-charge: 268 1 0.4238 +Adsorbate-atom-charge: 268 2 0.4238 +Adsorbate-atom-charge: 269 0 -0.8476 +Adsorbate-atom-charge: 269 1 0.4238 +Adsorbate-atom-charge: 269 2 0.4238 +Adsorbate-atom-charge: 270 0 -0.8476 +Adsorbate-atom-charge: 270 1 0.4238 +Adsorbate-atom-charge: 270 2 0.4238 +Adsorbate-atom-charge: 271 0 -0.8476 +Adsorbate-atom-charge: 271 1 0.4238 +Adsorbate-atom-charge: 271 2 0.4238 +Adsorbate-atom-charge: 272 0 -0.8476 +Adsorbate-atom-charge: 272 1 0.4238 +Adsorbate-atom-charge: 272 2 0.4238 +Adsorbate-atom-charge: 273 0 -0.8476 +Adsorbate-atom-charge: 273 1 0.4238 +Adsorbate-atom-charge: 273 2 0.4238 +Adsorbate-atom-charge: 274 0 -0.8476 +Adsorbate-atom-charge: 274 1 0.4238 +Adsorbate-atom-charge: 274 2 0.4238 +Adsorbate-atom-charge: 275 0 -0.8476 +Adsorbate-atom-charge: 275 1 0.4238 +Adsorbate-atom-charge: 275 2 0.4238 +Adsorbate-atom-charge: 276 0 -0.8476 +Adsorbate-atom-charge: 276 1 0.4238 +Adsorbate-atom-charge: 276 2 0.4238 +Adsorbate-atom-charge: 277 0 -0.8476 +Adsorbate-atom-charge: 277 1 0.4238 +Adsorbate-atom-charge: 277 2 0.4238 +Adsorbate-atom-charge: 278 0 -0.8476 +Adsorbate-atom-charge: 278 1 0.4238 +Adsorbate-atom-charge: 278 2 0.4238 +Adsorbate-atom-charge: 279 0 -0.8476 +Adsorbate-atom-charge: 279 1 0.4238 +Adsorbate-atom-charge: 279 2 0.4238 +Adsorbate-atom-charge: 280 0 -0.8476 +Adsorbate-atom-charge: 280 1 0.4238 +Adsorbate-atom-charge: 280 2 0.4238 +Adsorbate-atom-charge: 281 0 -0.8476 +Adsorbate-atom-charge: 281 1 0.4238 +Adsorbate-atom-charge: 281 2 0.4238 +Adsorbate-atom-charge: 282 0 -0.8476 +Adsorbate-atom-charge: 282 1 0.4238 +Adsorbate-atom-charge: 282 2 0.4238 +Adsorbate-atom-charge: 283 0 -0.8476 +Adsorbate-atom-charge: 283 1 0.4238 +Adsorbate-atom-charge: 283 2 0.4238 +Adsorbate-atom-charge: 284 0 -0.8476 +Adsorbate-atom-charge: 284 1 0.4238 +Adsorbate-atom-charge: 284 2 0.4238 +Adsorbate-atom-charge: 285 0 -0.8476 +Adsorbate-atom-charge: 285 1 0.4238 +Adsorbate-atom-charge: 285 2 0.4238 +Adsorbate-atom-charge: 286 0 -0.8476 +Adsorbate-atom-charge: 286 1 0.4238 +Adsorbate-atom-charge: 286 2 0.4238 +Adsorbate-atom-charge: 287 0 -0.8476 +Adsorbate-atom-charge: 287 1 0.4238 +Adsorbate-atom-charge: 287 2 0.4238 +Adsorbate-atom-charge: 288 0 -0.8476 +Adsorbate-atom-charge: 288 1 0.4238 +Adsorbate-atom-charge: 288 2 0.4238 +Adsorbate-atom-charge: 289 0 -0.8476 +Adsorbate-atom-charge: 289 1 0.4238 +Adsorbate-atom-charge: 289 2 0.4238 +Adsorbate-atom-charge: 290 0 -0.8476 +Adsorbate-atom-charge: 290 1 0.4238 +Adsorbate-atom-charge: 290 2 0.4238 +Adsorbate-atom-charge: 291 0 -0.8476 +Adsorbate-atom-charge: 291 1 0.4238 +Adsorbate-atom-charge: 291 2 0.4238 +Adsorbate-atom-charge: 292 0 -0.8476 +Adsorbate-atom-charge: 292 1 0.4238 +Adsorbate-atom-charge: 292 2 0.4238 +Adsorbate-atom-charge: 293 0 -0.8476 +Adsorbate-atom-charge: 293 1 0.4238 +Adsorbate-atom-charge: 293 2 0.4238 +Adsorbate-atom-charge: 294 0 -0.8476 +Adsorbate-atom-charge: 294 1 0.4238 +Adsorbate-atom-charge: 294 2 0.4238 +Adsorbate-atom-charge: 295 0 -0.8476 +Adsorbate-atom-charge: 295 1 0.4238 +Adsorbate-atom-charge: 295 2 0.4238 +Adsorbate-atom-charge: 296 0 -0.8476 +Adsorbate-atom-charge: 296 1 0.4238 +Adsorbate-atom-charge: 296 2 0.4238 +Adsorbate-atom-charge: 297 0 -0.8476 +Adsorbate-atom-charge: 297 1 0.4238 +Adsorbate-atom-charge: 297 2 0.4238 +Adsorbate-atom-charge: 298 0 -0.8476 +Adsorbate-atom-charge: 298 1 0.4238 +Adsorbate-atom-charge: 298 2 0.4238 +Adsorbate-atom-charge: 299 0 -0.8476 +Adsorbate-atom-charge: 299 1 0.4238 +Adsorbate-atom-charge: 299 2 0.4238 +Adsorbate-atom-charge: 300 0 -0.8476 +Adsorbate-atom-charge: 300 1 0.4238 +Adsorbate-atom-charge: 300 2 0.4238 +Adsorbate-atom-charge: 301 0 -0.8476 +Adsorbate-atom-charge: 301 1 0.4238 +Adsorbate-atom-charge: 301 2 0.4238 +Adsorbate-atom-charge: 302 0 -0.8476 +Adsorbate-atom-charge: 302 1 0.4238 +Adsorbate-atom-charge: 302 2 0.4238 +Adsorbate-atom-charge: 303 0 -0.8476 +Adsorbate-atom-charge: 303 1 0.4238 +Adsorbate-atom-charge: 303 2 0.4238 +Adsorbate-atom-charge: 304 0 -0.8476 +Adsorbate-atom-charge: 304 1 0.4238 +Adsorbate-atom-charge: 304 2 0.4238 +Adsorbate-atom-charge: 305 0 -0.8476 +Adsorbate-atom-charge: 305 1 0.4238 +Adsorbate-atom-charge: 305 2 0.4238 +Adsorbate-atom-charge: 306 0 -0.8476 +Adsorbate-atom-charge: 306 1 0.4238 +Adsorbate-atom-charge: 306 2 0.4238 +Adsorbate-atom-charge: 307 0 -0.8476 +Adsorbate-atom-charge: 307 1 0.4238 +Adsorbate-atom-charge: 307 2 0.4238 +Adsorbate-atom-charge: 308 0 -0.8476 +Adsorbate-atom-charge: 308 1 0.4238 +Adsorbate-atom-charge: 308 2 0.4238 +Adsorbate-atom-charge: 309 0 -0.8476 +Adsorbate-atom-charge: 309 1 0.4238 +Adsorbate-atom-charge: 309 2 0.4238 +Adsorbate-atom-charge: 310 0 -0.8476 +Adsorbate-atom-charge: 310 1 0.4238 +Adsorbate-atom-charge: 310 2 0.4238 +Adsorbate-atom-charge: 311 0 -0.8476 +Adsorbate-atom-charge: 311 1 0.4238 +Adsorbate-atom-charge: 311 2 0.4238 +Adsorbate-atom-charge: 312 0 -0.8476 +Adsorbate-atom-charge: 312 1 0.4238 +Adsorbate-atom-charge: 312 2 0.4238 +Adsorbate-atom-charge: 313 0 -0.8476 +Adsorbate-atom-charge: 313 1 0.4238 +Adsorbate-atom-charge: 313 2 0.4238 +Adsorbate-atom-charge: 314 0 -0.8476 +Adsorbate-atom-charge: 314 1 0.4238 +Adsorbate-atom-charge: 314 2 0.4238 +Adsorbate-atom-charge: 315 0 -0.8476 +Adsorbate-atom-charge: 315 1 0.4238 +Adsorbate-atom-charge: 315 2 0.4238 +Adsorbate-atom-charge: 316 0 -0.8476 +Adsorbate-atom-charge: 316 1 0.4238 +Adsorbate-atom-charge: 316 2 0.4238 +Adsorbate-atom-charge: 317 0 -0.8476 +Adsorbate-atom-charge: 317 1 0.4238 +Adsorbate-atom-charge: 317 2 0.4238 +Adsorbate-atom-charge: 318 0 -0.8476 +Adsorbate-atom-charge: 318 1 0.4238 +Adsorbate-atom-charge: 318 2 0.4238 +Adsorbate-atom-charge: 319 0 -0.8476 +Adsorbate-atom-charge: 319 1 0.4238 +Adsorbate-atom-charge: 319 2 0.4238 +Adsorbate-atom-charge: 320 0 -0.8476 +Adsorbate-atom-charge: 320 1 0.4238 +Adsorbate-atom-charge: 320 2 0.4238 +Adsorbate-atom-charge: 321 0 -0.8476 +Adsorbate-atom-charge: 321 1 0.4238 +Adsorbate-atom-charge: 321 2 0.4238 +Adsorbate-atom-charge: 322 0 -0.8476 +Adsorbate-atom-charge: 322 1 0.4238 +Adsorbate-atom-charge: 322 2 0.4238 +Adsorbate-atom-charge: 323 0 -0.8476 +Adsorbate-atom-charge: 323 1 0.4238 +Adsorbate-atom-charge: 323 2 0.4238 +Adsorbate-atom-charge: 324 0 -0.8476 +Adsorbate-atom-charge: 324 1 0.4238 +Adsorbate-atom-charge: 324 2 0.4238 +Adsorbate-atom-charge: 325 0 -0.8476 +Adsorbate-atom-charge: 325 1 0.4238 +Adsorbate-atom-charge: 325 2 0.4238 +Adsorbate-atom-charge: 326 0 -0.8476 +Adsorbate-atom-charge: 326 1 0.4238 +Adsorbate-atom-charge: 326 2 0.4238 +Adsorbate-atom-charge: 327 0 -0.8476 +Adsorbate-atom-charge: 327 1 0.4238 +Adsorbate-atom-charge: 327 2 0.4238 +Adsorbate-atom-charge: 328 0 -0.8476 +Adsorbate-atom-charge: 328 1 0.4238 +Adsorbate-atom-charge: 328 2 0.4238 +Adsorbate-atom-charge: 329 0 -0.8476 +Adsorbate-atom-charge: 329 1 0.4238 +Adsorbate-atom-charge: 329 2 0.4238 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+Adsorbate-atom-fixed: 381 2 0 0 0 +Adsorbate-atom-fixed: 382 0 0 0 0 +Adsorbate-atom-fixed: 382 1 0 0 0 +Adsorbate-atom-fixed: 382 2 0 0 0 +Adsorbate-atom-fixed: 383 0 0 0 0 +Adsorbate-atom-fixed: 383 1 0 0 0 +Adsorbate-atom-fixed: 383 2 0 0 0 +Adsorbate-atom-fixed: 384 0 0 0 0 +Adsorbate-atom-fixed: 384 1 0 0 0 +Adsorbate-atom-fixed: 384 2 0 0 0 +Adsorbate-atom-fixed: 385 0 0 0 0 +Adsorbate-atom-fixed: 385 1 0 0 0 +Adsorbate-atom-fixed: 385 2 0 0 0 +Adsorbate-atom-fixed: 386 0 0 0 0 +Adsorbate-atom-fixed: 386 1 0 0 0 +Adsorbate-atom-fixed: 386 2 0 0 0 +Adsorbate-atom-fixed: 387 0 0 0 0 +Adsorbate-atom-fixed: 387 1 0 0 0 +Adsorbate-atom-fixed: 387 2 0 0 0 +Adsorbate-atom-fixed: 388 0 0 0 0 +Adsorbate-atom-fixed: 388 1 0 0 0 +Adsorbate-atom-fixed: 388 2 0 0 0 +Adsorbate-atom-fixed: 389 0 0 0 0 +Adsorbate-atom-fixed: 389 1 0 0 0 +Adsorbate-atom-fixed: 389 2 0 0 0 +Adsorbate-atom-fixed: 390 0 0 0 0 +Adsorbate-atom-fixed: 390 1 0 0 0 +Adsorbate-atom-fixed: 390 2 0 0 0 +Adsorbate-atom-fixed: 391 0 0 0 0 +Adsorbate-atom-fixed: 391 1 0 0 0 +Adsorbate-atom-fixed: 391 2 0 0 0 +Adsorbate-atom-fixed: 392 0 0 0 0 +Adsorbate-atom-fixed: 392 1 0 0 0 +Adsorbate-atom-fixed: 392 2 0 0 0 +Adsorbate-atom-fixed: 393 0 0 0 0 +Adsorbate-atom-fixed: 393 1 0 0 0 +Adsorbate-atom-fixed: 393 2 0 0 0 +Adsorbate-atom-fixed: 394 0 0 0 0 +Adsorbate-atom-fixed: 394 1 0 0 0 +Adsorbate-atom-fixed: 394 2 0 0 0 +Adsorbate-atom-fixed: 395 0 0 0 0 +Adsorbate-atom-fixed: 395 1 0 0 0 +Adsorbate-atom-fixed: 395 2 0 0 0 +Adsorbate-atom-fixed: 396 0 0 0 0 +Adsorbate-atom-fixed: 396 1 0 0 0 +Adsorbate-atom-fixed: 396 2 0 0 0 +Adsorbate-atom-fixed: 397 0 0 0 0 +Adsorbate-atom-fixed: 397 1 0 0 0 +Adsorbate-atom-fixed: 397 2 0 0 0 +Adsorbate-atom-fixed: 398 0 0 0 0 +Adsorbate-atom-fixed: 398 1 0 0 0 +Adsorbate-atom-fixed: 398 2 0 0 0 +Adsorbate-atom-fixed: 399 0 0 0 0 +Adsorbate-atom-fixed: 399 1 0 0 0 +Adsorbate-atom-fixed: 399 2 0 0 0 diff --git a/Examples/Reference_NIST_SPCE/Box-1/SPCE.def b/Examples/Reference_NIST_SPCE/Box-1/SPCE.def new file mode 100644 index 0000000..a0077e5 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-1/SPCE.def @@ -0,0 +1,23 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +647.14 +22064000.0 +-0.217000 +# total number Of atoms +3 +# Number of groups +1 +# water-group +rigid +# number of atoms +3 +# atomic positions +0 O_spce 0.0 0.0 0.0 +1 H_spce 0.8164904 0.0 0.5773590 +2 H_spce -0.8164904 0.0 0.5773590 +# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb + 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Bond stretch: atom n1-n2, type, parameters +0 1 RIGID_BOND +0 2 RIGID_BOND +# Number of config moves +0 diff --git a/Examples/Reference_NIST_SPCE/Box-1/TIP4P.def b/Examples/Reference_NIST_SPCE/Box-1/TIP4P.def new file mode 100644 index 0000000..b6b4fd6 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-1/TIP4P.def @@ -0,0 +1,25 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +647.14 +22064000.0 +-0.217000 +# total number Of atoms +4 +# Number of groups +1 +# water-group +rigid +# number of atoms +4 +# atomic positions +0 Ow 0.0 0.0 0.0 +1 Lw 0.0 0.15 0.0 +2 Hw 0.75695 0.58588 0.0 +3 Hw -0.75695 0.58588 0.0 +# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb + 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Bond stretch: atom n1-n2, type, parameters +0 1 RIGID_BOND +0 2 RIGID_BOND +0 3 RIGID_BOND +# Number of config moves +0 diff --git a/Examples/Reference_NIST_SPCE/Box-1/force_field.def b/Examples/Reference_NIST_SPCE/Box-1/force_field.def new file mode 100644 index 0000000..a22aaf1 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-1/force_field.def @@ -0,0 +1,8 @@ +# rules to overwrite +1 +# +O_spce O_spce truncated yes +# number of defined interactions +0 +# mixing rules to overwrite +0 diff --git a/Examples/Reference_NIST_SPCE/Box-1/force_field_mixing_rules.def b/Examples/Reference_NIST_SPCE/Box-1/force_field_mixing_rules.def new file mode 100644 index 0000000..9cd4678 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-1/force_field_mixing_rules.def @@ -0,0 +1,11 @@ +# general rule for shifted vs truncated +truncated +# general rule tailcorrections +no +# number of defined interactions +2 +# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these +O_spce lennard-jones 78.19743111 3.16555789 +H_spce lennard-jones 0.0 0.0 +# general mixing rule for Lennard-Jones +Lorentz-Berthelot diff --git a/Examples/Reference_NIST_SPCE/Box-1/output.txt b/Examples/Reference_NIST_SPCE/Box-1/output.txt new file mode 100644 index 0000000..92c1971 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-1/output.txt @@ -0,0 +1,442 @@ +/home/z/Desktop/gRASPA_versions/gRASPA_fork/src_clean/nvc_main.xChecking if all inputs are defined +True path of exe is /home/z/Desktop/gRASPA_versions/gRASPA_fork/src_clean/ +There are 1 simulations +running only one simulation +------------------PARSING FORCE FIELD MIXING RULES---------------- +O_spce lennard-jones 78.19743111 3.16555789 +H_spce lennard-jones 0.0 0.0 +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: O_spce, Name_j: O_spce, ep: 65.0169212287, sig: 3.1655578900, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: O_spce, Name_j: H_spce, ep: 0.0000000000, sig: 1.5827789450, shift: 0.0000000000 +i: 3, ii: 1, jj: 1, Name_i: H_spce, Name_j: H_spce, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +-------------PARSING PSEUDO ATOMS FILE------------- +Name: O_spce, 0.00000, 16.00000, -0.84760, 0.00000 +Name: H_spce, 0.00000, 1.00000, 0.42380, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +USE CONFIGURATION FROM RESTARTINITIAL FILE +Random Seed is 0 +Allocate space for adsorbate is 10240 +USE EWALD SUMMATION FOR CHARGE +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Setting Maximum Number of Steps for a Cycle, Max Step = 1 +------------------------------------------------------- +----- OVERWRITTING VDW PARAMETERS ----- +There are 0 overwritting entries, starting from line 6 +========================================== +====== Preparing Simulation box 0 ====== +========================================== +----------------FORCE FIELD OVERWRITTEN (TAIL CORRECTION) PARAMETERS---------------- +TypeI: 0, TypeJ: 0, FF.size: 2, Energy: -547.89946 +------------------------------------------------------------------------------------ +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 0, FrameworkName: Box-1 +Reading Framework 0, UnitCells: 1.00 1.00 1.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Box-1.cif +Number of Unit Cells: 1.00 1.00 1.00 +Box size: +30.00000 0.00000 0.00000 +7.76457 28.97777 0.00000 +-2.61467 -4.69262 29.51513 +NumberOfPseudoAtoms size: 0 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is NOT Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +termsScannedLined.size(): 4 +Using LAMMPS Setup for Ewald, need to specify both Alpha and number of kvectors in simulation.input file +ALpha is 0.28500, Prefactor: 138935.48350 +kmax: 7 7 7, ReciprocalCutOff: 2.30372 +------------------------------------------------------ +Writing Movies every 10000 MC step(s) or cycle(s) +Printing Loadings and energies every 10000 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 41 +-------------- READING AdsorbateComponent 0 (SPCE) -------------- +Adsorbate Component is rigid +O_spce, type: 0, Acharge = -0.84760 +H_spce, type: 1, Acharge = 0.42380 +H_spce, type: 1, Acharge = 0.42380 +Bonds not implemented. Break +Atom [0]: Type [0], Name: O_spce, Mass: 16.000000, position: 0.00000 0.00000 0.00000 +Atom [1]: Type [1], Name: H_spce, Mass: 1.000000, position: 0.81649 0.00000 0.57736 +Atom [2]: Type [1], Name: H_spce, Mass: 1.000000, position: -0.81649 0.00000 0.57736 +Adsorbate Type[0], Name: O_spce, #: 1 +Adsorbate Type[1], Name: H_spce, #: 2 +current adsorbate mass is: 18.000000 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.25000 +Rotation Probability: 0.50000 +Special Rotation Probability: 0.50000 +Widom Probability: 0.50000 +Reinsertion Probability: 0.75000 +Identity Swap Probability: 0.75000 +CBCF Swap Probability: 0.75000 +Swap Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +-------------- END OF READING Component 0 (SPCE) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +RASPA Restart: Now reading Component Info +Adsorbate Component 1, #: 400 +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001 +Allocated 16001 doubles for Blocksums +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00031 +Box Volume: 25658.48298 +Box Beta: 0.00401 +Box Temperature: 300.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 93115.39346; Real: -604643.73945 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 37146.53160, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 9629777.37122 (11581967.10063 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 9507891.21586 (11435371.66160 kJ/mol) +HostEwald took 0.01057 sec +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -23769.72804 (-28588.42915 kJ/mol) +Component 1, Atom Self Exclusion Energy: 24074.44343 (28954.91775 kJ/mol) +DEBUG: comp: 1, IntraE: -23769.72804, SelfE: 24074.44343 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 19200 19200 19200 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 +Wave Vector 6 is 0.00000 0.00000 +Wave Vector 7 is 0.00000 0.00000 +Wave Vector 8 is 0.00000 0.00000 +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 4, Nthread: 128 +GPU Ewald: -118694.26233 +Ewald Summation (total energy) on the CPU took 0.01057 secs +Ewald Summation (total energy) on the GPU took 0.00020 secs +i: 0, j: 0, Ni: 400, Nj: 400, E: -3416.56651 +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 0 full molecule +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 93115.39346; Real: -604643.73945 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 37146.53160, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 9629777.37122 (11581967.10063 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 9507891.21586 (11435371.66160 kJ/mol) +HostEwald took 0.01032 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 4, Nthread: 128 +GPU Ewald: -118694.26233 +Ewald Summation (total energy) on the CPU took 0.01032 secs +Ewald Summation (total energy) on the GPU took 0.00012 secs +i: 0, j: 0, Ni: 400, Nj: 400, E: -3416.56651 +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Printing: Component: 0 [ Box-1.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ SPCE ], NumMol: 400, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +Work took 0.010459 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 93115.39346; Real: -604643.73945 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 37146.53160, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 9629777.37122 (11581967.10063 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 9507891.21586 (11435371.66160 kJ/mol) +HostEwald took 0.01031 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 4, Nthread: 128 +GPU Ewald: -118694.26233 +Ewald Summation (total energy) on the CPU took 0.01031 secs +Ewald Summation (total energy) on the GPU took 0.00014 secs +i: 0, j: 0, Ni: 400, Nj: 400, E: -3416.56651 +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 93115.39346 (111992.14499 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -604643.73945 (-727219.70903 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -84739.62377 (-101918.40338 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -3416.56651 (-4109.18752 [K]) +Total Energy: -599684.53628 (-721255.15494 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 93115.39346 (111992.14499 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -604643.73945 (-727219.70903 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -84739.62377 (-101918.40338 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -3416.56651 (-4109.18752 [K]) +Total Energy: -599684.53628 (-721255.15494 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 93115.39346 (111992.14499 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -604643.73945 (-727219.70903 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -84739.62377 (-101918.40338 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -3416.56651 (-4109.18752 [K]) +Total Energy: -599684.53628 (-721255.15494 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** ENERGY DRIFT *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 0 times, offset: 0, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +System 0 +PseudoAtom Type: O_spce[0], #: 400 +PseudoAtom Type: H_spce[1], #: 800 +Total Program Size: 5579 MB +Resident Set Size: 117 MB +Shared Pages: 94 MB +Text (code): 0 MB +Data + Stack: 69 MB diff --git a/Examples/Reference_NIST_SPCE/Box-1/pseudo_atoms.def b/Examples/Reference_NIST_SPCE/Box-1/pseudo_atoms.def new file mode 100644 index 0000000..2a9a14e --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-1/pseudo_atoms.def @@ -0,0 +1,5 @@ +#number of pseudo atoms +2 +#type print as chem oxi mass charge pol +O_spce yes O Ow 0 16 -0.84760 0 +H_spce yes H Hw 0 1 0.42380 0 diff --git a/Examples/Reference_NIST_SPCE/Box-1/result b/Examples/Reference_NIST_SPCE/Box-1/result new file mode 100644 index 0000000..2149c22 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-1/result @@ -0,0 +1,442 @@ +/home/z/Desktop/gRASPA_fork/src_clean/nvc_main.xChecking if all inputs are defined +True path of exe is /home/z/Desktop/gRASPA_fork/src_clean/ +There are 1 simulations +running only one simulation +------------------PARSING FORCE FIELD MIXING RULES---------------- +O_spce lennard-jones 78.19743111 3.16555789 +H_spce lennard-jones 0.0 0.0 +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: O_spce, Name_j: O_spce, ep: 65.0169212287, sig: 3.1655578900, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: O_spce, Name_j: H_spce, ep: 0.0000000000, sig: 1.5827789450, shift: 0.0000000000 +i: 3, ii: 1, jj: 1, Name_i: H_spce, Name_j: H_spce, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +-------------PARSING PSEUDO ATOMS FILE------------- +Name: O_spce, 0.00000, 16.00000, -0.84760, 0.00000 +Name: H_spce, 0.00000, 1.00000, 0.42380, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +USE CONFIGURATION FROM RESTARTINITIAL FILE +Random Seed is 0 +Allocate space for adsorbate is 10240 +USE EWALD SUMMATION FOR CHARGE +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Setting Maximum Number of Steps for a Cycle, Max Step = 1 +------------------------------------------------------- +----- OVERWRITTING VDW PARAMETERS ----- +There are 0 overwritting entries, starting from line 6 +========================================== +====== Preparing Simulation box 0 ====== +========================================== +----------------FORCE FIELD OVERWRITTEN (TAIL CORRECTION) PARAMETERS---------------- +TypeI: 0, TypeJ: 0, FF.size: 2, Energy: -547.89946 +------------------------------------------------------------------------------------ +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 0, FrameworkName: Box-1 +Reading Framework 0, UnitCells: 1.00 1.00 1.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Box-1.cif +Number of Unit Cells: 1.00 1.00 1.00 +Box size: +30.00000 0.00000 0.00000 +7.76457 28.97777 0.00000 +-2.61467 -4.69262 29.51513 +NumberOfPseudoAtoms size: 0 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is NOT Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +termsScannedLined.size(): 4 +Using LAMMPS Setup for Ewald, need to specify both Alpha and number of kvectors in simulation.input file +ALpha is 0.28500, Prefactor: 138935.48350 +kmax: 7 7 7, ReciprocalCutOff: 2.30372 +------------------------------------------------------ +Writing Movies every 10000 MC step(s) or cycle(s) +Printing Loadings and energies every 10000 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 41 +-------------- READING AdsorbateComponent 0 (SPCE) -------------- +Adsorbate Component is rigid +O_spce, type: 0, Acharge = -0.84760 +H_spce, type: 1, Acharge = 0.42380 +H_spce, type: 1, Acharge = 0.42380 +Bonds not implemented. Break +Atom [0]: Type [0], Name: O_spce, Mass: 16.000000, position: 0.00000 0.00000 0.00000 +Atom [1]: Type [1], Name: H_spce, Mass: 1.000000, position: 0.81649 0.00000 0.57736 +Atom [2]: Type [1], Name: H_spce, Mass: 1.000000, position: -0.81649 0.00000 0.57736 +Adsorbate Type[0], Name: O_spce, #: 1 +Adsorbate Type[1], Name: H_spce, #: 2 +current adsorbate mass is: 18.000000 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.25000 +Rotation Probability: 0.50000 +Special Rotation Probability: 0.50000 +Widom Probability: 0.50000 +Reinsertion Probability: 0.75000 +Identity Swap Probability: 0.75000 +CBCF Swap Probability: 0.75000 +Swap Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +-------------- END OF READING Component 0 (SPCE) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +RASPA Restart: Now reading Component Info +Adsorbate Component 1, #: 400 +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001 +Allocated 16001 doubles for Blocksums +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00031 +Box Volume: 25658.48298 +Box Beta: 0.00401 +Box Temperature: 300.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 93115.39346; Real: -604643.73945 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 37146.53160, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 9629777.37122 (11581967.10063 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 9507891.21586 (11435371.66160 kJ/mol) +HostEwald took 0.01090 sec +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -23769.72804 (-28588.42915 kJ/mol) +Component 1, Atom Self Exclusion Energy: 24074.44343 (28954.91775 kJ/mol) +DEBUG: comp: 1, IntraE: -23769.72804, SelfE: 24074.44343 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 19200 19200 19200 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 +Wave Vector 6 is 0.00000 0.00000 +Wave Vector 7 is 0.00000 0.00000 +Wave Vector 8 is 0.00000 0.00000 +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 4, Nthread: 128 +GPU Ewald: -118694.26233 +Ewald Summation (total energy) on the CPU took 0.01090 secs +Ewald Summation (total energy) on the GPU took 0.00021 secs +i: 0, j: 0, Ni: 400, Nj: 400, E: -3416.56651 +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 0 full molecule +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 93115.39346; Real: -604643.73945 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 37146.53160, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 9629777.37122 (11581967.10063 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 9507891.21586 (11435371.66160 kJ/mol) +HostEwald took 0.01060 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 4, Nthread: 128 +GPU Ewald: -118694.26233 +Ewald Summation (total energy) on the CPU took 0.01060 secs +Ewald Summation (total energy) on the GPU took 0.00014 secs +i: 0, j: 0, Ni: 400, Nj: 400, E: -3416.56651 +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Printing: Component: 0 [ Box-1.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ SPCE ], NumMol: 400, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +Work took 0.010750 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 93115.39346; Real: -604643.73945 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 37146.53160, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 9629777.37122 (11581967.10063 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 9507891.21586 (11435371.66160 kJ/mol) +HostEwald took 0.01065 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 7, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 8, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 4, Nthread: 128 +GPU Ewald: -118694.26233 +Ewald Summation (total energy) on the CPU took 0.01065 secs +Ewald Summation (total energy) on the GPU took 0.00014 secs +i: 0, j: 0, Ni: 400, Nj: 400, E: -3416.56651 +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 93115.39346 (111992.14499 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -604643.73945 (-727219.70903 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -84739.62377 (-101918.40338 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -3416.56651 (-4109.18752 [K]) +Total Energy: -599684.53628 (-721255.15494 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 93115.39346 (111992.14499 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -604643.73945 (-727219.70903 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -84739.62377 (-101918.40338 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -3416.56651 (-4109.18752 [K]) +Total Energy: -599684.53628 (-721255.15494 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 93115.39346 (111992.14499 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -604643.73945 (-727219.70903 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -84739.62377 (-101918.40338 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -3416.56651 (-4109.18752 [K]) +Total Energy: -599684.53628 (-721255.15494 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** ENERGY DRIFT *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 0 times, offset: 0, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +System 0 +PseudoAtom Type: O_spce[0], #: 400 +PseudoAtom Type: H_spce[1], #: 800 +Total Program Size: 5579 MB +Resident Set Size: 117 MB +Shared Pages: 94 MB +Text (code): 0 MB +Data + Stack: 69 MB diff --git a/Examples/Reference_NIST_SPCE/Box-1/simulation.input b/Examples/Reference_NIST_SPCE/Box-1/simulation.input new file mode 100644 index 0000000..024ef94 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-1/simulation.input @@ -0,0 +1,54 @@ +NumberOfInitializationCycles 0 +NumberOfEquilibrationCycles 0 +NumberOfProductionCycles 0 + +UseMaxStep yes +MaxStepPerCycle 1 + +UseChargesFromCIFFile no + +RestartFile yes +RandomSeed 0 + +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 + +NumberOfBlocks 1 +AdsorbateAllocateSpace 10240 +NumberOfSimulations 1 +SingleSimulation yes + +DifferentFrameworks yes +InputFileType cif +FrameworkName Box-1 +UnitCells 0 1 1 1 + +ChargeMethod Ewald +Temperature 300 +Pressure 5100 + +MoviesEvery 10000 +PrintEvery 10000 + +OverlapCriteria 1e5 +CutOffVDW 10.0 +CutOffCoulomb 10.0 +EwaldPrecision 1e-6 + +Ewald_UseLAMMPS_Setup yes + Ewald_Alpha 0.2850 + Ewald_kvectors 7 7 7 + +Component 0 MoleculeName SPCE + IdealGasRosenbluthWeight 1.0 + FugacityCoefficient 1.0 + TranslationProbability 1.0 + RotationProbability 1.0 + ReinsertionProbability 1.0 + SwapProbability 1.0 + RunTMMC no + UseBiasOnMacrostate yes + TMMCMin 0 + TMMCMax 10 + UpdateTMMCEvery 2000 + CreateNumberOfMolecules 0 diff --git a/Examples/Reference_NIST_SPCE/Box-2/Box-1.cif b/Examples/Reference_NIST_SPCE/Box-2/Box-1.cif new file mode 100644 index 0000000..ce84c66 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-2/Box-1.cif @@ -0,0 +1,36 @@ +data_MFI_SI + +_audit_creation_method RASPA-1.0 +_audit_creation_date 2022-11-15 +_audit_author_name 'Zhao Li' + +_citation_author_name 'H. van Koningsveld, H. van Bekkum, and J. C. Jansen' +_citation_title 'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy' +_citation_journal_abbrev 'Acta Cryst.' +_citation_journal_volume B43 +_citation_page_first 127 +_citation_page_last 132 +_citation_year 1987 + +_cell_length_a 30 +_cell_length_b 30 +_cell_length_c 30 +_cell_angle_alpha 100 +_cell_angle_beta 95 +_cell_angle_gamma 75 +_cell_volume 25658.4830 + +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_Hall 'P 1' +_symmetry_space_group_name_H-M 'P 1' +_symmetry_Int_Tables_number 1 + +_symmetry_equiv_pos_as_xyz 'x,y,z' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_charge diff --git a/Examples/Reference_NIST_SPCE/Box-2/Box-2.cif b/Examples/Reference_NIST_SPCE/Box-2/Box-2.cif new file mode 100644 index 0000000..ba84892 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-2/Box-2.cif @@ -0,0 +1,36 @@ +data_MFI_SI + +_audit_creation_method RASPA-1.0 +_audit_creation_date 2022-11-15 +_audit_author_name 'Zhao Li' + +_citation_author_name 'H. van Koningsveld, H. van Bekkum, and J. C. Jansen' +_citation_title 'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy' +_citation_journal_abbrev 'Acta Cryst.' +_citation_journal_volume B43 +_citation_page_first 127 +_citation_page_last 132 +_citation_year 1987 + +_cell_length_a 27 +_cell_length_b 30 +_cell_length_c 36 +_cell_angle_alpha 90 +_cell_angle_beta 75 +_cell_angle_gamma 90 +_cell_volume 28166.3971 + +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_Hall 'P 1' +_symmetry_space_group_name_H-M 'P 1' +_symmetry_Int_Tables_number 1 + +_symmetry_equiv_pos_as_xyz 'x,y,z' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_charge diff --git a/Examples/Reference_NIST_SPCE/Box-2/RestartInitial/System_0/restartfile b/Examples/Reference_NIST_SPCE/Box-2/RestartInitial/System_0/restartfile new file mode 100644 index 0000000..00b0b28 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-2/RestartInitial/System_0/restartfile @@ -0,0 +1,5441 @@ +Cell info: +======================================================================== +number-of-unit-cells: 1 1 1 +unit-cell-vector-a: 27 0 0 +unit-cell-vector-b: 1.83697e-15 30 0 +unit-cell-vector-c: 9.31749 1.63383e-15 34.7733 + +cell-vector-a: 27 0 0 +cell-vector-b: 1.83697e-15 30 0 +cell-vector-c: 9.31749 1.63383e-15 34.7733 + +cell-lengths: 27 30 34.7733 +cell-angles: 90 90 90 + + +Maximum changes for MC-moves: +======================================================================== +Maximum-volume-change: 0.006250 +Maximum-Gibbs-volume-change: 0.025000 +Maximum-box-shape-change: 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000 + + +Acceptance targets for MC-moves: +======================================================================== +Target-volume-change: 0.500000 +Target-box-shape-change: 0.500000 +Target-Gibbs-volume-change: 0.500000 + + +Components: 1 (Adsorbates 300, Cations 0) +======================================================================== +Components 0 (SPCE) + +Maximum-translation-change component 0: 2.7 3 3.47733 +Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 +Maximum-rotation-change component 0: 0.523583 0.523583 0.523583 + +Reactions: 0 + +Component: 0 Adsorbate 300 molecules of SPCE +------------------------------------------------------------------------ +Adsorbate-atom-position: 0 0 -14.65124442 14.3967755 -6.429187069 +Adsorbate-atom-position: 0 1 -15.11255211 -14.73012435 -6.271417135 +Adsorbate-atom-position: 0 2 -13.67658241 14.55800288 -6.584234429 +Adsorbate-atom-position: 1 0 -14.73239475 -5.727581164 -16.87280754 +Adsorbate-atom-position: 1 1 -6.01882601 -6.258950501 17.30644222 +Adsorbate-atom-position: 1 2 -14.88295899 -4.751796642 -17.03147379 +Adsorbate-atom-position: 2 0 -6.07250299 0.881126988 4.147120276 +Adsorbate-atom-position: 2 1 -6.9563112 0.851072266 3.680237248 +Adsorbate-atom-position: 2 2 -5.472379234 0.175469853 3.770424795 +Adsorbate-atom-position: 3 0 -1.905610605 11.24226311 11.66216642 +Adsorbate-atom-position: 3 1 -0.981637432 11.47992061 11.96182037 +Adsorbate-atom-position: 3 2 -2.43925272 12.07797394 11.53249955 +Adsorbate-atom-position: 4 0 -16.25437933 -7.617731084 -10.63609222 +Adsorbate-atom-position: 4 1 9.914687648 -7.157979194 -10.32275773 +Adsorbate-atom-position: 4 2 -16.17634572 -8.507780802 -10.18695721 +Adsorbate-atom-position: 5 0 9.313914147 -11.4274429 -11.77446212 +Adsorbate-atom-position: 5 1 8.370753752 -11.44327144 -11.44250139 +Adsorbate-atom-position: 5 2 9.75040423 -10.57140085 -11.4975715 +Adsorbate-atom-position: 6 0 9.495411763 -10.66029107 -7.522708204 +Adsorbate-atom-position: 6 1 9.961344237 -10.435873 -6.666820679 +Adsorbate-atom-position: 6 2 9.292279493 -11.63919111 -7.544889232 +Adsorbate-atom-position: 7 0 -10.08824481 8.607639415 -8.962314857 +Adsorbate-atom-position: 7 1 -10.1629493 8.865292453 -7.998969565 +Adsorbate-atom-position: 7 2 -9.765127122 7.663762458 -9.030807576 +Adsorbate-atom-position: 8 0 13.7011877 2.950833852 10.28740461 +Adsorbate-atom-position: 8 1 12.84282423 2.818321616 9.791771024 +Adsorbate-atom-position: 8 2 14.13544673 2.063930623 10.44495384 +Adsorbate-atom-position: 9 0 -0.615195921 -10.58483533 -9.52378607 +Adsorbate-atom-position: 9 1 0.204527854 -10.01212578 -9.516255366 +Adsorbate-atom-position: 9 2 -0.470991467 -11.36522941 -10.1322186 +Adsorbate-atom-position: 10 0 -1.361989126 -6.459501561 -2.206879021 +Adsorbate-atom-position: 10 1 -0.927481481 -7.29135162 -1.861584094 +Adsorbate-atom-position: 10 2 -1.247932971 -5.722638786 -1.540527428 +Adsorbate-atom-position: 11 0 16.59903113 0.861739406 14.51762957 +Adsorbate-atom-position: 11 1 16.38274271 -0.105024176 14.65396552 +Adsorbate-atom-position: 11 2 16.20423506 1.399855884 15.26232193 +Adsorbate-atom-position: 12 0 -0.498853429 7.178526285 6.637349486 +Adsorbate-atom-position: 12 1 -0.696947856 7.001488979 5.673287045 +Adsorbate-atom-position: 12 2 -0.842622707 6.421341662 7.192771965 +Adsorbate-atom-position: 13 0 -7.379845082 -10.45898332 -9.139279046 +Adsorbate-atom-position: 13 1 -6.800846896 -10.22378064 -9.919945938 +Adsorbate-atom-position: 13 2 -6.833599172 -10.44125051 -8.301841913 +Adsorbate-atom-position: 14 0 2.632861597 -12.38215406 -3.795323859 +Adsorbate-atom-position: 14 1 3.165158744 -11.61870639 -3.429526916 +Adsorbate-atom-position: 14 2 2.062845897 -12.05930202 -4.550869135 +Adsorbate-atom-position: 15 0 14.341373 -13.34293616 3.429658677 +Adsorbate-atom-position: 15 1 13.68679234 -13.096688 4.144421579 +Adsorbate-atom-position: 15 2 -12.48276203 -14.32677416 3.463338179 +Adsorbate-atom-position: 16 0 -8.640175474 -1.092812821 11.89334753 +Adsorbate-atom-position: 16 1 -9.088723784 -0.562540814 12.61280289 +Adsorbate-atom-position: 16 2 -7.725702096 -0.723495004 11.72799097 +Adsorbate-atom-position: 17 0 -6.239086929 -11.26132614 5.356005715 +Adsorbate-atom-position: 17 1 -6.826129891 -12.01108767 5.050656382 +Adsorbate-atom-position: 17 2 -5.40226548 -11.6349494 5.756175084 +Adsorbate-atom-position: 18 0 -1.088853103 8.977171657 4.318820318 +Adsorbate-atom-position: 18 1 -2.080710286 9.100808701 4.288271849 +Adsorbate-atom-position: 18 2 -0.775653947 9.028169512 5.267137516 +Adsorbate-atom-position: 19 0 -9.181348699 -5.111589722 -3.393457964 +Adsorbate-atom-position: 19 1 -9.038607752 -6.077735683 -3.608369582 +Adsorbate-atom-position: 19 2 -8.316976465 -4.617777666 -3.488380538 +Adsorbate-atom-position: 20 0 -5.221551034 -2.526981339 16.92152086 +Adsorbate-atom-position: 20 1 -5.430674336 -2.112958932 16.03560163 +Adsorbate-atom-position: 20 2 -15.38806589 -2.676651896 -17.34510572 +Adsorbate-atom-position: 21 0 9.021564909 1.138316273 0.625412854 +Adsorbate-atom-position: 21 1 8.030334713 1.247615412 0.551140412 +Adsorbate-atom-position: 21 2 9.297374209 0.286908735 0.179280098 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+Adsorbate-atom-charge: 120 0 -0.8476 +Adsorbate-atom-charge: 120 1 0.4238 +Adsorbate-atom-charge: 120 2 0.4238 +Adsorbate-atom-charge: 121 0 -0.8476 +Adsorbate-atom-charge: 121 1 0.4238 +Adsorbate-atom-charge: 121 2 0.4238 +Adsorbate-atom-charge: 122 0 -0.8476 +Adsorbate-atom-charge: 122 1 0.4238 +Adsorbate-atom-charge: 122 2 0.4238 +Adsorbate-atom-charge: 123 0 -0.8476 +Adsorbate-atom-charge: 123 1 0.4238 +Adsorbate-atom-charge: 123 2 0.4238 +Adsorbate-atom-charge: 124 0 -0.8476 +Adsorbate-atom-charge: 124 1 0.4238 +Adsorbate-atom-charge: 124 2 0.4238 +Adsorbate-atom-charge: 125 0 -0.8476 +Adsorbate-atom-charge: 125 1 0.4238 +Adsorbate-atom-charge: 125 2 0.4238 +Adsorbate-atom-charge: 126 0 -0.8476 +Adsorbate-atom-charge: 126 1 0.4238 +Adsorbate-atom-charge: 126 2 0.4238 +Adsorbate-atom-charge: 127 0 -0.8476 +Adsorbate-atom-charge: 127 1 0.4238 +Adsorbate-atom-charge: 127 2 0.4238 +Adsorbate-atom-charge: 128 0 -0.8476 +Adsorbate-atom-charge: 128 1 0.4238 +Adsorbate-atom-charge: 128 2 0.4238 +Adsorbate-atom-charge: 129 0 -0.8476 +Adsorbate-atom-charge: 129 1 0.4238 +Adsorbate-atom-charge: 129 2 0.4238 +Adsorbate-atom-charge: 130 0 -0.8476 +Adsorbate-atom-charge: 130 1 0.4238 +Adsorbate-atom-charge: 130 2 0.4238 +Adsorbate-atom-charge: 131 0 -0.8476 +Adsorbate-atom-charge: 131 1 0.4238 +Adsorbate-atom-charge: 131 2 0.4238 +Adsorbate-atom-charge: 132 0 -0.8476 +Adsorbate-atom-charge: 132 1 0.4238 +Adsorbate-atom-charge: 132 2 0.4238 +Adsorbate-atom-charge: 133 0 -0.8476 +Adsorbate-atom-charge: 133 1 0.4238 +Adsorbate-atom-charge: 133 2 0.4238 +Adsorbate-atom-charge: 134 0 -0.8476 +Adsorbate-atom-charge: 134 1 0.4238 +Adsorbate-atom-charge: 134 2 0.4238 +Adsorbate-atom-charge: 135 0 -0.8476 +Adsorbate-atom-charge: 135 1 0.4238 +Adsorbate-atom-charge: 135 2 0.4238 +Adsorbate-atom-charge: 136 0 -0.8476 +Adsorbate-atom-charge: 136 1 0.4238 +Adsorbate-atom-charge: 136 2 0.4238 +Adsorbate-atom-charge: 137 0 -0.8476 +Adsorbate-atom-charge: 137 1 0.4238 +Adsorbate-atom-charge: 137 2 0.4238 +Adsorbate-atom-charge: 138 0 -0.8476 +Adsorbate-atom-charge: 138 1 0.4238 +Adsorbate-atom-charge: 138 2 0.4238 +Adsorbate-atom-charge: 139 0 -0.8476 +Adsorbate-atom-charge: 139 1 0.4238 +Adsorbate-atom-charge: 139 2 0.4238 +Adsorbate-atom-charge: 140 0 -0.8476 +Adsorbate-atom-charge: 140 1 0.4238 +Adsorbate-atom-charge: 140 2 0.4238 +Adsorbate-atom-charge: 141 0 -0.8476 +Adsorbate-atom-charge: 141 1 0.4238 +Adsorbate-atom-charge: 141 2 0.4238 +Adsorbate-atom-charge: 142 0 -0.8476 +Adsorbate-atom-charge: 142 1 0.4238 +Adsorbate-atom-charge: 142 2 0.4238 +Adsorbate-atom-charge: 143 0 -0.8476 +Adsorbate-atom-charge: 143 1 0.4238 +Adsorbate-atom-charge: 143 2 0.4238 +Adsorbate-atom-charge: 144 0 -0.8476 +Adsorbate-atom-charge: 144 1 0.4238 +Adsorbate-atom-charge: 144 2 0.4238 +Adsorbate-atom-charge: 145 0 -0.8476 +Adsorbate-atom-charge: 145 1 0.4238 +Adsorbate-atom-charge: 145 2 0.4238 +Adsorbate-atom-charge: 146 0 -0.8476 +Adsorbate-atom-charge: 146 1 0.4238 +Adsorbate-atom-charge: 146 2 0.4238 +Adsorbate-atom-charge: 147 0 -0.8476 +Adsorbate-atom-charge: 147 1 0.4238 +Adsorbate-atom-charge: 147 2 0.4238 +Adsorbate-atom-charge: 148 0 -0.8476 +Adsorbate-atom-charge: 148 1 0.4238 +Adsorbate-atom-charge: 148 2 0.4238 +Adsorbate-atom-charge: 149 0 -0.8476 +Adsorbate-atom-charge: 149 1 0.4238 +Adsorbate-atom-charge: 149 2 0.4238 +Adsorbate-atom-charge: 150 0 -0.8476 +Adsorbate-atom-charge: 150 1 0.4238 +Adsorbate-atom-charge: 150 2 0.4238 +Adsorbate-atom-charge: 151 0 -0.8476 +Adsorbate-atom-charge: 151 1 0.4238 +Adsorbate-atom-charge: 151 2 0.4238 +Adsorbate-atom-charge: 152 0 -0.8476 +Adsorbate-atom-charge: 152 1 0.4238 +Adsorbate-atom-charge: 152 2 0.4238 +Adsorbate-atom-charge: 153 0 -0.8476 +Adsorbate-atom-charge: 153 1 0.4238 +Adsorbate-atom-charge: 153 2 0.4238 +Adsorbate-atom-charge: 154 0 -0.8476 +Adsorbate-atom-charge: 154 1 0.4238 +Adsorbate-atom-charge: 154 2 0.4238 +Adsorbate-atom-charge: 155 0 -0.8476 +Adsorbate-atom-charge: 155 1 0.4238 +Adsorbate-atom-charge: 155 2 0.4238 +Adsorbate-atom-charge: 156 0 -0.8476 +Adsorbate-atom-charge: 156 1 0.4238 +Adsorbate-atom-charge: 156 2 0.4238 +Adsorbate-atom-charge: 157 0 -0.8476 +Adsorbate-atom-charge: 157 1 0.4238 +Adsorbate-atom-charge: 157 2 0.4238 +Adsorbate-atom-charge: 158 0 -0.8476 +Adsorbate-atom-charge: 158 1 0.4238 +Adsorbate-atom-charge: 158 2 0.4238 +Adsorbate-atom-charge: 159 0 -0.8476 +Adsorbate-atom-charge: 159 1 0.4238 +Adsorbate-atom-charge: 159 2 0.4238 +Adsorbate-atom-charge: 160 0 -0.8476 +Adsorbate-atom-charge: 160 1 0.4238 +Adsorbate-atom-charge: 160 2 0.4238 +Adsorbate-atom-charge: 161 0 -0.8476 +Adsorbate-atom-charge: 161 1 0.4238 +Adsorbate-atom-charge: 161 2 0.4238 +Adsorbate-atom-charge: 162 0 -0.8476 +Adsorbate-atom-charge: 162 1 0.4238 +Adsorbate-atom-charge: 162 2 0.4238 +Adsorbate-atom-charge: 163 0 -0.8476 +Adsorbate-atom-charge: 163 1 0.4238 +Adsorbate-atom-charge: 163 2 0.4238 +Adsorbate-atom-charge: 164 0 -0.8476 +Adsorbate-atom-charge: 164 1 0.4238 +Adsorbate-atom-charge: 164 2 0.4238 +Adsorbate-atom-charge: 165 0 -0.8476 +Adsorbate-atom-charge: 165 1 0.4238 +Adsorbate-atom-charge: 165 2 0.4238 +Adsorbate-atom-charge: 166 0 -0.8476 +Adsorbate-atom-charge: 166 1 0.4238 +Adsorbate-atom-charge: 166 2 0.4238 +Adsorbate-atom-charge: 167 0 -0.8476 +Adsorbate-atom-charge: 167 1 0.4238 +Adsorbate-atom-charge: 167 2 0.4238 +Adsorbate-atom-charge: 168 0 -0.8476 +Adsorbate-atom-charge: 168 1 0.4238 +Adsorbate-atom-charge: 168 2 0.4238 +Adsorbate-atom-charge: 169 0 -0.8476 +Adsorbate-atom-charge: 169 1 0.4238 +Adsorbate-atom-charge: 169 2 0.4238 +Adsorbate-atom-charge: 170 0 -0.8476 +Adsorbate-atom-charge: 170 1 0.4238 +Adsorbate-atom-charge: 170 2 0.4238 +Adsorbate-atom-charge: 171 0 -0.8476 +Adsorbate-atom-charge: 171 1 0.4238 +Adsorbate-atom-charge: 171 2 0.4238 +Adsorbate-atom-charge: 172 0 -0.8476 +Adsorbate-atom-charge: 172 1 0.4238 +Adsorbate-atom-charge: 172 2 0.4238 +Adsorbate-atom-charge: 173 0 -0.8476 +Adsorbate-atom-charge: 173 1 0.4238 +Adsorbate-atom-charge: 173 2 0.4238 +Adsorbate-atom-charge: 174 0 -0.8476 +Adsorbate-atom-charge: 174 1 0.4238 +Adsorbate-atom-charge: 174 2 0.4238 +Adsorbate-atom-charge: 175 0 -0.8476 +Adsorbate-atom-charge: 175 1 0.4238 +Adsorbate-atom-charge: 175 2 0.4238 +Adsorbate-atom-charge: 176 0 -0.8476 +Adsorbate-atom-charge: 176 1 0.4238 +Adsorbate-atom-charge: 176 2 0.4238 +Adsorbate-atom-charge: 177 0 -0.8476 +Adsorbate-atom-charge: 177 1 0.4238 +Adsorbate-atom-charge: 177 2 0.4238 +Adsorbate-atom-charge: 178 0 -0.8476 +Adsorbate-atom-charge: 178 1 0.4238 +Adsorbate-atom-charge: 178 2 0.4238 +Adsorbate-atom-charge: 179 0 -0.8476 +Adsorbate-atom-charge: 179 1 0.4238 +Adsorbate-atom-charge: 179 2 0.4238 +Adsorbate-atom-charge: 180 0 -0.8476 +Adsorbate-atom-charge: 180 1 0.4238 +Adsorbate-atom-charge: 180 2 0.4238 +Adsorbate-atom-charge: 181 0 -0.8476 +Adsorbate-atom-charge: 181 1 0.4238 +Adsorbate-atom-charge: 181 2 0.4238 +Adsorbate-atom-charge: 182 0 -0.8476 +Adsorbate-atom-charge: 182 1 0.4238 +Adsorbate-atom-charge: 182 2 0.4238 +Adsorbate-atom-charge: 183 0 -0.8476 +Adsorbate-atom-charge: 183 1 0.4238 +Adsorbate-atom-charge: 183 2 0.4238 +Adsorbate-atom-charge: 184 0 -0.8476 +Adsorbate-atom-charge: 184 1 0.4238 +Adsorbate-atom-charge: 184 2 0.4238 +Adsorbate-atom-charge: 185 0 -0.8476 +Adsorbate-atom-charge: 185 1 0.4238 +Adsorbate-atom-charge: 185 2 0.4238 +Adsorbate-atom-charge: 186 0 -0.8476 +Adsorbate-atom-charge: 186 1 0.4238 +Adsorbate-atom-charge: 186 2 0.4238 +Adsorbate-atom-charge: 187 0 -0.8476 +Adsorbate-atom-charge: 187 1 0.4238 +Adsorbate-atom-charge: 187 2 0.4238 +Adsorbate-atom-charge: 188 0 -0.8476 +Adsorbate-atom-charge: 188 1 0.4238 +Adsorbate-atom-charge: 188 2 0.4238 +Adsorbate-atom-charge: 189 0 -0.8476 +Adsorbate-atom-charge: 189 1 0.4238 +Adsorbate-atom-charge: 189 2 0.4238 +Adsorbate-atom-charge: 190 0 -0.8476 +Adsorbate-atom-charge: 190 1 0.4238 +Adsorbate-atom-charge: 190 2 0.4238 +Adsorbate-atom-charge: 191 0 -0.8476 +Adsorbate-atom-charge: 191 1 0.4238 +Adsorbate-atom-charge: 191 2 0.4238 +Adsorbate-atom-charge: 192 0 -0.8476 +Adsorbate-atom-charge: 192 1 0.4238 +Adsorbate-atom-charge: 192 2 0.4238 +Adsorbate-atom-charge: 193 0 -0.8476 +Adsorbate-atom-charge: 193 1 0.4238 +Adsorbate-atom-charge: 193 2 0.4238 +Adsorbate-atom-charge: 194 0 -0.8476 +Adsorbate-atom-charge: 194 1 0.4238 +Adsorbate-atom-charge: 194 2 0.4238 +Adsorbate-atom-charge: 195 0 -0.8476 +Adsorbate-atom-charge: 195 1 0.4238 +Adsorbate-atom-charge: 195 2 0.4238 +Adsorbate-atom-charge: 196 0 -0.8476 +Adsorbate-atom-charge: 196 1 0.4238 +Adsorbate-atom-charge: 196 2 0.4238 +Adsorbate-atom-charge: 197 0 -0.8476 +Adsorbate-atom-charge: 197 1 0.4238 +Adsorbate-atom-charge: 197 2 0.4238 +Adsorbate-atom-charge: 198 0 -0.8476 +Adsorbate-atom-charge: 198 1 0.4238 +Adsorbate-atom-charge: 198 2 0.4238 +Adsorbate-atom-charge: 199 0 -0.8476 +Adsorbate-atom-charge: 199 1 0.4238 +Adsorbate-atom-charge: 199 2 0.4238 +Adsorbate-atom-charge: 200 0 -0.8476 +Adsorbate-atom-charge: 200 1 0.4238 +Adsorbate-atom-charge: 200 2 0.4238 +Adsorbate-atom-charge: 201 0 -0.8476 +Adsorbate-atom-charge: 201 1 0.4238 +Adsorbate-atom-charge: 201 2 0.4238 +Adsorbate-atom-charge: 202 0 -0.8476 +Adsorbate-atom-charge: 202 1 0.4238 +Adsorbate-atom-charge: 202 2 0.4238 +Adsorbate-atom-charge: 203 0 -0.8476 +Adsorbate-atom-charge: 203 1 0.4238 +Adsorbate-atom-charge: 203 2 0.4238 +Adsorbate-atom-charge: 204 0 -0.8476 +Adsorbate-atom-charge: 204 1 0.4238 +Adsorbate-atom-charge: 204 2 0.4238 +Adsorbate-atom-charge: 205 0 -0.8476 +Adsorbate-atom-charge: 205 1 0.4238 +Adsorbate-atom-charge: 205 2 0.4238 +Adsorbate-atom-charge: 206 0 -0.8476 +Adsorbate-atom-charge: 206 1 0.4238 +Adsorbate-atom-charge: 206 2 0.4238 +Adsorbate-atom-charge: 207 0 -0.8476 +Adsorbate-atom-charge: 207 1 0.4238 +Adsorbate-atom-charge: 207 2 0.4238 +Adsorbate-atom-charge: 208 0 -0.8476 +Adsorbate-atom-charge: 208 1 0.4238 +Adsorbate-atom-charge: 208 2 0.4238 +Adsorbate-atom-charge: 209 0 -0.8476 +Adsorbate-atom-charge: 209 1 0.4238 +Adsorbate-atom-charge: 209 2 0.4238 +Adsorbate-atom-charge: 210 0 -0.8476 +Adsorbate-atom-charge: 210 1 0.4238 +Adsorbate-atom-charge: 210 2 0.4238 +Adsorbate-atom-charge: 211 0 -0.8476 +Adsorbate-atom-charge: 211 1 0.4238 +Adsorbate-atom-charge: 211 2 0.4238 +Adsorbate-atom-charge: 212 0 -0.8476 +Adsorbate-atom-charge: 212 1 0.4238 +Adsorbate-atom-charge: 212 2 0.4238 +Adsorbate-atom-charge: 213 0 -0.8476 +Adsorbate-atom-charge: 213 1 0.4238 +Adsorbate-atom-charge: 213 2 0.4238 +Adsorbate-atom-charge: 214 0 -0.8476 +Adsorbate-atom-charge: 214 1 0.4238 +Adsorbate-atom-charge: 214 2 0.4238 +Adsorbate-atom-charge: 215 0 -0.8476 +Adsorbate-atom-charge: 215 1 0.4238 +Adsorbate-atom-charge: 215 2 0.4238 +Adsorbate-atom-charge: 216 0 -0.8476 +Adsorbate-atom-charge: 216 1 0.4238 +Adsorbate-atom-charge: 216 2 0.4238 +Adsorbate-atom-charge: 217 0 -0.8476 +Adsorbate-atom-charge: 217 1 0.4238 +Adsorbate-atom-charge: 217 2 0.4238 +Adsorbate-atom-charge: 218 0 -0.8476 +Adsorbate-atom-charge: 218 1 0.4238 +Adsorbate-atom-charge: 218 2 0.4238 +Adsorbate-atom-charge: 219 0 -0.8476 +Adsorbate-atom-charge: 219 1 0.4238 +Adsorbate-atom-charge: 219 2 0.4238 +Adsorbate-atom-charge: 220 0 -0.8476 +Adsorbate-atom-charge: 220 1 0.4238 +Adsorbate-atom-charge: 220 2 0.4238 +Adsorbate-atom-charge: 221 0 -0.8476 +Adsorbate-atom-charge: 221 1 0.4238 +Adsorbate-atom-charge: 221 2 0.4238 +Adsorbate-atom-charge: 222 0 -0.8476 +Adsorbate-atom-charge: 222 1 0.4238 +Adsorbate-atom-charge: 222 2 0.4238 +Adsorbate-atom-charge: 223 0 -0.8476 +Adsorbate-atom-charge: 223 1 0.4238 +Adsorbate-atom-charge: 223 2 0.4238 +Adsorbate-atom-charge: 224 0 -0.8476 +Adsorbate-atom-charge: 224 1 0.4238 +Adsorbate-atom-charge: 224 2 0.4238 +Adsorbate-atom-charge: 225 0 -0.8476 +Adsorbate-atom-charge: 225 1 0.4238 +Adsorbate-atom-charge: 225 2 0.4238 +Adsorbate-atom-charge: 226 0 -0.8476 +Adsorbate-atom-charge: 226 1 0.4238 +Adsorbate-atom-charge: 226 2 0.4238 +Adsorbate-atom-charge: 227 0 -0.8476 +Adsorbate-atom-charge: 227 1 0.4238 +Adsorbate-atom-charge: 227 2 0.4238 +Adsorbate-atom-charge: 228 0 -0.8476 +Adsorbate-atom-charge: 228 1 0.4238 +Adsorbate-atom-charge: 228 2 0.4238 +Adsorbate-atom-charge: 229 0 -0.8476 +Adsorbate-atom-charge: 229 1 0.4238 +Adsorbate-atom-charge: 229 2 0.4238 +Adsorbate-atom-charge: 230 0 -0.8476 +Adsorbate-atom-charge: 230 1 0.4238 +Adsorbate-atom-charge: 230 2 0.4238 +Adsorbate-atom-charge: 231 0 -0.8476 +Adsorbate-atom-charge: 231 1 0.4238 +Adsorbate-atom-charge: 231 2 0.4238 +Adsorbate-atom-charge: 232 0 -0.8476 +Adsorbate-atom-charge: 232 1 0.4238 +Adsorbate-atom-charge: 232 2 0.4238 +Adsorbate-atom-charge: 233 0 -0.8476 +Adsorbate-atom-charge: 233 1 0.4238 +Adsorbate-atom-charge: 233 2 0.4238 +Adsorbate-atom-charge: 234 0 -0.8476 +Adsorbate-atom-charge: 234 1 0.4238 +Adsorbate-atom-charge: 234 2 0.4238 +Adsorbate-atom-charge: 235 0 -0.8476 +Adsorbate-atom-charge: 235 1 0.4238 +Adsorbate-atom-charge: 235 2 0.4238 +Adsorbate-atom-charge: 236 0 -0.8476 +Adsorbate-atom-charge: 236 1 0.4238 +Adsorbate-atom-charge: 236 2 0.4238 +Adsorbate-atom-charge: 237 0 -0.8476 +Adsorbate-atom-charge: 237 1 0.4238 +Adsorbate-atom-charge: 237 2 0.4238 +Adsorbate-atom-charge: 238 0 -0.8476 +Adsorbate-atom-charge: 238 1 0.4238 +Adsorbate-atom-charge: 238 2 0.4238 +Adsorbate-atom-charge: 239 0 -0.8476 +Adsorbate-atom-charge: 239 1 0.4238 +Adsorbate-atom-charge: 239 2 0.4238 +Adsorbate-atom-charge: 240 0 -0.8476 +Adsorbate-atom-charge: 240 1 0.4238 +Adsorbate-atom-charge: 240 2 0.4238 +Adsorbate-atom-charge: 241 0 -0.8476 +Adsorbate-atom-charge: 241 1 0.4238 +Adsorbate-atom-charge: 241 2 0.4238 +Adsorbate-atom-charge: 242 0 -0.8476 +Adsorbate-atom-charge: 242 1 0.4238 +Adsorbate-atom-charge: 242 2 0.4238 +Adsorbate-atom-charge: 243 0 -0.8476 +Adsorbate-atom-charge: 243 1 0.4238 +Adsorbate-atom-charge: 243 2 0.4238 +Adsorbate-atom-charge: 244 0 -0.8476 +Adsorbate-atom-charge: 244 1 0.4238 +Adsorbate-atom-charge: 244 2 0.4238 +Adsorbate-atom-charge: 245 0 -0.8476 +Adsorbate-atom-charge: 245 1 0.4238 +Adsorbate-atom-charge: 245 2 0.4238 +Adsorbate-atom-charge: 246 0 -0.8476 +Adsorbate-atom-charge: 246 1 0.4238 +Adsorbate-atom-charge: 246 2 0.4238 +Adsorbate-atom-charge: 247 0 -0.8476 +Adsorbate-atom-charge: 247 1 0.4238 +Adsorbate-atom-charge: 247 2 0.4238 +Adsorbate-atom-charge: 248 0 -0.8476 +Adsorbate-atom-charge: 248 1 0.4238 +Adsorbate-atom-charge: 248 2 0.4238 +Adsorbate-atom-charge: 249 0 -0.8476 +Adsorbate-atom-charge: 249 1 0.4238 +Adsorbate-atom-charge: 249 2 0.4238 +Adsorbate-atom-charge: 250 0 -0.8476 +Adsorbate-atom-charge: 250 1 0.4238 +Adsorbate-atom-charge: 250 2 0.4238 +Adsorbate-atom-charge: 251 0 -0.8476 +Adsorbate-atom-charge: 251 1 0.4238 +Adsorbate-atom-charge: 251 2 0.4238 +Adsorbate-atom-charge: 252 0 -0.8476 +Adsorbate-atom-charge: 252 1 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+Adsorbate-atom-fixed: 209 0 0 0 0 +Adsorbate-atom-fixed: 209 1 0 0 0 +Adsorbate-atom-fixed: 209 2 0 0 0 +Adsorbate-atom-fixed: 210 0 0 0 0 +Adsorbate-atom-fixed: 210 1 0 0 0 +Adsorbate-atom-fixed: 210 2 0 0 0 +Adsorbate-atom-fixed: 211 0 0 0 0 +Adsorbate-atom-fixed: 211 1 0 0 0 +Adsorbate-atom-fixed: 211 2 0 0 0 +Adsorbate-atom-fixed: 212 0 0 0 0 +Adsorbate-atom-fixed: 212 1 0 0 0 +Adsorbate-atom-fixed: 212 2 0 0 0 +Adsorbate-atom-fixed: 213 0 0 0 0 +Adsorbate-atom-fixed: 213 1 0 0 0 +Adsorbate-atom-fixed: 213 2 0 0 0 +Adsorbate-atom-fixed: 214 0 0 0 0 +Adsorbate-atom-fixed: 214 1 0 0 0 +Adsorbate-atom-fixed: 214 2 0 0 0 +Adsorbate-atom-fixed: 215 0 0 0 0 +Adsorbate-atom-fixed: 215 1 0 0 0 +Adsorbate-atom-fixed: 215 2 0 0 0 +Adsorbate-atom-fixed: 216 0 0 0 0 +Adsorbate-atom-fixed: 216 1 0 0 0 +Adsorbate-atom-fixed: 216 2 0 0 0 +Adsorbate-atom-fixed: 217 0 0 0 0 +Adsorbate-atom-fixed: 217 1 0 0 0 +Adsorbate-atom-fixed: 217 2 0 0 0 +Adsorbate-atom-fixed: 218 0 0 0 0 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+Adsorbate-atom-fixed: 227 2 0 0 0 +Adsorbate-atom-fixed: 228 0 0 0 0 +Adsorbate-atom-fixed: 228 1 0 0 0 +Adsorbate-atom-fixed: 228 2 0 0 0 +Adsorbate-atom-fixed: 229 0 0 0 0 +Adsorbate-atom-fixed: 229 1 0 0 0 +Adsorbate-atom-fixed: 229 2 0 0 0 +Adsorbate-atom-fixed: 230 0 0 0 0 +Adsorbate-atom-fixed: 230 1 0 0 0 +Adsorbate-atom-fixed: 230 2 0 0 0 +Adsorbate-atom-fixed: 231 0 0 0 0 +Adsorbate-atom-fixed: 231 1 0 0 0 +Adsorbate-atom-fixed: 231 2 0 0 0 +Adsorbate-atom-fixed: 232 0 0 0 0 +Adsorbate-atom-fixed: 232 1 0 0 0 +Adsorbate-atom-fixed: 232 2 0 0 0 +Adsorbate-atom-fixed: 233 0 0 0 0 +Adsorbate-atom-fixed: 233 1 0 0 0 +Adsorbate-atom-fixed: 233 2 0 0 0 +Adsorbate-atom-fixed: 234 0 0 0 0 +Adsorbate-atom-fixed: 234 1 0 0 0 +Adsorbate-atom-fixed: 234 2 0 0 0 +Adsorbate-atom-fixed: 235 0 0 0 0 +Adsorbate-atom-fixed: 235 1 0 0 0 +Adsorbate-atom-fixed: 235 2 0 0 0 +Adsorbate-atom-fixed: 236 0 0 0 0 +Adsorbate-atom-fixed: 236 1 0 0 0 +Adsorbate-atom-fixed: 236 2 0 0 0 +Adsorbate-atom-fixed: 237 0 0 0 0 +Adsorbate-atom-fixed: 237 1 0 0 0 +Adsorbate-atom-fixed: 237 2 0 0 0 +Adsorbate-atom-fixed: 238 0 0 0 0 +Adsorbate-atom-fixed: 238 1 0 0 0 +Adsorbate-atom-fixed: 238 2 0 0 0 +Adsorbate-atom-fixed: 239 0 0 0 0 +Adsorbate-atom-fixed: 239 1 0 0 0 +Adsorbate-atom-fixed: 239 2 0 0 0 +Adsorbate-atom-fixed: 240 0 0 0 0 +Adsorbate-atom-fixed: 240 1 0 0 0 +Adsorbate-atom-fixed: 240 2 0 0 0 +Adsorbate-atom-fixed: 241 0 0 0 0 +Adsorbate-atom-fixed: 241 1 0 0 0 +Adsorbate-atom-fixed: 241 2 0 0 0 +Adsorbate-atom-fixed: 242 0 0 0 0 +Adsorbate-atom-fixed: 242 1 0 0 0 +Adsorbate-atom-fixed: 242 2 0 0 0 +Adsorbate-atom-fixed: 243 0 0 0 0 +Adsorbate-atom-fixed: 243 1 0 0 0 +Adsorbate-atom-fixed: 243 2 0 0 0 +Adsorbate-atom-fixed: 244 0 0 0 0 +Adsorbate-atom-fixed: 244 1 0 0 0 +Adsorbate-atom-fixed: 244 2 0 0 0 +Adsorbate-atom-fixed: 245 0 0 0 0 +Adsorbate-atom-fixed: 245 1 0 0 0 +Adsorbate-atom-fixed: 245 2 0 0 0 +Adsorbate-atom-fixed: 246 0 0 0 0 +Adsorbate-atom-fixed: 246 1 0 0 0 +Adsorbate-atom-fixed: 246 2 0 0 0 +Adsorbate-atom-fixed: 247 0 0 0 0 +Adsorbate-atom-fixed: 247 1 0 0 0 +Adsorbate-atom-fixed: 247 2 0 0 0 +Adsorbate-atom-fixed: 248 0 0 0 0 +Adsorbate-atom-fixed: 248 1 0 0 0 +Adsorbate-atom-fixed: 248 2 0 0 0 +Adsorbate-atom-fixed: 249 0 0 0 0 +Adsorbate-atom-fixed: 249 1 0 0 0 +Adsorbate-atom-fixed: 249 2 0 0 0 +Adsorbate-atom-fixed: 250 0 0 0 0 +Adsorbate-atom-fixed: 250 1 0 0 0 +Adsorbate-atom-fixed: 250 2 0 0 0 +Adsorbate-atom-fixed: 251 0 0 0 0 +Adsorbate-atom-fixed: 251 1 0 0 0 +Adsorbate-atom-fixed: 251 2 0 0 0 +Adsorbate-atom-fixed: 252 0 0 0 0 +Adsorbate-atom-fixed: 252 1 0 0 0 +Adsorbate-atom-fixed: 252 2 0 0 0 +Adsorbate-atom-fixed: 253 0 0 0 0 +Adsorbate-atom-fixed: 253 1 0 0 0 +Adsorbate-atom-fixed: 253 2 0 0 0 +Adsorbate-atom-fixed: 254 0 0 0 0 +Adsorbate-atom-fixed: 254 1 0 0 0 +Adsorbate-atom-fixed: 254 2 0 0 0 +Adsorbate-atom-fixed: 255 0 0 0 0 +Adsorbate-atom-fixed: 255 1 0 0 0 +Adsorbate-atom-fixed: 255 2 0 0 0 +Adsorbate-atom-fixed: 256 0 0 0 0 +Adsorbate-atom-fixed: 256 1 0 0 0 +Adsorbate-atom-fixed: 256 2 0 0 0 +Adsorbate-atom-fixed: 257 0 0 0 0 +Adsorbate-atom-fixed: 257 1 0 0 0 +Adsorbate-atom-fixed: 257 2 0 0 0 +Adsorbate-atom-fixed: 258 0 0 0 0 +Adsorbate-atom-fixed: 258 1 0 0 0 +Adsorbate-atom-fixed: 258 2 0 0 0 +Adsorbate-atom-fixed: 259 0 0 0 0 +Adsorbate-atom-fixed: 259 1 0 0 0 +Adsorbate-atom-fixed: 259 2 0 0 0 +Adsorbate-atom-fixed: 260 0 0 0 0 +Adsorbate-atom-fixed: 260 1 0 0 0 +Adsorbate-atom-fixed: 260 2 0 0 0 +Adsorbate-atom-fixed: 261 0 0 0 0 +Adsorbate-atom-fixed: 261 1 0 0 0 +Adsorbate-atom-fixed: 261 2 0 0 0 +Adsorbate-atom-fixed: 262 0 0 0 0 +Adsorbate-atom-fixed: 262 1 0 0 0 +Adsorbate-atom-fixed: 262 2 0 0 0 +Adsorbate-atom-fixed: 263 0 0 0 0 +Adsorbate-atom-fixed: 263 1 0 0 0 +Adsorbate-atom-fixed: 263 2 0 0 0 +Adsorbate-atom-fixed: 264 0 0 0 0 +Adsorbate-atom-fixed: 264 1 0 0 0 +Adsorbate-atom-fixed: 264 2 0 0 0 +Adsorbate-atom-fixed: 265 0 0 0 0 +Adsorbate-atom-fixed: 265 1 0 0 0 +Adsorbate-atom-fixed: 265 2 0 0 0 +Adsorbate-atom-fixed: 266 0 0 0 0 +Adsorbate-atom-fixed: 266 1 0 0 0 +Adsorbate-atom-fixed: 266 2 0 0 0 +Adsorbate-atom-fixed: 267 0 0 0 0 +Adsorbate-atom-fixed: 267 1 0 0 0 +Adsorbate-atom-fixed: 267 2 0 0 0 +Adsorbate-atom-fixed: 268 0 0 0 0 +Adsorbate-atom-fixed: 268 1 0 0 0 +Adsorbate-atom-fixed: 268 2 0 0 0 +Adsorbate-atom-fixed: 269 0 0 0 0 +Adsorbate-atom-fixed: 269 1 0 0 0 +Adsorbate-atom-fixed: 269 2 0 0 0 +Adsorbate-atom-fixed: 270 0 0 0 0 +Adsorbate-atom-fixed: 270 1 0 0 0 +Adsorbate-atom-fixed: 270 2 0 0 0 +Adsorbate-atom-fixed: 271 0 0 0 0 +Adsorbate-atom-fixed: 271 1 0 0 0 +Adsorbate-atom-fixed: 271 2 0 0 0 +Adsorbate-atom-fixed: 272 0 0 0 0 +Adsorbate-atom-fixed: 272 1 0 0 0 +Adsorbate-atom-fixed: 272 2 0 0 0 +Adsorbate-atom-fixed: 273 0 0 0 0 +Adsorbate-atom-fixed: 273 1 0 0 0 +Adsorbate-atom-fixed: 273 2 0 0 0 +Adsorbate-atom-fixed: 274 0 0 0 0 +Adsorbate-atom-fixed: 274 1 0 0 0 +Adsorbate-atom-fixed: 274 2 0 0 0 +Adsorbate-atom-fixed: 275 0 0 0 0 +Adsorbate-atom-fixed: 275 1 0 0 0 +Adsorbate-atom-fixed: 275 2 0 0 0 +Adsorbate-atom-fixed: 276 0 0 0 0 +Adsorbate-atom-fixed: 276 1 0 0 0 +Adsorbate-atom-fixed: 276 2 0 0 0 +Adsorbate-atom-fixed: 277 0 0 0 0 +Adsorbate-atom-fixed: 277 1 0 0 0 +Adsorbate-atom-fixed: 277 2 0 0 0 +Adsorbate-atom-fixed: 278 0 0 0 0 +Adsorbate-atom-fixed: 278 1 0 0 0 +Adsorbate-atom-fixed: 278 2 0 0 0 +Adsorbate-atom-fixed: 279 0 0 0 0 +Adsorbate-atom-fixed: 279 1 0 0 0 +Adsorbate-atom-fixed: 279 2 0 0 0 +Adsorbate-atom-fixed: 280 0 0 0 0 +Adsorbate-atom-fixed: 280 1 0 0 0 +Adsorbate-atom-fixed: 280 2 0 0 0 +Adsorbate-atom-fixed: 281 0 0 0 0 +Adsorbate-atom-fixed: 281 1 0 0 0 +Adsorbate-atom-fixed: 281 2 0 0 0 +Adsorbate-atom-fixed: 282 0 0 0 0 +Adsorbate-atom-fixed: 282 1 0 0 0 +Adsorbate-atom-fixed: 282 2 0 0 0 +Adsorbate-atom-fixed: 283 0 0 0 0 +Adsorbate-atom-fixed: 283 1 0 0 0 +Adsorbate-atom-fixed: 283 2 0 0 0 +Adsorbate-atom-fixed: 284 0 0 0 0 +Adsorbate-atom-fixed: 284 1 0 0 0 +Adsorbate-atom-fixed: 284 2 0 0 0 +Adsorbate-atom-fixed: 285 0 0 0 0 +Adsorbate-atom-fixed: 285 1 0 0 0 +Adsorbate-atom-fixed: 285 2 0 0 0 +Adsorbate-atom-fixed: 286 0 0 0 0 +Adsorbate-atom-fixed: 286 1 0 0 0 +Adsorbate-atom-fixed: 286 2 0 0 0 +Adsorbate-atom-fixed: 287 0 0 0 0 +Adsorbate-atom-fixed: 287 1 0 0 0 +Adsorbate-atom-fixed: 287 2 0 0 0 +Adsorbate-atom-fixed: 288 0 0 0 0 +Adsorbate-atom-fixed: 288 1 0 0 0 +Adsorbate-atom-fixed: 288 2 0 0 0 +Adsorbate-atom-fixed: 289 0 0 0 0 +Adsorbate-atom-fixed: 289 1 0 0 0 +Adsorbate-atom-fixed: 289 2 0 0 0 +Adsorbate-atom-fixed: 290 0 0 0 0 +Adsorbate-atom-fixed: 290 1 0 0 0 +Adsorbate-atom-fixed: 290 2 0 0 0 +Adsorbate-atom-fixed: 291 0 0 0 0 +Adsorbate-atom-fixed: 291 1 0 0 0 +Adsorbate-atom-fixed: 291 2 0 0 0 +Adsorbate-atom-fixed: 292 0 0 0 0 +Adsorbate-atom-fixed: 292 1 0 0 0 +Adsorbate-atom-fixed: 292 2 0 0 0 +Adsorbate-atom-fixed: 293 0 0 0 0 +Adsorbate-atom-fixed: 293 1 0 0 0 +Adsorbate-atom-fixed: 293 2 0 0 0 +Adsorbate-atom-fixed: 294 0 0 0 0 +Adsorbate-atom-fixed: 294 1 0 0 0 +Adsorbate-atom-fixed: 294 2 0 0 0 +Adsorbate-atom-fixed: 295 0 0 0 0 +Adsorbate-atom-fixed: 295 1 0 0 0 +Adsorbate-atom-fixed: 295 2 0 0 0 +Adsorbate-atom-fixed: 296 0 0 0 0 +Adsorbate-atom-fixed: 296 1 0 0 0 +Adsorbate-atom-fixed: 296 2 0 0 0 +Adsorbate-atom-fixed: 297 0 0 0 0 +Adsorbate-atom-fixed: 297 1 0 0 0 +Adsorbate-atom-fixed: 297 2 0 0 0 +Adsorbate-atom-fixed: 298 0 0 0 0 +Adsorbate-atom-fixed: 298 1 0 0 0 +Adsorbate-atom-fixed: 298 2 0 0 0 +Adsorbate-atom-fixed: 299 0 0 0 0 +Adsorbate-atom-fixed: 299 1 0 0 0 +Adsorbate-atom-fixed: 299 2 0 0 0 diff --git a/Examples/Reference_NIST_SPCE/Box-2/SPCE.def b/Examples/Reference_NIST_SPCE/Box-2/SPCE.def new file mode 100644 index 0000000..a0077e5 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-2/SPCE.def @@ -0,0 +1,23 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +647.14 +22064000.0 +-0.217000 +# total number Of atoms +3 +# Number of groups +1 +# water-group +rigid +# number of atoms +3 +# atomic positions +0 O_spce 0.0 0.0 0.0 +1 H_spce 0.8164904 0.0 0.5773590 +2 H_spce -0.8164904 0.0 0.5773590 +# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb + 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Bond stretch: atom n1-n2, type, parameters +0 1 RIGID_BOND +0 2 RIGID_BOND +# Number of config moves +0 diff --git a/Examples/Reference_NIST_SPCE/Box-2/TIP4P.def b/Examples/Reference_NIST_SPCE/Box-2/TIP4P.def new file mode 100644 index 0000000..b6b4fd6 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-2/TIP4P.def @@ -0,0 +1,25 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +647.14 +22064000.0 +-0.217000 +# total number Of atoms +4 +# Number of groups +1 +# water-group +rigid +# number of atoms +4 +# atomic positions +0 Ow 0.0 0.0 0.0 +1 Lw 0.0 0.15 0.0 +2 Hw 0.75695 0.58588 0.0 +3 Hw -0.75695 0.58588 0.0 +# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb + 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Bond stretch: atom n1-n2, type, parameters +0 1 RIGID_BOND +0 2 RIGID_BOND +0 3 RIGID_BOND +# Number of config moves +0 diff --git a/Examples/Reference_NIST_SPCE/Box-2/force_field.def b/Examples/Reference_NIST_SPCE/Box-2/force_field.def new file mode 100644 index 0000000..a22aaf1 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-2/force_field.def @@ -0,0 +1,8 @@ +# rules to overwrite +1 +# +O_spce O_spce truncated yes +# number of defined interactions +0 +# mixing rules to overwrite +0 diff --git a/Examples/Reference_NIST_SPCE/Box-2/force_field_mixing_rules.def b/Examples/Reference_NIST_SPCE/Box-2/force_field_mixing_rules.def new file mode 100644 index 0000000..9cd4678 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-2/force_field_mixing_rules.def @@ -0,0 +1,11 @@ +# general rule for shifted vs truncated +truncated +# general rule tailcorrections +no +# number of defined interactions +2 +# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these +O_spce lennard-jones 78.19743111 3.16555789 +H_spce lennard-jones 0.0 0.0 +# general mixing rule for Lennard-Jones +Lorentz-Berthelot diff --git a/Examples/Reference_NIST_SPCE/Box-2/output.txt b/Examples/Reference_NIST_SPCE/Box-2/output.txt new file mode 100644 index 0000000..3a5297e --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-2/output.txt @@ -0,0 +1,442 @@ +/home/z/Desktop/gRASPA_versions/gRASPA_fork/src_clean/nvc_main.xChecking if all inputs are defined +True path of exe is /home/z/Desktop/gRASPA_versions/gRASPA_fork/src_clean/ +There are 1 simulations +running only one simulation +------------------PARSING FORCE FIELD MIXING RULES---------------- +O_spce lennard-jones 78.19743111 3.16555789 +H_spce lennard-jones 0.0 0.0 +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: O_spce, Name_j: O_spce, ep: 65.0169212287, sig: 3.1655578900, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: O_spce, Name_j: H_spce, ep: 0.0000000000, sig: 1.5827789450, shift: 0.0000000000 +i: 3, ii: 1, jj: 1, Name_i: H_spce, Name_j: H_spce, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +-------------PARSING PSEUDO ATOMS FILE------------- +Name: O_spce, 0.00000, 16.00000, -0.84760, 0.00000 +Name: H_spce, 0.00000, 1.00000, 0.42380, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +USE CONFIGURATION FROM RESTARTINITIAL FILE +Random Seed is 0 +Allocate space for adsorbate is 10240 +USE EWALD SUMMATION FOR CHARGE +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Setting Maximum Number of Steps for a Cycle, Max Step = 1 +------------------------------------------------------- +----- OVERWRITTING VDW PARAMETERS ----- +There are 0 overwritting entries, starting from line 6 +========================================== +====== Preparing Simulation box 0 ====== +========================================== +----------------FORCE FIELD OVERWRITTEN (TAIL CORRECTION) PARAMETERS---------------- +TypeI: 0, TypeJ: 0, FF.size: 2, Energy: -547.89946 +------------------------------------------------------------------------------------ +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 0, FrameworkName: Box-2 +Reading Framework 0, UnitCells: 1.00 1.00 1.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Box-2.cif +Number of Unit Cells: 1.00 1.00 1.00 +Box size: +27.00000 0.00000 0.00000 +0.00000 30.00000 0.00000 +9.31749 0.00000 34.77333 +NumberOfPseudoAtoms size: 0 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is NOT Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +termsScannedLined.size(): 4 +Using LAMMPS Setup for Ewald, need to specify both Alpha and number of kvectors in simulation.input file +ALpha is 0.28500, Prefactor: 138935.48350 +kmax: 7 7 7, ReciprocalCutOff: 2.65358 +------------------------------------------------------ +Writing Movies every 10000 MC step(s) or cycle(s) +Printing Loadings and energies every 10000 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 41 +-------------- READING AdsorbateComponent 0 (SPCE) -------------- +Adsorbate Component is rigid +O_spce, type: 0, Acharge = -0.84760 +H_spce, type: 1, Acharge = 0.42380 +H_spce, type: 1, Acharge = 0.42380 +Bonds not implemented. Break +Atom [0]: Type [0], Name: O_spce, Mass: 16.000000, position: 0.00000 0.00000 0.00000 +Atom [1]: Type [1], Name: H_spce, Mass: 1.000000, position: 0.81649 0.00000 0.57736 +Atom [2]: Type [1], Name: H_spce, Mass: 1.000000, position: -0.81649 0.00000 0.57736 +Adsorbate Type[0], Name: O_spce, #: 1 +Adsorbate Type[1], Name: H_spce, #: 2 +current adsorbate mass is: 18.000000 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.25000 +Rotation Probability: 0.50000 +Special Rotation Probability: 0.50000 +Widom Probability: 0.50000 +Reinsertion Probability: 0.75000 +Identity Swap Probability: 0.75000 +CBCF Swap Probability: 0.75000 +Swap Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +-------------- END OF READING Component 0 (SPCE) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +RASPA Restart: Now reading Component Info +Adsorbate Component 1, #: 300 +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001 +Allocated 16001 doubles for Blocksums +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00031 +Box Volume: 28166.39709 +Box Beta: 0.00401 +Box Temperature: 300.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 35989.92683; Real: -396518.45984 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 36924.07708, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 7222333.02842 (8686475.32547 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 7130918.41182 (8576528.74611 kJ/mol) +HostEwald took 0.01048 sec +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -23769.72804 (-28588.42915 kJ/mol) +Component 1, Atom Self Exclusion Energy: 24074.44343 (28954.91775 kJ/mol) +DEBUG: comp: 1, IntraE: -23769.72804, SelfE: 24074.44343 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 14400 14400 14400 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 8.87267 -7.63248 +Wave Vector 5 is -6.78301 4.06901 +Wave Vector 6 is 1.17314 0.99792 +Wave Vector 7 is 6.45594 -11.68073 +Wave Vector 8 is 4.15325 -8.16044 +Wave Vector 9 is -3.82823 1.83436 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 8.87267 -7.63248, GPU: 8.87267 -7.63248 +Wave Vector 5, CPU: -6.78301 4.06901, GPU: -6.78301 4.06901 +Wave Vector 6, CPU: 1.17314 0.99792, GPU: 1.17314 0.99792 +Wave Vector 7, CPU: 6.45594 -11.68073, GPU: 6.45594 -11.68073 +Wave Vector 8, CPU: 4.15325 -8.16044, GPU: 4.15325 -8.16044 +Wave Vector 9, CPU: -3.82823 1.83436, GPU: -3.82823 1.83436 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 3, Nthread: 128 +GPU Ewald: -89145.49024 +Ewald Summation (total energy) on the CPU took 0.01049 secs +Ewald Summation (total energy) on the GPU took 0.00012 secs +i: 0, j: 0, Ni: 300, Nj: 300, E: -1750.70142 +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 0 full molecule +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 35989.92683; Real: -396518.45984 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 36924.07708, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 7222333.02842 (8686475.32547 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 7130918.41182 (8576528.74611 kJ/mol) +HostEwald took 0.01028 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 8.87267 -7.63248, GPU: 8.87267 -7.63248 +Wave Vector 5, CPU: -6.78301 4.06901, GPU: -6.78301 4.06901 +Wave Vector 6, CPU: 1.17314 0.99792, GPU: 1.17314 0.99792 +Wave Vector 7, CPU: 6.45594 -11.68073, GPU: 6.45594 -11.68073 +Wave Vector 8, CPU: 4.15325 -8.16044, GPU: 4.15325 -8.16044 +Wave Vector 9, CPU: -3.82823 1.83436, GPU: -3.82823 1.83436 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 3, Nthread: 128 +GPU Ewald: -89145.49024 +Ewald Summation (total energy) on the CPU took 0.01028 secs +Ewald Summation (total energy) on the GPU took 0.00007 secs +i: 0, j: 0, Ni: 300, Nj: 300, E: -1750.70142 +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Printing: Component: 0 [ Box-2.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ SPCE ], NumMol: 300, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +Work took 0.008424 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 35989.92683; Real: -396518.45984 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 36924.07708, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 7222333.02842 (8686475.32547 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 7130918.41182 (8576528.74611 kJ/mol) +HostEwald took 0.01029 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 8.87267 -7.63248, GPU: 8.87267 -7.63248 +Wave Vector 5, CPU: -6.78301 4.06901, GPU: -6.78301 4.06901 +Wave Vector 6, CPU: 1.17314 0.99792, GPU: 1.17314 0.99792 +Wave Vector 7, CPU: 6.45594 -11.68073, GPU: 6.45594 -11.68073 +Wave Vector 8, CPU: 4.15325 -8.16044, GPU: 4.15325 -8.16044 +Wave Vector 9, CPU: -3.82823 1.83436, GPU: -3.82823 1.83436 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 3, Nthread: 128 +GPU Ewald: -89145.49024 +Ewald Summation (total energy) on the CPU took 0.01029 secs +Ewald Summation (total energy) on the GPU took 0.00007 secs +i: 0, j: 0, Ni: 300, Nj: 300, E: -1750.70142 +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 35989.92683 (43285.95901 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -396518.45984 (-476902.38098 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -54490.53953 (-65537.09517 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -1750.70142 (-2105.61112 [K]) +Total Energy: -416769.77396 (-501259.12827 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 35989.92683 (43285.95901 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -396518.45984 (-476902.38098 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -54490.53953 (-65537.09517 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -1750.70142 (-2105.61112 [K]) +Total Energy: -416769.77396 (-501259.12827 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 35989.92683 (43285.95901 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -396518.45984 (-476902.38098 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -54490.53953 (-65537.09517 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -1750.70142 (-2105.61112 [K]) +Total Energy: -416769.77396 (-501259.12827 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** ENERGY DRIFT *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 0 times, offset: 0, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +System 0 +PseudoAtom Type: O_spce[0], #: 300 +PseudoAtom Type: H_spce[1], #: 600 +Total Program Size: 5578 MB +Resident Set Size: 117 MB +Shared Pages: 94 MB +Text (code): 0 MB +Data + Stack: 68 MB diff --git a/Examples/Reference_NIST_SPCE/Box-2/pseudo_atoms.def b/Examples/Reference_NIST_SPCE/Box-2/pseudo_atoms.def new file mode 100644 index 0000000..2a9a14e --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-2/pseudo_atoms.def @@ -0,0 +1,5 @@ +#number of pseudo atoms +2 +#type print as chem oxi mass charge pol +O_spce yes O Ow 0 16 -0.84760 0 +H_spce yes H Hw 0 1 0.42380 0 diff --git a/Examples/Reference_NIST_SPCE/Box-2/result b/Examples/Reference_NIST_SPCE/Box-2/result new file mode 100644 index 0000000..c74ebeb --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-2/result @@ -0,0 +1,442 @@ +/home/z/Desktop/gRASPA_fork/src_clean/nvc_main.xChecking if all inputs are defined +True path of exe is /home/z/Desktop/gRASPA_fork/src_clean/ +There are 1 simulations +running only one simulation +------------------PARSING FORCE FIELD MIXING RULES---------------- +O_spce lennard-jones 78.19743111 3.16555789 +H_spce lennard-jones 0.0 0.0 +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: O_spce, Name_j: O_spce, ep: 65.0169212287, sig: 3.1655578900, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: O_spce, Name_j: H_spce, ep: 0.0000000000, sig: 1.5827789450, shift: 0.0000000000 +i: 3, ii: 1, jj: 1, Name_i: H_spce, Name_j: H_spce, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +-------------PARSING PSEUDO ATOMS FILE------------- +Name: O_spce, 0.00000, 16.00000, -0.84760, 0.00000 +Name: H_spce, 0.00000, 1.00000, 0.42380, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +USE CONFIGURATION FROM RESTARTINITIAL FILE +Random Seed is 0 +Allocate space for adsorbate is 10240 +USE EWALD SUMMATION FOR CHARGE +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Setting Maximum Number of Steps for a Cycle, Max Step = 1 +------------------------------------------------------- +----- OVERWRITTING VDW PARAMETERS ----- +There are 0 overwritting entries, starting from line 6 +========================================== +====== Preparing Simulation box 0 ====== +========================================== +----------------FORCE FIELD OVERWRITTEN (TAIL CORRECTION) PARAMETERS---------------- +TypeI: 0, TypeJ: 0, FF.size: 2, Energy: -547.89946 +------------------------------------------------------------------------------------ +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 0, FrameworkName: Box-2 +Reading Framework 0, UnitCells: 1.00 1.00 1.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Box-2.cif +Number of Unit Cells: 1.00 1.00 1.00 +Box size: +27.00000 0.00000 0.00000 +0.00000 30.00000 0.00000 +9.31749 0.00000 34.77333 +NumberOfPseudoAtoms size: 0 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is NOT Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +termsScannedLined.size(): 4 +Using LAMMPS Setup for Ewald, need to specify both Alpha and number of kvectors in simulation.input file +ALpha is 0.28500, Prefactor: 138935.48350 +kmax: 7 7 7, ReciprocalCutOff: 2.65358 +------------------------------------------------------ +Writing Movies every 10000 MC step(s) or cycle(s) +Printing Loadings and energies every 10000 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 41 +-------------- READING AdsorbateComponent 0 (SPCE) -------------- +Adsorbate Component is rigid +O_spce, type: 0, Acharge = -0.84760 +H_spce, type: 1, Acharge = 0.42380 +H_spce, type: 1, Acharge = 0.42380 +Bonds not implemented. Break +Atom [0]: Type [0], Name: O_spce, Mass: 16.000000, position: 0.00000 0.00000 0.00000 +Atom [1]: Type [1], Name: H_spce, Mass: 1.000000, position: 0.81649 0.00000 0.57736 +Atom [2]: Type [1], Name: H_spce, Mass: 1.000000, position: -0.81649 0.00000 0.57736 +Adsorbate Type[0], Name: O_spce, #: 1 +Adsorbate Type[1], Name: H_spce, #: 2 +current adsorbate mass is: 18.000000 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.25000 +Rotation Probability: 0.50000 +Special Rotation Probability: 0.50000 +Widom Probability: 0.50000 +Reinsertion Probability: 0.75000 +Identity Swap Probability: 0.75000 +CBCF Swap Probability: 0.75000 +Swap Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +-------------- END OF READING Component 0 (SPCE) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +RASPA Restart: Now reading Component Info +Adsorbate Component 1, #: 300 +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001 +Allocated 16001 doubles for Blocksums +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00031 +Box Volume: 28166.39709 +Box Beta: 0.00401 +Box Temperature: 300.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 35989.92683; Real: -396518.45984 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 36924.07708, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 7222333.02842 (8686475.32547 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 7130918.41182 (8576528.74611 kJ/mol) +HostEwald took 0.01015 sec +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -23769.72804 (-28588.42915 kJ/mol) +Component 1, Atom Self Exclusion Energy: 24074.44343 (28954.91775 kJ/mol) +DEBUG: comp: 1, IntraE: -23769.72804, SelfE: 24074.44343 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 14400 14400 14400 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 8.87267 -7.63248 +Wave Vector 5 is -6.78301 4.06901 +Wave Vector 6 is 1.17314 0.99792 +Wave Vector 7 is 6.45594 -11.68073 +Wave Vector 8 is 4.15325 -8.16044 +Wave Vector 9 is -3.82823 1.83436 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 8.87267 -7.63248, GPU: 8.87267 -7.63248 +Wave Vector 5, CPU: -6.78301 4.06901, GPU: -6.78301 4.06901 +Wave Vector 6, CPU: 1.17314 0.99792, GPU: 1.17314 0.99792 +Wave Vector 7, CPU: 6.45594 -11.68073, GPU: 6.45594 -11.68073 +Wave Vector 8, CPU: 4.15325 -8.16044, GPU: 4.15325 -8.16044 +Wave Vector 9, CPU: -3.82823 1.83436, GPU: -3.82823 1.83436 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 3, Nthread: 128 +GPU Ewald: -89145.49024 +Ewald Summation (total energy) on the CPU took 0.01015 secs +Ewald Summation (total energy) on the GPU took 0.00012 secs +i: 0, j: 0, Ni: 300, Nj: 300, E: -1750.70142 +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 0 full molecule +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 35989.92683; Real: -396518.45984 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 36924.07708, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 7222333.02842 (8686475.32547 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 7130918.41182 (8576528.74611 kJ/mol) +HostEwald took 0.00977 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 8.87267 -7.63248, GPU: 8.87267 -7.63248 +Wave Vector 5, CPU: -6.78301 4.06901, GPU: -6.78301 4.06901 +Wave Vector 6, CPU: 1.17314 0.99792, GPU: 1.17314 0.99792 +Wave Vector 7, CPU: 6.45594 -11.68073, GPU: 6.45594 -11.68073 +Wave Vector 8, CPU: 4.15325 -8.16044, GPU: 4.15325 -8.16044 +Wave Vector 9, CPU: -3.82823 1.83436, GPU: -3.82823 1.83436 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 3, Nthread: 128 +GPU Ewald: -89145.49024 +Ewald Summation (total energy) on the CPU took 0.00977 secs +Ewald Summation (total energy) on the GPU took 0.00007 secs +i: 0, j: 0, Ni: 300, Nj: 300, E: -1750.70142 +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Printing: Component: 0 [ Box-2.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ SPCE ], NumMol: 300, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +Work took 0.008118 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 35989.92683; Real: -396518.45984 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 36924.07708, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 7222333.02842 (8686475.32547 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 7130918.41182 (8576528.74611 kJ/mol) +HostEwald took 0.00976 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 8.87267 -7.63248, GPU: 8.87267 -7.63248 +Wave Vector 5, CPU: -6.78301 4.06901, GPU: -6.78301 4.06901 +Wave Vector 6, CPU: 1.17314 0.99792, GPU: 1.17314 0.99792 +Wave Vector 7, CPU: 6.45594 -11.68073, GPU: 6.45594 -11.68073 +Wave Vector 8, CPU: 4.15325 -8.16044, GPU: 4.15325 -8.16044 +Wave Vector 9, CPU: -3.82823 1.83436, GPU: -3.82823 1.83436 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 3, Nthread: 128 +GPU Ewald: -89145.49024 +Ewald Summation (total energy) on the CPU took 0.00976 secs +Ewald Summation (total energy) on the GPU took 0.00007 secs +i: 0, j: 0, Ni: 300, Nj: 300, E: -1750.70142 +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 35989.92683 (43285.95901 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -396518.45984 (-476902.38098 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -54490.53953 (-65537.09517 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -1750.70142 (-2105.61112 [K]) +Total Energy: -416769.77396 (-501259.12827 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 35989.92683 (43285.95901 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -396518.45984 (-476902.38098 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -54490.53953 (-65537.09517 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -1750.70142 (-2105.61112 [K]) +Total Energy: -416769.77396 (-501259.12827 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 35989.92683 (43285.95901 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -396518.45984 (-476902.38098 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -54490.53953 (-65537.09517 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -1750.70142 (-2105.61112 [K]) +Total Energy: -416769.77396 (-501259.12827 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** ENERGY DRIFT *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 0 times, offset: 0, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +System 0 +PseudoAtom Type: O_spce[0], #: 300 +PseudoAtom Type: H_spce[1], #: 600 +Total Program Size: 5578 MB +Resident Set Size: 116 MB +Shared Pages: 94 MB +Text (code): 0 MB +Data + Stack: 68 MB diff --git a/Examples/Reference_NIST_SPCE/Box-2/simulation.input b/Examples/Reference_NIST_SPCE/Box-2/simulation.input new file mode 100644 index 0000000..b4f3d60 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-2/simulation.input @@ -0,0 +1,54 @@ +NumberOfInitializationCycles 0 +NumberOfEquilibrationCycles 0 +NumberOfProductionCycles 0 + +UseMaxStep yes +MaxStepPerCycle 1 + +UseChargesFromCIFFile no + +RestartFile yes +RandomSeed 0 + +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 + +NumberOfBlocks 1 +AdsorbateAllocateSpace 10240 +NumberOfSimulations 1 +SingleSimulation yes + +DifferentFrameworks yes +InputFileType cif +FrameworkName Box-2 +UnitCells 0 1 1 1 + +ChargeMethod Ewald +Temperature 300 +Pressure 5100 + +MoviesEvery 10000 +PrintEvery 10000 + +OverlapCriteria 1e5 +CutOffVDW 10.0 +CutOffCoulomb 10.0 +EwaldPrecision 1e-6 + +Ewald_UseLAMMPS_Setup yes + Ewald_Alpha 0.2850 + Ewald_kvectors 7 7 7 + +Component 0 MoleculeName SPCE + IdealGasRosenbluthWeight 1.0 + FugacityCoefficient 1.0 + TranslationProbability 1.0 + RotationProbability 1.0 + ReinsertionProbability 1.0 + SwapProbability 1.0 + RunTMMC no + UseBiasOnMacrostate yes + TMMCMin 0 + TMMCMax 10 + UpdateTMMCEvery 2000 + CreateNumberOfMolecules 0 diff --git a/Examples/Reference_NIST_SPCE/Box-3/Box-3.cif b/Examples/Reference_NIST_SPCE/Box-3/Box-3.cif new file mode 100644 index 0000000..c79ad7d --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-3/Box-3.cif @@ -0,0 +1,36 @@ +data_MFI_SI + +_audit_creation_method RASPA-1.0 +_audit_creation_date 2022-11-15 +_audit_author_name 'Zhao Li' + +_citation_author_name 'H. van Koningsveld, H. van Bekkum, and J. C. Jansen' +_citation_title 'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy' +_citation_journal_abbrev 'Acta Cryst.' +_citation_journal_volume B43 +_citation_page_first 127 +_citation_page_last 132 +_citation_year 1987 + +_cell_length_a 30 +_cell_length_b 30 +_cell_length_c 30 +_cell_angle_alpha 85 +_cell_angle_beta 75 +_cell_angle_gamma 80 +_cell_volume 25658.4830 + +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_Hall 'P 1' +_symmetry_space_group_name_H-M 'P 1' +_symmetry_Int_Tables_number 1 + +_symmetry_equiv_pos_as_xyz 'x,y,z' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_charge diff --git a/Examples/Reference_NIST_SPCE/Box-3/RestartInitial/System_0/restartfile b/Examples/Reference_NIST_SPCE/Box-3/RestartInitial/System_0/restartfile new file mode 100644 index 0000000..7b3b922 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-3/RestartInitial/System_0/restartfile @@ -0,0 +1,3641 @@ +Cell info: +======================================================================== +number-of-unit-cells: 1 1 1 +unit-cell-vector-a: 30 0 0 +unit-cell-vector-b: 5.20945 29.5442 0 +unit-cell-vector-c: 7.76457 1.2859 28.9492 + +cell-vector-a: 30 0 0 +cell-vector-b: 5.20945 29.5442 0 +cell-vector-c: 7.76457 1.2859 28.9492 + +cell-lengths: 30 29.5442 28.9492 +cell-angles: 90 90 90 + + +Maximum changes for MC-moves: +======================================================================== +Maximum-volume-change: 0.006250 +Maximum-Gibbs-volume-change: 0.025000 +Maximum-box-shape-change: 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000 + + +Acceptance targets for MC-moves: +======================================================================== +Target-volume-change: 0.500000 +Target-box-shape-change: 0.500000 +Target-Gibbs-volume-change: 0.500000 + + +Components: 1 (Adsorbates 200, Cations 0) +======================================================================== +Components 0 (SPCE) + +Maximum-translation-change component 0: 3 2.95442 2.89492 +Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 +Maximum-rotation-change component 0: 0.523583 0.523583 0.523583 + +Reactions: 0 + +Component: 0 Adsorbate 200 molecules of SPCE +------------------------------------------------------------------------ +Adsorbate-atom-position: 0 0 -10.73606598 14.32194046 -6.226901963 +Adsorbate-atom-position: 0 1 -16.6103097 -14.61065205 -5.798020258 +Adsorbate-atom-position: 0 2 -11.18063417 13.80841402 -6.960829562 +Adsorbate-atom-position: 1 0 -13.7716171 -8.711236584 -13.50200277 +Adsorbate-atom-position: 1 1 -13.47193958 -8.247621904 -14.33582219 +Adsorbate-atom-position: 1 2 -14.22391788 -8.053840116 -12.8992973 +Adsorbate-atom-position: 2 0 -7.182132969 2.951578396 3.575255675 +Adsorbate-atom-position: 2 1 -6.444633284 2.802699015 4.233988659 +Adsorbate-atom-position: 2 2 -7.340091073 3.933177517 3.467959808 +Adsorbate-atom-position: 3 0 0.205182552 14.25476171 12.24147009 +Adsorbate-atom-position: 3 1 -0.23551954 15.02106842 11.77397068 +Adsorbate-atom-position: 3 2 1.085306289 14.061435 11.80787236 +Adsorbate-atom-position: 4 0 10.34512414 -9.745804332 -9.438572007 +Adsorbate-atom-position: 4 1 -19.01540595 -10.31797286 -8.925053356 +Adsorbate-atom-position: 4 2 9.600346374 -9.456111382 -8.837419717 +Adsorbate-atom-position: 5 0 -15.41794283 13.9135395 -11.28392726 +Adsorbate-atom-position: 5 1 -14.8125068 13.59415538 -12.01292727 +Adsorbate-atom-position: 5 2 8.602873351 -15.1332021 -11.68393397 +Adsorbate-atom-position: 6 0 6.139873152 -8.181044302 -7.038846897 +Adsorbate-atom-position: 6 1 6.446033894 -7.66780336 -6.23706804 +Adsorbate-atom-position: 6 2 6.677323804 -7.905823693 -7.835966971 +Adsorbate-atom-position: 7 0 -7.491981668 7.61757753 -9.9976335 +Adsorbate-atom-position: 7 1 -8.321361868 7.065965915 -10.08625127 +Adsorbate-atom-position: 7 2 -7.346579342 8.138354122 -10.8388528 +Adsorbate-atom-position: 8 0 14.43785217 3.320597561 10.12518835 +Adsorbate-atom-position: 8 1 14.58136398 4.108304393 9.526087105 +Adsorbate-atom-position: 8 2 14.07478025 2.557240621 9.590899139 +Adsorbate-atom-position: 9 0 -4.668802537 -6.490291486 -9.896137768 +Adsorbate-atom-position: 9 1 -3.757029007 -6.229641041 -9.578757277 +Adsorbate-atom-position: 9 2 -5.359289339 -5.99100837 -9.372740837 +Adsorbate-atom-position: 10 0 1.299621807 -4.40534622 1.473028851 +Adsorbate-atom-position: 10 1 1.784931538 -3.637216558 1.890702512 +Adsorbate-atom-position: 10 2 1.05713769 -5.070229581 2.179521292 +Adsorbate-atom-position: 11 0 16.68073399 4.364946035 14.31770254 +Adsorbate-atom-position: 11 1 16.33350588 4.189646553 13.3964519 +Adsorbate-atom-position: 11 2 8.148981153 3.14959384 -13.99398865 +Adsorbate-atom-position: 12 0 0.146518995 7.331667813 5.534249757 +Adsorbate-atom-position: 12 1 0.216200246 8.230666845 5.101878084 +Adsorbate-atom-position: 12 2 0.675541001 6.666476614 5.007318657 +Adsorbate-atom-position: 13 0 -9.624871467 -12.58351986 -9.311686029 +Adsorbate-atom-position: 13 1 -9.288290619 -12.8237219 -10.22218936 +Adsorbate-atom-position: 13 2 -9.186106908 -13.16807237 -8.629202308 +Adsorbate-atom-position: 14 0 5.06880294 14.28868653 -7.415756807 +Adsorbate-atom-position: 14 1 5.084089819 14.30954765 -6.416091301 +Adsorbate-atom-position: 14 2 4.121015379 14.28712158 -7.734655364 +Adsorbate-atom-position: 15 0 -15.44762748 -12.76593632 3.97773103 +Adsorbate-atom-position: 15 1 -15.76271524 -12.60047154 4.912258243 +Adsorbate-atom-position: 15 2 -14.50066507 -13.08669405 3.997138837 +Adsorbate-atom-position: 16 0 -8.629671727 -1.274639923 10.53900301 +Adsorbate-atom-position: 16 1 -7.805074491 -1.621624337 10.98581529 +Adsorbate-atom-position: 16 2 -8.401292208 -0.462308061 10.00238421 +Adsorbate-atom-position: 17 0 -10.30410222 -8.130992597 2.164541081 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+Adsorbate-atom-charge: 138 1 0.4238 +Adsorbate-atom-charge: 138 2 0.4238 +Adsorbate-atom-charge: 139 0 -0.8476 +Adsorbate-atom-charge: 139 1 0.4238 +Adsorbate-atom-charge: 139 2 0.4238 +Adsorbate-atom-charge: 140 0 -0.8476 +Adsorbate-atom-charge: 140 1 0.4238 +Adsorbate-atom-charge: 140 2 0.4238 +Adsorbate-atom-charge: 141 0 -0.8476 +Adsorbate-atom-charge: 141 1 0.4238 +Adsorbate-atom-charge: 141 2 0.4238 +Adsorbate-atom-charge: 142 0 -0.8476 +Adsorbate-atom-charge: 142 1 0.4238 +Adsorbate-atom-charge: 142 2 0.4238 +Adsorbate-atom-charge: 143 0 -0.8476 +Adsorbate-atom-charge: 143 1 0.4238 +Adsorbate-atom-charge: 143 2 0.4238 +Adsorbate-atom-charge: 144 0 -0.8476 +Adsorbate-atom-charge: 144 1 0.4238 +Adsorbate-atom-charge: 144 2 0.4238 +Adsorbate-atom-charge: 145 0 -0.8476 +Adsorbate-atom-charge: 145 1 0.4238 +Adsorbate-atom-charge: 145 2 0.4238 +Adsorbate-atom-charge: 146 0 -0.8476 +Adsorbate-atom-charge: 146 1 0.4238 +Adsorbate-atom-charge: 146 2 0.4238 +Adsorbate-atom-charge: 147 0 -0.8476 +Adsorbate-atom-charge: 147 1 0.4238 +Adsorbate-atom-charge: 147 2 0.4238 +Adsorbate-atom-charge: 148 0 -0.8476 +Adsorbate-atom-charge: 148 1 0.4238 +Adsorbate-atom-charge: 148 2 0.4238 +Adsorbate-atom-charge: 149 0 -0.8476 +Adsorbate-atom-charge: 149 1 0.4238 +Adsorbate-atom-charge: 149 2 0.4238 +Adsorbate-atom-charge: 150 0 -0.8476 +Adsorbate-atom-charge: 150 1 0.4238 +Adsorbate-atom-charge: 150 2 0.4238 +Adsorbate-atom-charge: 151 0 -0.8476 +Adsorbate-atom-charge: 151 1 0.4238 +Adsorbate-atom-charge: 151 2 0.4238 +Adsorbate-atom-charge: 152 0 -0.8476 +Adsorbate-atom-charge: 152 1 0.4238 +Adsorbate-atom-charge: 152 2 0.4238 +Adsorbate-atom-charge: 153 0 -0.8476 +Adsorbate-atom-charge: 153 1 0.4238 +Adsorbate-atom-charge: 153 2 0.4238 +Adsorbate-atom-charge: 154 0 -0.8476 +Adsorbate-atom-charge: 154 1 0.4238 +Adsorbate-atom-charge: 154 2 0.4238 +Adsorbate-atom-charge: 155 0 -0.8476 +Adsorbate-atom-charge: 155 1 0.4238 +Adsorbate-atom-charge: 155 2 0.4238 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+Adsorbate-atom-fixed: 185 0 0 0 0 +Adsorbate-atom-fixed: 185 1 0 0 0 +Adsorbate-atom-fixed: 185 2 0 0 0 +Adsorbate-atom-fixed: 186 0 0 0 0 +Adsorbate-atom-fixed: 186 1 0 0 0 +Adsorbate-atom-fixed: 186 2 0 0 0 +Adsorbate-atom-fixed: 187 0 0 0 0 +Adsorbate-atom-fixed: 187 1 0 0 0 +Adsorbate-atom-fixed: 187 2 0 0 0 +Adsorbate-atom-fixed: 188 0 0 0 0 +Adsorbate-atom-fixed: 188 1 0 0 0 +Adsorbate-atom-fixed: 188 2 0 0 0 +Adsorbate-atom-fixed: 189 0 0 0 0 +Adsorbate-atom-fixed: 189 1 0 0 0 +Adsorbate-atom-fixed: 189 2 0 0 0 +Adsorbate-atom-fixed: 190 0 0 0 0 +Adsorbate-atom-fixed: 190 1 0 0 0 +Adsorbate-atom-fixed: 190 2 0 0 0 +Adsorbate-atom-fixed: 191 0 0 0 0 +Adsorbate-atom-fixed: 191 1 0 0 0 +Adsorbate-atom-fixed: 191 2 0 0 0 +Adsorbate-atom-fixed: 192 0 0 0 0 +Adsorbate-atom-fixed: 192 1 0 0 0 +Adsorbate-atom-fixed: 192 2 0 0 0 +Adsorbate-atom-fixed: 193 0 0 0 0 +Adsorbate-atom-fixed: 193 1 0 0 0 +Adsorbate-atom-fixed: 193 2 0 0 0 +Adsorbate-atom-fixed: 194 0 0 0 0 +Adsorbate-atom-fixed: 194 1 0 0 0 +Adsorbate-atom-fixed: 194 2 0 0 0 +Adsorbate-atom-fixed: 195 0 0 0 0 +Adsorbate-atom-fixed: 195 1 0 0 0 +Adsorbate-atom-fixed: 195 2 0 0 0 +Adsorbate-atom-fixed: 196 0 0 0 0 +Adsorbate-atom-fixed: 196 1 0 0 0 +Adsorbate-atom-fixed: 196 2 0 0 0 +Adsorbate-atom-fixed: 197 0 0 0 0 +Adsorbate-atom-fixed: 197 1 0 0 0 +Adsorbate-atom-fixed: 197 2 0 0 0 +Adsorbate-atom-fixed: 198 0 0 0 0 +Adsorbate-atom-fixed: 198 1 0 0 0 +Adsorbate-atom-fixed: 198 2 0 0 0 +Adsorbate-atom-fixed: 199 0 0 0 0 +Adsorbate-atom-fixed: 199 1 0 0 0 +Adsorbate-atom-fixed: 199 2 0 0 0 diff --git a/Examples/Reference_NIST_SPCE/Box-3/SPCE.def b/Examples/Reference_NIST_SPCE/Box-3/SPCE.def new file mode 100644 index 0000000..a0077e5 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-3/SPCE.def @@ -0,0 +1,23 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +647.14 +22064000.0 +-0.217000 +# total number Of atoms +3 +# Number of groups +1 +# water-group +rigid +# number of atoms +3 +# atomic positions +0 O_spce 0.0 0.0 0.0 +1 H_spce 0.8164904 0.0 0.5773590 +2 H_spce -0.8164904 0.0 0.5773590 +# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb + 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Bond stretch: atom n1-n2, type, parameters +0 1 RIGID_BOND +0 2 RIGID_BOND +# Number of config moves +0 diff --git a/Examples/Reference_NIST_SPCE/Box-3/TIP4P.def b/Examples/Reference_NIST_SPCE/Box-3/TIP4P.def new file mode 100644 index 0000000..b6b4fd6 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-3/TIP4P.def @@ -0,0 +1,25 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +647.14 +22064000.0 +-0.217000 +# total number Of atoms +4 +# Number of groups +1 +# water-group +rigid +# number of atoms +4 +# atomic positions +0 Ow 0.0 0.0 0.0 +1 Lw 0.0 0.15 0.0 +2 Hw 0.75695 0.58588 0.0 +3 Hw -0.75695 0.58588 0.0 +# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb + 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Bond stretch: atom n1-n2, type, parameters +0 1 RIGID_BOND +0 2 RIGID_BOND +0 3 RIGID_BOND +# Number of config moves +0 diff --git a/Examples/Reference_NIST_SPCE/Box-3/force_field.def b/Examples/Reference_NIST_SPCE/Box-3/force_field.def new file mode 100644 index 0000000..a22aaf1 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-3/force_field.def @@ -0,0 +1,8 @@ +# rules to overwrite +1 +# +O_spce O_spce truncated yes +# number of defined interactions +0 +# mixing rules to overwrite +0 diff --git a/Examples/Reference_NIST_SPCE/Box-3/force_field_mixing_rules.def b/Examples/Reference_NIST_SPCE/Box-3/force_field_mixing_rules.def new file mode 100644 index 0000000..9cd4678 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-3/force_field_mixing_rules.def @@ -0,0 +1,11 @@ +# general rule for shifted vs truncated +truncated +# general rule tailcorrections +no +# number of defined interactions +2 +# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these +O_spce lennard-jones 78.19743111 3.16555789 +H_spce lennard-jones 0.0 0.0 +# general mixing rule for Lennard-Jones +Lorentz-Berthelot diff --git a/Examples/Reference_NIST_SPCE/Box-3/output.txt b/Examples/Reference_NIST_SPCE/Box-3/output.txt new file mode 100644 index 0000000..b46d0a1 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-3/output.txt @@ -0,0 +1,442 @@ +/home/z/Desktop/gRASPA_versions/gRASPA_fork/src_clean/nvc_main.xChecking if all inputs are defined +True path of exe is /home/z/Desktop/gRASPA_versions/gRASPA_fork/src_clean/ +There are 1 simulations +running only one simulation +------------------PARSING FORCE FIELD MIXING RULES---------------- +O_spce lennard-jones 78.19743111 3.16555789 +H_spce lennard-jones 0.0 0.0 +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: O_spce, Name_j: O_spce, ep: 65.0169212287, sig: 3.1655578900, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: O_spce, Name_j: H_spce, ep: 0.0000000000, sig: 1.5827789450, shift: 0.0000000000 +i: 3, ii: 1, jj: 1, Name_i: H_spce, Name_j: H_spce, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +-------------PARSING PSEUDO ATOMS FILE------------- +Name: O_spce, 0.00000, 16.00000, -0.84760, 0.00000 +Name: H_spce, 0.00000, 1.00000, 0.42380, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +USE CONFIGURATION FROM RESTARTINITIAL FILE +Random Seed is 0 +Allocate space for adsorbate is 10240 +USE EWALD SUMMATION FOR CHARGE +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Setting Maximum Number of Steps for a Cycle, Max Step = 1 +------------------------------------------------------- +----- OVERWRITTING VDW PARAMETERS ----- +There are 0 overwritting entries, starting from line 6 +========================================== +====== Preparing Simulation box 0 ====== +========================================== +----------------FORCE FIELD OVERWRITTEN (TAIL CORRECTION) PARAMETERS---------------- +TypeI: 0, TypeJ: 0, FF.size: 2, Energy: -547.89946 +------------------------------------------------------------------------------------ +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 0, FrameworkName: Box-3 +Reading Framework 0, UnitCells: 1.00 1.00 1.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Box-3.cif +Number of Unit Cells: 1.00 1.00 1.00 +Box size: +30.00000 0.00000 0.00000 +5.20945 29.54423 0.00000 +7.76457 1.28590 28.94923 +NumberOfPseudoAtoms size: 0 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is NOT Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +termsScannedLined.size(): 4 +Using LAMMPS Setup for Ewald, need to specify both Alpha and number of kvectors in simulation.input file +ALpha is 0.28500, Prefactor: 138935.48350 +kmax: 7 7 7, ReciprocalCutOff: 2.30827 +------------------------------------------------------ +Writing Movies every 10000 MC step(s) or cycle(s) +Printing Loadings and energies every 10000 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 41 +-------------- READING AdsorbateComponent 0 (SPCE) -------------- +Adsorbate Component is rigid +O_spce, type: 0, Acharge = -0.84760 +H_spce, type: 1, Acharge = 0.42380 +H_spce, type: 1, Acharge = 0.42380 +Bonds not implemented. Break +Atom [0]: Type [0], Name: O_spce, Mass: 16.000000, position: 0.00000 0.00000 0.00000 +Atom [1]: Type [1], Name: H_spce, Mass: 1.000000, position: 0.81649 0.00000 0.57736 +Atom [2]: Type [1], Name: H_spce, Mass: 1.000000, position: -0.81649 0.00000 0.57736 +Adsorbate Type[0], Name: O_spce, #: 1 +Adsorbate Type[1], Name: H_spce, #: 2 +current adsorbate mass is: 18.000000 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.25000 +Rotation Probability: 0.50000 +Special Rotation Probability: 0.50000 +Widom Probability: 0.50000 +Reinsertion Probability: 0.75000 +Identity Swap Probability: 0.75000 +CBCF Swap Probability: 0.75000 +Swap Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +-------------- END OF READING Component 0 (SPCE) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +RASPA Restart: Now reading Component Info +Adsorbate Component 1, #: 200 +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001 +Allocated 16001 doubles for Blocksums +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00031 +Box Volume: 25658.48298 +Box Beta: 0.00401 +Box Temperature: 300.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 11975.53721; Real: -247046.90094 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 24026.63799, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 4814888.68561 (5790983.55031 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 4753945.60794 (5717685.83081 kJ/mol) +HostEwald took 0.00568 sec +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -23769.72804 (-28588.42916 kJ/mol) +Component 1, Atom Self Exclusion Energy: 24074.44343 (28954.91775 kJ/mol) +DEBUG: comp: 1, IntraE: -23769.72804, SelfE: 24074.44343 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 9600 9600 9600 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 +Wave Vector 6 is 1.74864 3.42761 +Wave Vector 7 is 1.78021 7.54701 +Wave Vector 8 is -3.60169 6.61484 +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 1.74864 3.42761, GPU: 1.74864 3.42761 +Wave Vector 7, CPU: 1.78021 7.54701, GPU: 1.78021 7.54701 +Wave Vector 8, CPU: -3.60169 6.61484, GPU: -3.60169 6.61484 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 2, Nthread: 128 +GPU Ewald: -58658.51001 +Ewald Summation (total energy) on the CPU took 0.00568 secs +Ewald Summation (total energy) on the GPU took 0.00012 secs +i: 0, j: 0, Ni: 200, Nj: 200, E: -854.14163 +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 0 full molecule +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 11975.53721; Real: -247046.90094 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 24026.63799, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 4814888.68561 (5790983.55031 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 4753945.60794 (5717685.83081 kJ/mol) +HostEwald took 0.00553 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 1.74864 3.42761, GPU: 1.74864 3.42761 +Wave Vector 7, CPU: 1.78021 7.54701, GPU: 1.78021 7.54701 +Wave Vector 8, CPU: -3.60169 6.61484, GPU: -3.60169 6.61484 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 2, Nthread: 128 +GPU Ewald: -58658.51001 +Ewald Summation (total energy) on the CPU took 0.00553 secs +Ewald Summation (total energy) on the GPU took 0.00007 secs +i: 0, j: 0, Ni: 200, Nj: 200, E: -854.14163 +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Printing: Component: 0 [ Box-3.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ SPCE ], NumMol: 200, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +Work took 0.005824 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 11975.53721; Real: -247046.90094 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 24026.63799, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 4814888.68561 (5790983.55031 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 4753945.60794 (5717685.83081 kJ/mol) +HostEwald took 0.00549 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 1.74864 3.42761, GPU: 1.74864 3.42761 +Wave Vector 7, CPU: 1.78021 7.54701, GPU: 1.78021 7.54701 +Wave Vector 8, CPU: -3.60169 6.61484, GPU: -3.60169 6.61484 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 2, Nthread: 128 +GPU Ewald: -58658.51001 +Ewald Summation (total energy) on the CPU took 0.00549 secs +Ewald Summation (total energy) on the GPU took 0.00007 secs +i: 0, j: 0, Ni: 200, Nj: 200, E: -854.14163 +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 11975.53721 (14403.26942 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -247046.90094 (-297129.30722 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -36916.43968 (-44400.29851 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -854.14163 (-1027.29688 [K]) +Total Energy: -272841.94504 (-328153.63319 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 11975.53721 (14403.26942 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -247046.90094 (-297129.30722 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -36916.43968 (-44400.29851 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -854.14163 (-1027.29688 [K]) +Total Energy: -272841.94504 (-328153.63319 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 11975.53721 (14403.26942 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -247046.90094 (-297129.30722 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -36916.43968 (-44400.29851 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -854.14163 (-1027.29688 [K]) +Total Energy: -272841.94504 (-328153.63319 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** ENERGY DRIFT *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 0 times, offset: 0, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +System 0 +PseudoAtom Type: O_spce[0], #: 200 +PseudoAtom Type: H_spce[1], #: 400 +Total Program Size: 5578 MB +Resident Set Size: 117 MB +Shared Pages: 94 MB +Text (code): 0 MB +Data + Stack: 68 MB diff --git a/Examples/Reference_NIST_SPCE/Box-3/pseudo_atoms.def b/Examples/Reference_NIST_SPCE/Box-3/pseudo_atoms.def new file mode 100644 index 0000000..2a9a14e --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-3/pseudo_atoms.def @@ -0,0 +1,5 @@ +#number of pseudo atoms +2 +#type print as chem oxi mass charge pol +O_spce yes O Ow 0 16 -0.84760 0 +H_spce yes H Hw 0 1 0.42380 0 diff --git a/Examples/Reference_NIST_SPCE/Box-3/result b/Examples/Reference_NIST_SPCE/Box-3/result new file mode 100644 index 0000000..983b21a --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-3/result @@ -0,0 +1,442 @@ +/home/z/Desktop/gRASPA_fork/src_clean/nvc_main.xChecking if all inputs are defined +True path of exe is /home/z/Desktop/gRASPA_fork/src_clean/ +There are 1 simulations +running only one simulation +------------------PARSING FORCE FIELD MIXING RULES---------------- +O_spce lennard-jones 78.19743111 3.16555789 +H_spce lennard-jones 0.0 0.0 +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: O_spce, Name_j: O_spce, ep: 65.0169212287, sig: 3.1655578900, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: O_spce, Name_j: H_spce, ep: 0.0000000000, sig: 1.5827789450, shift: 0.0000000000 +i: 3, ii: 1, jj: 1, Name_i: H_spce, Name_j: H_spce, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +-------------PARSING PSEUDO ATOMS FILE------------- +Name: O_spce, 0.00000, 16.00000, -0.84760, 0.00000 +Name: H_spce, 0.00000, 1.00000, 0.42380, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +USE CONFIGURATION FROM RESTARTINITIAL FILE +Random Seed is 0 +Allocate space for adsorbate is 10240 +USE EWALD SUMMATION FOR CHARGE +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Setting Maximum Number of Steps for a Cycle, Max Step = 1 +------------------------------------------------------- +----- OVERWRITTING VDW PARAMETERS ----- +There are 0 overwritting entries, starting from line 6 +========================================== +====== Preparing Simulation box 0 ====== +========================================== +----------------FORCE FIELD OVERWRITTEN (TAIL CORRECTION) PARAMETERS---------------- +TypeI: 0, TypeJ: 0, FF.size: 2, Energy: -547.89946 +------------------------------------------------------------------------------------ +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 0, FrameworkName: Box-3 +Reading Framework 0, UnitCells: 1.00 1.00 1.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Box-3.cif +Number of Unit Cells: 1.00 1.00 1.00 +Box size: +30.00000 0.00000 0.00000 +5.20945 29.54423 0.00000 +7.76457 1.28590 28.94923 +NumberOfPseudoAtoms size: 0 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is NOT Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +termsScannedLined.size(): 4 +Using LAMMPS Setup for Ewald, need to specify both Alpha and number of kvectors in simulation.input file +ALpha is 0.28500, Prefactor: 138935.48350 +kmax: 7 7 7, ReciprocalCutOff: 2.30827 +------------------------------------------------------ +Writing Movies every 10000 MC step(s) or cycle(s) +Printing Loadings and energies every 10000 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 41 +-------------- READING AdsorbateComponent 0 (SPCE) -------------- +Adsorbate Component is rigid +O_spce, type: 0, Acharge = -0.84760 +H_spce, type: 1, Acharge = 0.42380 +H_spce, type: 1, Acharge = 0.42380 +Bonds not implemented. Break +Atom [0]: Type [0], Name: O_spce, Mass: 16.000000, position: 0.00000 0.00000 0.00000 +Atom [1]: Type [1], Name: H_spce, Mass: 1.000000, position: 0.81649 0.00000 0.57736 +Atom [2]: Type [1], Name: H_spce, Mass: 1.000000, position: -0.81649 0.00000 0.57736 +Adsorbate Type[0], Name: O_spce, #: 1 +Adsorbate Type[1], Name: H_spce, #: 2 +current adsorbate mass is: 18.000000 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.25000 +Rotation Probability: 0.50000 +Special Rotation Probability: 0.50000 +Widom Probability: 0.50000 +Reinsertion Probability: 0.75000 +Identity Swap Probability: 0.75000 +CBCF Swap Probability: 0.75000 +Swap Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +-------------- END OF READING Component 0 (SPCE) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +RASPA Restart: Now reading Component Info +Adsorbate Component 1, #: 200 +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001 +Allocated 16001 doubles for Blocksums +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00031 +Box Volume: 25658.48298 +Box Beta: 0.00401 +Box Temperature: 300.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 11975.53721; Real: -247046.90094 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 24026.63799, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 4814888.68561 (5790983.55031 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 4753945.60794 (5717685.83081 kJ/mol) +HostEwald took 0.00536 sec +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -23769.72804 (-28588.42916 kJ/mol) +Component 1, Atom Self Exclusion Energy: 24074.44343 (28954.91775 kJ/mol) +DEBUG: comp: 1, IntraE: -23769.72804, SelfE: 24074.44343 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 9600 9600 9600 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is 0.00000 0.00000 +Wave Vector 5 is 0.00000 0.00000 +Wave Vector 6 is 1.74864 3.42761 +Wave Vector 7 is 1.78021 7.54701 +Wave Vector 8 is -3.60169 6.61484 +Wave Vector 9 is 0.00000 0.00000 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 1.74864 3.42761, GPU: 1.74864 3.42761 +Wave Vector 7, CPU: 1.78021 7.54701, GPU: 1.78021 7.54701 +Wave Vector 8, CPU: -3.60169 6.61484, GPU: -3.60169 6.61484 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 2, Nthread: 128 +GPU Ewald: -58658.51001 +Ewald Summation (total energy) on the CPU took 0.00536 secs +Ewald Summation (total energy) on the GPU took 0.00010 secs +i: 0, j: 0, Ni: 200, Nj: 200, E: -854.14163 +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 0 full molecule +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 11975.53721; Real: -247046.90094 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 24026.63799, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 4814888.68561 (5790983.55031 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 4753945.60794 (5717685.83081 kJ/mol) +HostEwald took 0.00521 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 1.74864 3.42761, GPU: 1.74864 3.42761 +Wave Vector 7, CPU: 1.78021 7.54701, GPU: 1.78021 7.54701 +Wave Vector 8, CPU: -3.60169 6.61484, GPU: -3.60169 6.61484 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 2, Nthread: 128 +GPU Ewald: -58658.51001 +Ewald Summation (total energy) on the CPU took 0.00522 secs +Ewald Summation (total energy) on the GPU took 0.00007 secs +i: 0, j: 0, Ni: 200, Nj: 200, E: -854.14163 +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Printing: Component: 0 [ Box-3.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ SPCE ], NumMol: 200, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +Work took 0.005555 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 11975.53721; Real: -247046.90094 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 24026.63799, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 4814888.68561 (5790983.55031 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 4753945.60794 (5717685.83081 kJ/mol) +HostEwald took 0.00521 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 5, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 6, CPU: 1.74864 3.42761, GPU: 1.74864 3.42761 +Wave Vector 7, CPU: 1.78021 7.54701, GPU: 1.78021 7.54701 +Wave Vector 8, CPU: -3.60169 6.61484, GPU: -3.60169 6.61484 +Wave Vector 9, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 2, Nthread: 128 +GPU Ewald: -58658.51001 +Ewald Summation (total energy) on the CPU took 0.00521 secs +Ewald Summation (total energy) on the GPU took 0.00007 secs +i: 0, j: 0, Ni: 200, Nj: 200, E: -854.14163 +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 11975.53721 (14403.26942 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -247046.90094 (-297129.30722 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -36916.43968 (-44400.29851 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -854.14163 (-1027.29688 [K]) +Total Energy: -272841.94504 (-328153.63319 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 11975.53721 (14403.26942 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -247046.90094 (-297129.30722 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -36916.43968 (-44400.29851 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -854.14163 (-1027.29688 [K]) +Total Energy: -272841.94504 (-328153.63319 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 11975.53721 (14403.26942 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -247046.90094 (-297129.30722 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -36916.43968 (-44400.29851 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -854.14163 (-1027.29688 [K]) +Total Energy: -272841.94504 (-328153.63319 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** ENERGY DRIFT *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 0 times, offset: 0, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +System 0 +PseudoAtom Type: O_spce[0], #: 200 +PseudoAtom Type: H_spce[1], #: 400 +Total Program Size: 5578 MB +Resident Set Size: 116 MB +Shared Pages: 94 MB +Text (code): 0 MB +Data + Stack: 68 MB diff --git a/Examples/Reference_NIST_SPCE/Box-3/simulation.input b/Examples/Reference_NIST_SPCE/Box-3/simulation.input new file mode 100644 index 0000000..79c9346 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-3/simulation.input @@ -0,0 +1,54 @@ +NumberOfInitializationCycles 0 +NumberOfEquilibrationCycles 0 +NumberOfProductionCycles 0 + +UseMaxStep yes +MaxStepPerCycle 1 + +UseChargesFromCIFFile no + +RestartFile yes +RandomSeed 0 + +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 + +NumberOfBlocks 1 +AdsorbateAllocateSpace 10240 +NumberOfSimulations 1 +SingleSimulation yes + +DifferentFrameworks yes +InputFileType cif +FrameworkName Box-3 +UnitCells 0 1 1 1 + +ChargeMethod Ewald +Temperature 300 +Pressure 5100 + +MoviesEvery 10000 +PrintEvery 10000 + +OverlapCriteria 1e5 +CutOffVDW 10.0 +CutOffCoulomb 10.0 +EwaldPrecision 1e-6 + +Ewald_UseLAMMPS_Setup yes + Ewald_Alpha 0.2850 + Ewald_kvectors 7 7 7 + +Component 0 MoleculeName SPCE + IdealGasRosenbluthWeight 1.0 + FugacityCoefficient 1.0 + TranslationProbability 1.0 + RotationProbability 1.0 + ReinsertionProbability 1.0 + SwapProbability 1.0 + RunTMMC no + UseBiasOnMacrostate yes + TMMCMin 0 + TMMCMax 10 + UpdateTMMCEvery 2000 + CreateNumberOfMolecules 0 diff --git a/Examples/Reference_NIST_SPCE/Box-4/Box-4.cif b/Examples/Reference_NIST_SPCE/Box-4/Box-4.cif new file mode 100644 index 0000000..a7c25f6 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-4/Box-4.cif @@ -0,0 +1,36 @@ +data_MFI_SI + +_audit_creation_method RASPA-1.0 +_audit_creation_date 2022-11-15 +_audit_author_name 'Zhao Li' + +_citation_author_name 'H. van Koningsveld, H. van Bekkum, and J. C. Jansen' +_citation_title 'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy' +_citation_journal_abbrev 'Acta Cryst.' +_citation_journal_volume B43 +_citation_page_first 127 +_citation_page_last 132 +_citation_year 1987 + +_cell_length_a 36.0 +_cell_length_b 36.0 +_cell_length_c 36.0 +_cell_angle_alpha 90.0 +_cell_angle_beta 60.0 +_cell_angle_gamma 90.0 +_cell_volume 40405.281239 + +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_Hall 'P 1' +_symmetry_space_group_name_H-M 'P 1' +_symmetry_Int_Tables_number 1 + +_symmetry_equiv_pos_as_xyz 'x,y,z' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_charge diff --git a/Examples/Reference_NIST_SPCE/Box-4/RestartInitial/System_0/restartfile b/Examples/Reference_NIST_SPCE/Box-4/RestartInitial/System_0/restartfile new file mode 100644 index 0000000..fef6f40 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-4/RestartInitial/System_0/restartfile @@ -0,0 +1,1841 @@ +Cell info: +======================================================================== +number-of-unit-cells: 1 1 1 +unit-cell-vector-a: 36 0 0 +unit-cell-vector-b: 2.20436e-15 36 0 +unit-cell-vector-c: 18 1.10218e-15 31.1769 + +cell-vector-a: 36 0 0 +cell-vector-b: 2.20436e-15 36 0 +cell-vector-c: 18 1.10218e-15 31.1769 + +cell-lengths: 36 36 31.1769 +cell-angles: 90 90 90 + + +Maximum changes for MC-moves: +======================================================================== +Maximum-volume-change: 0.006250 +Maximum-Gibbs-volume-change: 0.025000 +Maximum-box-shape-change: 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000, 0.100000 0.100000 0.100000 + + +Acceptance targets for MC-moves: +======================================================================== +Target-volume-change: 0.500000 +Target-box-shape-change: 0.500000 +Target-Gibbs-volume-change: 0.500000 + + +Components: 1 (Adsorbates 100, Cations 0) +======================================================================== +Components 0 (SPCE) + +Maximum-translation-change component 0: 3.6 3.6 3.11769 +Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000 +Maximum-rotation-change component 0: 0.523583 0.523583 0.523583 + +Reactions: 0 + +Component: 0 Adsorbate 100 molecules of SPCE +------------------------------------------------------------------------ +Adsorbate-atom-position: 0 0 6.3376029427800 8.7545099542400 7.3411842724300 +Adsorbate-atom-position: 0 1 6.3010875172900 9.7350690031300 7.1483875521600 +Adsorbate-atom-position: 0 2 7.0055076664700 8.3205745976700 6.7365328138300 +Adsorbate-atom-position: 1 0 11.4524080802000 -10.1524948324000 -6.6851121390200 +Adsorbate-atom-position: 1 1 12.2918974297000 -10.5387646685000 -6.3029430066000 +Adsorbate-atom-position: 1 2 10.9419481792000 -10.8691555605000 -7.1603258701700 +Adsorbate-atom-position: 2 0 6.2738496317900 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+Adsorbate-atom-fixed: 7 0 0 0 0 +Adsorbate-atom-fixed: 7 1 0 0 0 +Adsorbate-atom-fixed: 7 2 0 0 0 +Adsorbate-atom-fixed: 8 0 0 0 0 +Adsorbate-atom-fixed: 8 1 0 0 0 +Adsorbate-atom-fixed: 8 2 0 0 0 +Adsorbate-atom-fixed: 9 0 0 0 0 +Adsorbate-atom-fixed: 9 1 0 0 0 +Adsorbate-atom-fixed: 9 2 0 0 0 +Adsorbate-atom-fixed: 10 0 0 0 0 +Adsorbate-atom-fixed: 10 1 0 0 0 +Adsorbate-atom-fixed: 10 2 0 0 0 +Adsorbate-atom-fixed: 11 0 0 0 0 +Adsorbate-atom-fixed: 11 1 0 0 0 +Adsorbate-atom-fixed: 11 2 0 0 0 +Adsorbate-atom-fixed: 12 0 0 0 0 +Adsorbate-atom-fixed: 12 1 0 0 0 +Adsorbate-atom-fixed: 12 2 0 0 0 +Adsorbate-atom-fixed: 13 0 0 0 0 +Adsorbate-atom-fixed: 13 1 0 0 0 +Adsorbate-atom-fixed: 13 2 0 0 0 +Adsorbate-atom-fixed: 14 0 0 0 0 +Adsorbate-atom-fixed: 14 1 0 0 0 +Adsorbate-atom-fixed: 14 2 0 0 0 +Adsorbate-atom-fixed: 15 0 0 0 0 +Adsorbate-atom-fixed: 15 1 0 0 0 +Adsorbate-atom-fixed: 15 2 0 0 0 +Adsorbate-atom-fixed: 16 0 0 0 0 +Adsorbate-atom-fixed: 16 1 0 0 0 +Adsorbate-atom-fixed: 16 2 0 0 0 +Adsorbate-atom-fixed: 17 0 0 0 0 +Adsorbate-atom-fixed: 17 1 0 0 0 +Adsorbate-atom-fixed: 17 2 0 0 0 +Adsorbate-atom-fixed: 18 0 0 0 0 +Adsorbate-atom-fixed: 18 1 0 0 0 +Adsorbate-atom-fixed: 18 2 0 0 0 +Adsorbate-atom-fixed: 19 0 0 0 0 +Adsorbate-atom-fixed: 19 1 0 0 0 +Adsorbate-atom-fixed: 19 2 0 0 0 +Adsorbate-atom-fixed: 20 0 0 0 0 +Adsorbate-atom-fixed: 20 1 0 0 0 +Adsorbate-atom-fixed: 20 2 0 0 0 +Adsorbate-atom-fixed: 21 0 0 0 0 +Adsorbate-atom-fixed: 21 1 0 0 0 +Adsorbate-atom-fixed: 21 2 0 0 0 +Adsorbate-atom-fixed: 22 0 0 0 0 +Adsorbate-atom-fixed: 22 1 0 0 0 +Adsorbate-atom-fixed: 22 2 0 0 0 +Adsorbate-atom-fixed: 23 0 0 0 0 +Adsorbate-atom-fixed: 23 1 0 0 0 +Adsorbate-atom-fixed: 23 2 0 0 0 +Adsorbate-atom-fixed: 24 0 0 0 0 +Adsorbate-atom-fixed: 24 1 0 0 0 +Adsorbate-atom-fixed: 24 2 0 0 0 +Adsorbate-atom-fixed: 25 0 0 0 0 +Adsorbate-atom-fixed: 25 1 0 0 0 +Adsorbate-atom-fixed: 25 2 0 0 0 +Adsorbate-atom-fixed: 26 0 0 0 0 +Adsorbate-atom-fixed: 26 1 0 0 0 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+Adsorbate-atom-fixed: 36 1 0 0 0 +Adsorbate-atom-fixed: 36 2 0 0 0 +Adsorbate-atom-fixed: 37 0 0 0 0 +Adsorbate-atom-fixed: 37 1 0 0 0 +Adsorbate-atom-fixed: 37 2 0 0 0 +Adsorbate-atom-fixed: 38 0 0 0 0 +Adsorbate-atom-fixed: 38 1 0 0 0 +Adsorbate-atom-fixed: 38 2 0 0 0 +Adsorbate-atom-fixed: 39 0 0 0 0 +Adsorbate-atom-fixed: 39 1 0 0 0 +Adsorbate-atom-fixed: 39 2 0 0 0 +Adsorbate-atom-fixed: 40 0 0 0 0 +Adsorbate-atom-fixed: 40 1 0 0 0 +Adsorbate-atom-fixed: 40 2 0 0 0 +Adsorbate-atom-fixed: 41 0 0 0 0 +Adsorbate-atom-fixed: 41 1 0 0 0 +Adsorbate-atom-fixed: 41 2 0 0 0 +Adsorbate-atom-fixed: 42 0 0 0 0 +Adsorbate-atom-fixed: 42 1 0 0 0 +Adsorbate-atom-fixed: 42 2 0 0 0 +Adsorbate-atom-fixed: 43 0 0 0 0 +Adsorbate-atom-fixed: 43 1 0 0 0 +Adsorbate-atom-fixed: 43 2 0 0 0 +Adsorbate-atom-fixed: 44 0 0 0 0 +Adsorbate-atom-fixed: 44 1 0 0 0 +Adsorbate-atom-fixed: 44 2 0 0 0 +Adsorbate-atom-fixed: 45 0 0 0 0 +Adsorbate-atom-fixed: 45 1 0 0 0 +Adsorbate-atom-fixed: 45 2 0 0 0 +Adsorbate-atom-fixed: 46 0 0 0 0 +Adsorbate-atom-fixed: 46 1 0 0 0 +Adsorbate-atom-fixed: 46 2 0 0 0 +Adsorbate-atom-fixed: 47 0 0 0 0 +Adsorbate-atom-fixed: 47 1 0 0 0 +Adsorbate-atom-fixed: 47 2 0 0 0 +Adsorbate-atom-fixed: 48 0 0 0 0 +Adsorbate-atom-fixed: 48 1 0 0 0 +Adsorbate-atom-fixed: 48 2 0 0 0 +Adsorbate-atom-fixed: 49 0 0 0 0 +Adsorbate-atom-fixed: 49 1 0 0 0 +Adsorbate-atom-fixed: 49 2 0 0 0 +Adsorbate-atom-fixed: 50 0 0 0 0 +Adsorbate-atom-fixed: 50 1 0 0 0 +Adsorbate-atom-fixed: 50 2 0 0 0 +Adsorbate-atom-fixed: 51 0 0 0 0 +Adsorbate-atom-fixed: 51 1 0 0 0 +Adsorbate-atom-fixed: 51 2 0 0 0 +Adsorbate-atom-fixed: 52 0 0 0 0 +Adsorbate-atom-fixed: 52 1 0 0 0 +Adsorbate-atom-fixed: 52 2 0 0 0 +Adsorbate-atom-fixed: 53 0 0 0 0 +Adsorbate-atom-fixed: 53 1 0 0 0 +Adsorbate-atom-fixed: 53 2 0 0 0 +Adsorbate-atom-fixed: 54 0 0 0 0 +Adsorbate-atom-fixed: 54 1 0 0 0 +Adsorbate-atom-fixed: 54 2 0 0 0 +Adsorbate-atom-fixed: 55 0 0 0 0 +Adsorbate-atom-fixed: 55 1 0 0 0 +Adsorbate-atom-fixed: 55 2 0 0 0 +Adsorbate-atom-fixed: 56 0 0 0 0 +Adsorbate-atom-fixed: 56 1 0 0 0 +Adsorbate-atom-fixed: 56 2 0 0 0 +Adsorbate-atom-fixed: 57 0 0 0 0 +Adsorbate-atom-fixed: 57 1 0 0 0 +Adsorbate-atom-fixed: 57 2 0 0 0 +Adsorbate-atom-fixed: 58 0 0 0 0 +Adsorbate-atom-fixed: 58 1 0 0 0 +Adsorbate-atom-fixed: 58 2 0 0 0 +Adsorbate-atom-fixed: 59 0 0 0 0 +Adsorbate-atom-fixed: 59 1 0 0 0 +Adsorbate-atom-fixed: 59 2 0 0 0 +Adsorbate-atom-fixed: 60 0 0 0 0 +Adsorbate-atom-fixed: 60 1 0 0 0 +Adsorbate-atom-fixed: 60 2 0 0 0 +Adsorbate-atom-fixed: 61 0 0 0 0 +Adsorbate-atom-fixed: 61 1 0 0 0 +Adsorbate-atom-fixed: 61 2 0 0 0 +Adsorbate-atom-fixed: 62 0 0 0 0 +Adsorbate-atom-fixed: 62 1 0 0 0 +Adsorbate-atom-fixed: 62 2 0 0 0 +Adsorbate-atom-fixed: 63 0 0 0 0 +Adsorbate-atom-fixed: 63 1 0 0 0 +Adsorbate-atom-fixed: 63 2 0 0 0 +Adsorbate-atom-fixed: 64 0 0 0 0 +Adsorbate-atom-fixed: 64 1 0 0 0 +Adsorbate-atom-fixed: 64 2 0 0 0 +Adsorbate-atom-fixed: 65 0 0 0 0 +Adsorbate-atom-fixed: 65 1 0 0 0 +Adsorbate-atom-fixed: 65 2 0 0 0 +Adsorbate-atom-fixed: 66 0 0 0 0 +Adsorbate-atom-fixed: 66 1 0 0 0 +Adsorbate-atom-fixed: 66 2 0 0 0 +Adsorbate-atom-fixed: 67 0 0 0 0 +Adsorbate-atom-fixed: 67 1 0 0 0 +Adsorbate-atom-fixed: 67 2 0 0 0 +Adsorbate-atom-fixed: 68 0 0 0 0 +Adsorbate-atom-fixed: 68 1 0 0 0 +Adsorbate-atom-fixed: 68 2 0 0 0 +Adsorbate-atom-fixed: 69 0 0 0 0 +Adsorbate-atom-fixed: 69 1 0 0 0 +Adsorbate-atom-fixed: 69 2 0 0 0 +Adsorbate-atom-fixed: 70 0 0 0 0 +Adsorbate-atom-fixed: 70 1 0 0 0 +Adsorbate-atom-fixed: 70 2 0 0 0 +Adsorbate-atom-fixed: 71 0 0 0 0 +Adsorbate-atom-fixed: 71 1 0 0 0 +Adsorbate-atom-fixed: 71 2 0 0 0 +Adsorbate-atom-fixed: 72 0 0 0 0 +Adsorbate-atom-fixed: 72 1 0 0 0 +Adsorbate-atom-fixed: 72 2 0 0 0 +Adsorbate-atom-fixed: 73 0 0 0 0 +Adsorbate-atom-fixed: 73 1 0 0 0 +Adsorbate-atom-fixed: 73 2 0 0 0 +Adsorbate-atom-fixed: 74 0 0 0 0 +Adsorbate-atom-fixed: 74 1 0 0 0 +Adsorbate-atom-fixed: 74 2 0 0 0 +Adsorbate-atom-fixed: 75 0 0 0 0 +Adsorbate-atom-fixed: 75 1 0 0 0 +Adsorbate-atom-fixed: 75 2 0 0 0 +Adsorbate-atom-fixed: 76 0 0 0 0 +Adsorbate-atom-fixed: 76 1 0 0 0 +Adsorbate-atom-fixed: 76 2 0 0 0 +Adsorbate-atom-fixed: 77 0 0 0 0 +Adsorbate-atom-fixed: 77 1 0 0 0 +Adsorbate-atom-fixed: 77 2 0 0 0 +Adsorbate-atom-fixed: 78 0 0 0 0 +Adsorbate-atom-fixed: 78 1 0 0 0 +Adsorbate-atom-fixed: 78 2 0 0 0 +Adsorbate-atom-fixed: 79 0 0 0 0 +Adsorbate-atom-fixed: 79 1 0 0 0 +Adsorbate-atom-fixed: 79 2 0 0 0 +Adsorbate-atom-fixed: 80 0 0 0 0 +Adsorbate-atom-fixed: 80 1 0 0 0 +Adsorbate-atom-fixed: 80 2 0 0 0 +Adsorbate-atom-fixed: 81 0 0 0 0 +Adsorbate-atom-fixed: 81 1 0 0 0 +Adsorbate-atom-fixed: 81 2 0 0 0 +Adsorbate-atom-fixed: 82 0 0 0 0 +Adsorbate-atom-fixed: 82 1 0 0 0 +Adsorbate-atom-fixed: 82 2 0 0 0 +Adsorbate-atom-fixed: 83 0 0 0 0 +Adsorbate-atom-fixed: 83 1 0 0 0 +Adsorbate-atom-fixed: 83 2 0 0 0 +Adsorbate-atom-fixed: 84 0 0 0 0 +Adsorbate-atom-fixed: 84 1 0 0 0 +Adsorbate-atom-fixed: 84 2 0 0 0 +Adsorbate-atom-fixed: 85 0 0 0 0 +Adsorbate-atom-fixed: 85 1 0 0 0 +Adsorbate-atom-fixed: 85 2 0 0 0 +Adsorbate-atom-fixed: 86 0 0 0 0 +Adsorbate-atom-fixed: 86 1 0 0 0 +Adsorbate-atom-fixed: 86 2 0 0 0 +Adsorbate-atom-fixed: 87 0 0 0 0 +Adsorbate-atom-fixed: 87 1 0 0 0 +Adsorbate-atom-fixed: 87 2 0 0 0 +Adsorbate-atom-fixed: 88 0 0 0 0 +Adsorbate-atom-fixed: 88 1 0 0 0 +Adsorbate-atom-fixed: 88 2 0 0 0 +Adsorbate-atom-fixed: 89 0 0 0 0 +Adsorbate-atom-fixed: 89 1 0 0 0 +Adsorbate-atom-fixed: 89 2 0 0 0 +Adsorbate-atom-fixed: 90 0 0 0 0 +Adsorbate-atom-fixed: 90 1 0 0 0 +Adsorbate-atom-fixed: 90 2 0 0 0 +Adsorbate-atom-fixed: 91 0 0 0 0 +Adsorbate-atom-fixed: 91 1 0 0 0 +Adsorbate-atom-fixed: 91 2 0 0 0 +Adsorbate-atom-fixed: 92 0 0 0 0 +Adsorbate-atom-fixed: 92 1 0 0 0 +Adsorbate-atom-fixed: 92 2 0 0 0 +Adsorbate-atom-fixed: 93 0 0 0 0 +Adsorbate-atom-fixed: 93 1 0 0 0 +Adsorbate-atom-fixed: 93 2 0 0 0 +Adsorbate-atom-fixed: 94 0 0 0 0 +Adsorbate-atom-fixed: 94 1 0 0 0 +Adsorbate-atom-fixed: 94 2 0 0 0 +Adsorbate-atom-fixed: 95 0 0 0 0 +Adsorbate-atom-fixed: 95 1 0 0 0 +Adsorbate-atom-fixed: 95 2 0 0 0 +Adsorbate-atom-fixed: 96 0 0 0 0 +Adsorbate-atom-fixed: 96 1 0 0 0 +Adsorbate-atom-fixed: 96 2 0 0 0 +Adsorbate-atom-fixed: 97 0 0 0 0 +Adsorbate-atom-fixed: 97 1 0 0 0 +Adsorbate-atom-fixed: 97 2 0 0 0 +Adsorbate-atom-fixed: 98 0 0 0 0 +Adsorbate-atom-fixed: 98 1 0 0 0 +Adsorbate-atom-fixed: 98 2 0 0 0 +Adsorbate-atom-fixed: 99 0 0 0 0 +Adsorbate-atom-fixed: 99 1 0 0 0 +Adsorbate-atom-fixed: 99 2 0 0 0 diff --git a/Examples/Reference_NIST_SPCE/Box-4/SPCE.def b/Examples/Reference_NIST_SPCE/Box-4/SPCE.def new file mode 100644 index 0000000..a0077e5 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-4/SPCE.def @@ -0,0 +1,23 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +647.14 +22064000.0 +-0.217000 +# total number Of atoms +3 +# Number of groups +1 +# water-group +rigid +# number of atoms +3 +# atomic positions +0 O_spce 0.0 0.0 0.0 +1 H_spce 0.8164904 0.0 0.5773590 +2 H_spce -0.8164904 0.0 0.5773590 +# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb + 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Bond stretch: atom n1-n2, type, parameters +0 1 RIGID_BOND +0 2 RIGID_BOND +# Number of config moves +0 diff --git a/Examples/Reference_NIST_SPCE/Box-4/TIP4P.def b/Examples/Reference_NIST_SPCE/Box-4/TIP4P.def new file mode 100644 index 0000000..b6b4fd6 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-4/TIP4P.def @@ -0,0 +1,25 @@ +# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] +647.14 +22064000.0 +-0.217000 +# total number Of atoms +4 +# Number of groups +1 +# water-group +rigid +# number of atoms +4 +# atomic positions +0 Ow 0.0 0.0 0.0 +1 Lw 0.0 0.15 0.0 +2 Hw 0.75695 0.58588 0.0 +3 Hw -0.75695 0.58588 0.0 +# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb + 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 +# Bond stretch: atom n1-n2, type, parameters +0 1 RIGID_BOND +0 2 RIGID_BOND +0 3 RIGID_BOND +# Number of config moves +0 diff --git a/Examples/Reference_NIST_SPCE/Box-4/force_field.def b/Examples/Reference_NIST_SPCE/Box-4/force_field.def new file mode 100644 index 0000000..a22aaf1 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-4/force_field.def @@ -0,0 +1,8 @@ +# rules to overwrite +1 +# +O_spce O_spce truncated yes +# number of defined interactions +0 +# mixing rules to overwrite +0 diff --git a/Examples/Reference_NIST_SPCE/Box-4/force_field_mixing_rules.def b/Examples/Reference_NIST_SPCE/Box-4/force_field_mixing_rules.def new file mode 100644 index 0000000..9cd4678 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-4/force_field_mixing_rules.def @@ -0,0 +1,11 @@ +# general rule for shifted vs truncated +truncated +# general rule tailcorrections +no +# number of defined interactions +2 +# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these +O_spce lennard-jones 78.19743111 3.16555789 +H_spce lennard-jones 0.0 0.0 +# general mixing rule for Lennard-Jones +Lorentz-Berthelot diff --git a/Examples/Reference_NIST_SPCE/Box-4/output.txt b/Examples/Reference_NIST_SPCE/Box-4/output.txt new file mode 100644 index 0000000..df167b7 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-4/output.txt @@ -0,0 +1,442 @@ +/home/z/Desktop/gRASPA_versions/gRASPA_fork/src_clean/nvc_main.xChecking if all inputs are defined +True path of exe is /home/z/Desktop/gRASPA_versions/gRASPA_fork/src_clean/ +There are 1 simulations +running only one simulation +------------------PARSING FORCE FIELD MIXING RULES---------------- +O_spce lennard-jones 78.19743111 3.16555789 +H_spce lennard-jones 0.0 0.0 +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: O_spce, Name_j: O_spce, ep: 65.0169212287, sig: 3.1655578900, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: O_spce, Name_j: H_spce, ep: 0.0000000000, sig: 1.5827789450, shift: 0.0000000000 +i: 3, ii: 1, jj: 1, Name_i: H_spce, Name_j: H_spce, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +-------------PARSING PSEUDO ATOMS FILE------------- +Name: O_spce, 0.00000, 16.00000, -0.84760, 0.00000 +Name: H_spce, 0.00000, 1.00000, 0.42380, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +USE CONFIGURATION FROM RESTARTINITIAL FILE +Random Seed is 0 +Allocate space for adsorbate is 10240 +USE EWALD SUMMATION FOR CHARGE +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Setting Maximum Number of Steps for a Cycle, Max Step = 1 +------------------------------------------------------- +----- OVERWRITTING VDW PARAMETERS ----- +There are 0 overwritting entries, starting from line 6 +========================================== +====== Preparing Simulation box 0 ====== +========================================== +----------------FORCE FIELD OVERWRITTEN (TAIL CORRECTION) PARAMETERS---------------- +TypeI: 0, TypeJ: 0, FF.size: 2, Energy: -547.89946 +------------------------------------------------------------------------------------ +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 0, FrameworkName: Box-4 +Reading Framework 0, UnitCells: 1.00 1.00 1.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Box-4.cif +Number of Unit Cells: 1.00 1.00 1.00 +Box size: +36.00000 0.00000 0.00000 +0.00000 36.00000 0.00000 +18.00000 0.00000 31.17691 +NumberOfPseudoAtoms size: 0 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is NOT Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +termsScannedLined.size(): 4 +Using LAMMPS Setup for Ewald, need to specify both Alpha and number of kvectors in simulation.input file +ALpha is 0.28500, Prefactor: 138935.48350 +kmax: 7 7 7, ReciprocalCutOff: 1.99019 +------------------------------------------------------ +Writing Movies every 10000 MC step(s) or cycle(s) +Printing Loadings and energies every 10000 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 41 +-------------- READING AdsorbateComponent 0 (SPCE) -------------- +Adsorbate Component is rigid +O_spce, type: 0, Acharge = -0.84760 +H_spce, type: 1, Acharge = 0.42380 +H_spce, type: 1, Acharge = 0.42380 +Bonds not implemented. Break +Atom [0]: Type [0], Name: O_spce, Mass: 16.000000, position: 0.00000 0.00000 0.00000 +Atom [1]: Type [1], Name: H_spce, Mass: 1.000000, position: 0.81649 0.00000 0.57736 +Atom [2]: Type [1], Name: H_spce, Mass: 1.000000, position: -0.81649 0.00000 0.57736 +Adsorbate Type[0], Name: O_spce, #: 1 +Adsorbate Type[1], Name: H_spce, #: 2 +current adsorbate mass is: 18.000000 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.25000 +Rotation Probability: 0.50000 +Special Rotation Probability: 0.50000 +Widom Probability: 0.50000 +Reinsertion Probability: 0.75000 +Identity Swap Probability: 0.75000 +CBCF Swap Probability: 0.75000 +Swap Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +-------------- END OF READING Component 0 (SPCE) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +RASPA Restart: Now reading Component Info +Adsorbate Component 1, #: 100 +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001 +Allocated 16001 doubles for Blocksums +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00031 +Box Volume: 40405.28124 +Box Beta: 0.00401 +Box Temperature: 300.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 20807.00982; Real: -142561.72577 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 18572.16906, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 2407444.34281 (2895491.77516 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 2376972.80395 (2858842.91538 kJ/mol) +HostEwald took 0.00344 sec +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -23769.72804 (-28588.42915 kJ/mol) +Component 1, Atom Self Exclusion Energy: 24074.44343 (28954.91775 kJ/mol) +DEBUG: comp: 1, IntraE: -23769.72804, SelfE: 24074.44343 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 4800 4800 4800 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is -0.29464 0.84961 +Wave Vector 5 is -1.92483 -2.21364 +Wave Vector 6 is -0.03241 -2.14424 +Wave Vector 7 is -1.63513 3.18978 +Wave Vector 8 is 2.65375 -1.77740 +Wave Vector 9 is 2.50195 -3.29274 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: -0.29464 0.84961, GPU: -0.29464 0.84961 +Wave Vector 5, CPU: -1.92483 -2.21364, GPU: -1.92483 -2.21364 +Wave Vector 6, CPU: -0.03241 -2.14424, GPU: -0.03241 -2.14424 +Wave Vector 7, CPU: -1.63513 3.18978, GPU: -1.63513 3.18978 +Wave Vector 8, CPU: 2.65375 -1.77740, GPU: 2.65375 -1.77740 +Wave Vector 9, CPU: 2.50195 -3.29274, GPU: 2.50195 -3.29274 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 1, Nthread: 128 +GPU Ewald: -29841.47485 +Ewald Summation (total energy) on the CPU took 0.00345 secs +Ewald Summation (total energy) on the GPU took 0.00013 secs +i: 0, j: 0, Ni: 100, Nj: 100, E: -135.60095 +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 0 full molecule +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 20807.00982; Real: -142561.72577 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 18572.16906, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 2407444.34281 (2895491.77516 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 2376972.80395 (2858842.91538 kJ/mol) +HostEwald took 0.00333 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: -0.29464 0.84961, GPU: -0.29464 0.84961 +Wave Vector 5, CPU: -1.92483 -2.21364, GPU: -1.92483 -2.21364 +Wave Vector 6, CPU: -0.03241 -2.14424, GPU: -0.03241 -2.14424 +Wave Vector 7, CPU: -1.63513 3.18978, GPU: -1.63513 3.18978 +Wave Vector 8, CPU: 2.65375 -1.77740, GPU: 2.65375 -1.77740 +Wave Vector 9, CPU: 2.50195 -3.29274, GPU: 2.50195 -3.29274 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 1, Nthread: 128 +GPU Ewald: -29841.47485 +Ewald Summation (total energy) on the CPU took 0.00333 secs +Ewald Summation (total energy) on the GPU took 0.00006 secs +i: 0, j: 0, Ni: 100, Nj: 100, E: -135.60095 +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Printing: Component: 0 [ Box-4.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ SPCE ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +Work took 0.003303 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 20807.00982; Real: -142561.72577 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 18572.16906, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 2407444.34281 (2895491.77516 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 2376972.80395 (2858842.91538 kJ/mol) +HostEwald took 0.00337 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: -0.29464 0.84961, GPU: -0.29464 0.84961 +Wave Vector 5, CPU: -1.92483 -2.21364, GPU: -1.92483 -2.21364 +Wave Vector 6, CPU: -0.03241 -2.14424, GPU: -0.03241 -2.14424 +Wave Vector 7, CPU: -1.63513 3.18978, GPU: -1.63513 3.18978 +Wave Vector 8, CPU: 2.65375 -1.77740, GPU: 2.65375 -1.77740 +Wave Vector 9, CPU: 2.50195 -3.29274, GPU: 2.50195 -3.29274 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 1, Nthread: 128 +GPU Ewald: -29841.47485 +Ewald Summation (total energy) on the CPU took 0.00337 secs +Ewald Summation (total energy) on the GPU took 0.00007 secs +i: 0, j: 0, Ni: 100, Nj: 100, E: -135.60095 +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 20807.00982 (25025.09600 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -142561.72577 (-171462.44965 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -11899.36979 (-14311.66102 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -135.60095 (-163.09056 [K]) +Total Energy: -133789.68670 (-160912.10524 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 20807.00982 (25025.09600 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -142561.72577 (-171462.44965 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -11899.36979 (-14311.66102 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -135.60095 (-163.09056 [K]) +Total Energy: -133789.68670 (-160912.10524 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 20807.00982 (25025.09600 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -142561.72577 (-171462.44965 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -11899.36979 (-14311.66102 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -135.60095 (-163.09056 [K]) +Total Energy: -133789.68670 (-160912.10524 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** ENERGY DRIFT *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 0 times, offset: 0, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +System 0 +PseudoAtom Type: O_spce[0], #: 100 +PseudoAtom Type: H_spce[1], #: 200 +Total Program Size: 5578 MB +Resident Set Size: 116 MB +Shared Pages: 94 MB +Text (code): 0 MB +Data + Stack: 68 MB diff --git a/Examples/Reference_NIST_SPCE/Box-4/pseudo_atoms.def b/Examples/Reference_NIST_SPCE/Box-4/pseudo_atoms.def new file mode 100644 index 0000000..2a9a14e --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-4/pseudo_atoms.def @@ -0,0 +1,5 @@ +#number of pseudo atoms +2 +#type print as chem oxi mass charge pol +O_spce yes O Ow 0 16 -0.84760 0 +H_spce yes H Hw 0 1 0.42380 0 diff --git a/Examples/Reference_NIST_SPCE/Box-4/result b/Examples/Reference_NIST_SPCE/Box-4/result new file mode 100644 index 0000000..e9a1b64 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-4/result @@ -0,0 +1,442 @@ +/home/z/Desktop/gRASPA_fork/src_clean/nvc_main.xChecking if all inputs are defined +True path of exe is /home/z/Desktop/gRASPA_fork/src_clean/ +There are 1 simulations +running only one simulation +------------------PARSING FORCE FIELD MIXING RULES---------------- +O_spce lennard-jones 78.19743111 3.16555789 +H_spce lennard-jones 0.0 0.0 +------------------------------------------------------------------ +----- MIXED VDW PARAMETERS ----- +i: 0, ii: 0, jj: 0, Name_i: O_spce, Name_j: O_spce, ep: 65.0169212287, sig: 3.1655578900, shift: 0.0000000000 +i: 1, ii: 0, jj: 1, Name_i: O_spce, Name_j: H_spce, ep: 0.0000000000, sig: 1.5827789450, shift: 0.0000000000 +i: 3, ii: 1, jj: 1, Name_i: H_spce, Name_j: H_spce, ep: 0.0000000000, sig: 0.0000000000, shift: 0.0000000000 +----- END OF MIXED VDW PARAMETERS ----- +-------------PARSING PSEUDO ATOMS FILE------------- +Name: O_spce, 0.00000, 16.00000, -0.84760, 0.00000 +Name: H_spce, 0.00000, 1.00000, 0.42380, 0.00000 +--------------------------------------------------- +------------------GENERAL SIMULATION SETUP------------- +USE CONFIGURATION FROM RESTARTINITIAL FILE +Random Seed is 0 +Allocate space for adsorbate is 10240 +USE EWALD SUMMATION FOR CHARGE +Finished Checking Number of Components, There are 1 framework, 1 Adsorbates, 2 total Components +DONE Reading Model Info from simulation.input file +Setting Maximum Number of Steps for a Cycle, Max Step = 1 +------------------------------------------------------- +----- OVERWRITTING VDW PARAMETERS ----- +There are 0 overwritting entries, starting from line 6 +========================================== +====== Preparing Simulation box 0 ====== +========================================== +----------------FORCE FIELD OVERWRITTEN (TAIL CORRECTION) PARAMETERS---------------- +TypeI: 0, TypeJ: 0, FF.size: 2, Energy: -547.89946 +------------------------------------------------------------------------------------ +------------------------PARSING FRAMEWORK DATA------------------------ +Reading Framework 0, FrameworkName: Box-4 +Reading Framework 0, UnitCells: 1.00 1.00 1.00 +atom_site starts at line 30, and ends at 0 +label location: 0, xyz location: 2 3 4, charge: -1 +component 0, totalmass: 0.00000 +Finished Reading Atoms +NMol = 1, pos_size: 0, NMol in FrameworkDef: 1 +Framework Comp [0], size: 0, Molsize: 0, Allocate_size: 0, component mass: 0.000000 +------------------CIF FILE SUMMARY------------------ +CIF FILE IS: Box-4.cif +Number of Unit Cells: 1.00 1.00 1.00 +Box size: +36.00000 0.00000 0.00000 +0.00000 36.00000 0.00000 +18.00000 0.00000 31.17691 +NumberOfPseudoAtoms size: 0 +Overall Mass: 0.000000 +---------------------------------------------------- +Reading CIF File +The Simulation Box is NOT Cubic +----------------------END OF PARSING FRAMEWORK DATA---------------------- +----------------EWALD SUMMATION SETUP----------------- +termsScannedLined.size(): 4 +Using LAMMPS Setup for Ewald, need to specify both Alpha and number of kvectors in simulation.input file +ALpha is 0.28500, Prefactor: 138935.48350 +kmax: 7 7 7, ReciprocalCutOff: 1.99019 +------------------------------------------------------ +Writing Movies every 10000 MC step(s) or cycle(s) +Printing Loadings and energies every 10000 MC step(s) or cycle(s) +Only one Framework Component, No moves assigned +Parsing [1] Component +Component 0 starts at line number 41 +-------------- READING AdsorbateComponent 0 (SPCE) -------------- +Adsorbate Component is rigid +O_spce, type: 0, Acharge = -0.84760 +H_spce, type: 1, Acharge = 0.42380 +H_spce, type: 1, Acharge = 0.42380 +Bonds not implemented. Break +Atom [0]: Type [0], Name: O_spce, Mass: 16.000000, position: 0.00000 0.00000 0.00000 +Atom [1]: Type [1], Name: H_spce, Mass: 1.000000, position: 0.81649 0.00000 0.57736 +Atom [2]: Type [1], Name: H_spce, Mass: 1.000000, position: -0.81649 0.00000 0.57736 +Adsorbate Type[0], Name: O_spce, #: 1 +Adsorbate Type[1], Name: H_spce, #: 2 +current adsorbate mass is: 18.000000 +Ideal Chain Rosenbluth Weight: 1.00000 +================================================== +ACCUMULATED Probabilities: +Translation Probability: 0.25000 +Rotation Probability: 0.50000 +Special Rotation Probability: 0.50000 +Widom Probability: 0.50000 +Reinsertion Probability: 0.75000 +Identity Swap Probability: 0.75000 +CBCF Swap Probability: 0.75000 +Swap Probability: 1.00000 +Sum of Probabilities: 1.00000 +================================================== +Current processed 2 components +-------------- END OF READING Component 0 (SPCE) -------------- +Only one Framework Component, No moves assigned +================FUGACITY COEFFICIENT CALCULATION================ +Checking: Current Fugacity Coeff for 1 component: 1.00000 +Every Adsorbate Component has fugacity coefficient assigned, skip EOS calculation! +RASPA Restart: Now reading Component Info +Adsorbate Component 1, #: 100 +----------------- MEMORY ALLOCAION STATUS ----------------- +System allocate_sizes are: 0, 10240 +Component allocate_sizes are: 0, 10240 +Allocated Blocksum size: 16001 +Allocated 16001 doubles for Blocksums +------------------------------------------------------------ +------------------- SIMULATION BOX PARAMETERS ----------------- +Pressure: 0.00031 +Box Volume: 40405.28124 +Box Beta: 0.00401 +Box Temperature: 300.00000 +--------------------------------------------------------------- +======================== CALCULATING INITIAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 20807.00982; Real: -142561.72577 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 18572.16906, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 2407444.34281 (2895491.77516 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 2376972.80395 (2858842.91538 kJ/mol) +HostEwald took 0.00334 sec +DEBUG: comp: 0, IntraE: 0.00000, SelfE: 0.00000 +Component 1, Intra Exclusion Energy: -23769.72804 (-28588.42915 kJ/mol) +Component 1, Atom Self Exclusion Energy: 24074.44343 (28954.91775 kJ/mol) +DEBUG: comp: 1, IntraE: -23769.72804, SelfE: 24074.44343 +****** Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** +Allocated 4800 4800 4800 space for eikxyz +Wave Vector 0 is 0.00000 0.00000 +Wave Vector 1 is 0.00000 0.00000 +Wave Vector 2 is 0.00000 0.00000 +Wave Vector 3 is 0.00000 0.00000 +Wave Vector 4 is -0.29464 0.84961 +Wave Vector 5 is -1.92483 -2.21364 +Wave Vector 6 is -0.03241 -2.14424 +Wave Vector 7 is -1.63513 3.18978 +Wave Vector 8 is 2.65375 -1.77740 +Wave Vector 9 is 2.50195 -3.29274 +****** DONE Allocating Ewald WaveVectors (INITIAL STAGE ONLY) ****** + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: -0.29464 0.84961, GPU: -0.29464 0.84961 +Wave Vector 5, CPU: -1.92483 -2.21364, GPU: -1.92483 -2.21364 +Wave Vector 6, CPU: -0.03241 -2.14424, GPU: -0.03241 -2.14424 +Wave Vector 7, CPU: -1.63513 3.18978, GPU: -1.63513 3.18978 +Wave Vector 8, CPU: 2.65375 -1.77740, GPU: 2.65375 -1.77740 +Wave Vector 9, CPU: 2.50195 -3.29274, GPU: 2.50195 -3.29274 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 1, Nthread: 128 +GPU Ewald: -29841.47485 +Ewald Summation (total energy) on the CPU took 0.00334 secs +Ewald Summation (total energy) on the GPU took 0.00012 secs +i: 0, j: 0, Ni: 100, Nj: 100, E: -135.60095 +====================== DONE CALCULATING INITIAL STAGE ENERGY ====================== +Component 1, Need to create 0 full molecule +======================== CALCULATING CREATE_MOLECULE STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 20807.00982; Real: -142561.72577 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 18572.16906, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 2407444.34281 (2895491.77516 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 2376972.80395 (2858842.91538 kJ/mol) +HostEwald took 0.00319 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: -0.29464 0.84961, GPU: -0.29464 0.84961 +Wave Vector 5, CPU: -1.92483 -2.21364, GPU: -1.92483 -2.21364 +Wave Vector 6, CPU: -0.03241 -2.14424, GPU: -0.03241 -2.14424 +Wave Vector 7, CPU: -1.63513 3.18978, GPU: -1.63513 3.18978 +Wave Vector 8, CPU: 2.65375 -1.77740, GPU: 2.65375 -1.77740 +Wave Vector 9, CPU: 2.50195 -3.29274, GPU: 2.50195 -3.29274 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 1, Nthread: 128 +GPU Ewald: -29841.47485 +Ewald Summation (total energy) on the CPU took 0.00319 secs +Ewald Summation (total energy) on the GPU took 0.00007 secs +i: 0, j: 0, Ni: 100, Nj: 100, E: -135.60095 +====================== DONE CALCULATING CREATE_MOLECULE STAGE ENERGY ====================== +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Running Simulation Boxes in SERIAL, currently [0] box; pres: 0.00031, temp: 300.00000 +Number of Frameworks: 1 +Printing: Component: 0 [ Box-4.cif ], NumMol: 1, Molsize: 0 +Printing: Component: 1 [ SPCE ], NumMol: 100, Molsize: 3 +Component 0, Molsize: 0 +Component 1, Molsize: 3 +Work took 0.003203 seconds +====================================== +CHECKING FINAL ENERGY FOR SYSTEM [0] +====================================== +======================== CALCULATING FINAL STAGE ENERGY ======================== +****** Calculating VDW + Real Energy (CPU) ****** +Host-Host VDW: 0.00000; Real: 0.00000 +Host-Guest VDW: 0.00000; Real: 0.00000 +Guest-Guest VDW: 20807.00982; Real: -142561.72577 +****** Calculating Ewald Energy (CPU) ****** +Guest-Guest Fourier: 18572.16906, Host-Host Fourier: 0.00000, Framework-Guest Fourier: 0.00000 +Component: 0, SelfAtomE: 0.00000 (0.00000 kJ/mol) +Component: 1, SelfAtomE: 2407444.34281 (2895491.77516 kJ/mol) +Component: 0, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol) +Component: 1, Intra-Molecular ExclusionE: 2376972.80395 (2858842.91538 kJ/mol) +HostEwald took 0.00323 sec + ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** +Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 2, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 3, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000 +Wave Vector 4, CPU: -0.29464 0.84961, GPU: -0.29464 0.84961 +Wave Vector 5, CPU: -1.92483 -2.21364, GPU: -1.92483 -2.21364 +Wave Vector 6, CPU: -0.03241 -2.14424, GPU: -0.03241 -2.14424 +Wave Vector 7, CPU: -1.63513 3.18978, GPU: -1.63513 3.18978 +Wave Vector 8, CPU: 2.65375 -1.77740, GPU: 2.65375 -1.77740 +Wave Vector 9, CPU: 2.50195 -3.29274, GPU: 2.50195 -3.29274 + ****** CHECKING Framework WaveVectors Stored on CPU ****** +Framework Wave Vector 0, real: 0.00000 imag: 0.00000 +Framework Wave Vector 1, real: 0.00000 imag: 0.00000 +Framework Wave Vector 2, real: 0.00000 imag: 0.00000 +Framework Wave Vector 3, real: 0.00000 imag: 0.00000 +Framework Wave Vector 4, real: 0.00000 imag: 0.00000 +Framework Wave Vector 5, real: 0.00000 imag: 0.00000 +Framework Wave Vector 6, real: 0.00000 imag: 0.00000 +Framework Wave Vector 7, real: 0.00000 imag: 0.00000 +Framework Wave Vector 8, real: 0.00000 imag: 0.00000 +Framework Wave Vector 9, real: 0.00000 imag: 0.00000 +Component 1, Nblock: 1, Nthread: 128 +GPU Ewald: -29841.47485 +Ewald Summation (total energy) on the CPU took 0.00323 secs +Ewald Summation (total energy) on the GPU took 0.00007 secs +i: 0, j: 0, Ni: 100, Nj: 100, E: -135.60095 +====================== DONE CALCULATING FINAL STAGE ENERGY ====================== +====================================== +======================== ENERGY SUMMARY (Simulation 0) ========================= + *** INITIAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 20807.00982 (25025.09600 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -142561.72577 (-171462.44965 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -11899.36979 (-14311.66102 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -135.60095 (-163.09056 [K]) +Total Energy: -133789.68670 (-160912.10524 [K]) +======================================================================== + *** CREATE MOLECULE STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 20807.00982 (25025.09600 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -142561.72577 (-171462.44965 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -11899.36979 (-14311.66102 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -135.60095 (-163.09056 [K]) +Total Energy: -133789.68670 (-160912.10524 [K]) +======================================================================== + *** RUNNING DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (CREATE MOLECULE - INITIAL) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** FINAL STAGE *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 20807.00982 (25025.09600 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: -142561.72577 (-171462.44965 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: -11899.36979 (-14311.66102 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: -135.60095 (-163.09056 [K]) +Total Energy: -133789.68670 (-160912.10524 [K]) +======================================================================== + *** RUNNING DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** CHECK DELTA_E (FINAL - CREATE MOLECULE) *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** ENERGY DRIFT *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) ========================= + *** PRODUCTION PHASE AVERAGE ENERGY *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== + *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** +======================================================================== +VDW [Host-Host]: 0.00000 (0.00000 [K]) +VDW [Host-Guest]: 0.00000 (0.00000 [K]) +VDW [Guest-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Host]: 0.00000 (0.00000 [K]) +Real Coulomb [Host-Guest]: 0.00000 (0.00000 [K]) +Real Coulomb [Guest-Guest]: 0.00000 (0.00000 [K]) +Ewald [Host-Host]: 0.00000 (0.00000 [K]) +Ewald [Host-Guest]: 0.00000 (0.00000 [K]) +Ewald [Guest-Guest]: 0.00000 (0.00000 [K]) +DNN Energy: 0.00000 (0.00000 [K]) +Tail Correction Energy: 0.00000 (0.00000 [K]) +Total Energy: 0.00000 (0.00000 [K]) +======================================================================== +================================================================================ +DNN Rejection Summary: +Translation+Rotation: 0 +Reinsertion: 0 +Insertion: 0 +Deletion: 0 +SingleSwap: 0 +DNN Drift Summary: +Translation+Rotation: 0.00000 +Reinsertion: 0.00000 +Insertion: 0.00000 +Deletion: 0.00000 +SingleSwap: 0.00000 +Random Numbers Regenerated 0 times, offset: 0, randomsize: 333334 +DNN Feature Preparation Time: 0.00000, DNN Prediction Time: 0.00000 +DNN GPU Time: 0.00000, DNN Sort Time: 0.00000, std::sort Time: 0.00000, Featurization Time: 0.00000 +System 0 +PseudoAtom Type: O_spce[0], #: 100 +PseudoAtom Type: H_spce[1], #: 200 +Total Program Size: 5578 MB +Resident Set Size: 116 MB +Shared Pages: 94 MB +Text (code): 0 MB +Data + Stack: 68 MB diff --git a/Examples/Reference_NIST_SPCE/Box-4/simulation.input b/Examples/Reference_NIST_SPCE/Box-4/simulation.input new file mode 100644 index 0000000..548a4a8 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/Box-4/simulation.input @@ -0,0 +1,54 @@ +NumberOfInitializationCycles 0 +NumberOfEquilibrationCycles 0 +NumberOfProductionCycles 0 + +UseMaxStep yes +MaxStepPerCycle 1 + +UseChargesFromCIFFile no + +RestartFile yes +RandomSeed 0 + +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 + +NumberOfBlocks 1 +AdsorbateAllocateSpace 10240 +NumberOfSimulations 1 +SingleSimulation yes + +DifferentFrameworks yes +InputFileType cif +FrameworkName Box-4 +UnitCells 0 1 1 1 + +ChargeMethod Ewald +Temperature 300 +Pressure 5100 + +MoviesEvery 10000 +PrintEvery 10000 + +OverlapCriteria 1e5 +CutOffVDW 10.0 +CutOffCoulomb 10.0 +EwaldPrecision 1e-6 + +Ewald_UseLAMMPS_Setup yes + Ewald_Alpha 0.2850 + Ewald_kvectors 7 7 7 + +Component 0 MoleculeName SPCE + IdealGasRosenbluthWeight 1.0 + FugacityCoefficient 1.0 + TranslationProbability 1.0 + RotationProbability 1.0 + ReinsertionProbability 1.0 + SwapProbability 1.0 + RunTMMC no + UseBiasOnMacrostate yes + TMMCMin 0 + TMMCMax 10 + UpdateTMMCEvery 2000 + CreateNumberOfMolecules 0 diff --git a/Examples/Reference_NIST_SPCE/readme.md b/Examples/Reference_NIST_SPCE/readme.md new file mode 100644 index 0000000..770e5eb --- /dev/null +++ b/Examples/Reference_NIST_SPCE/readme.md @@ -0,0 +1,5 @@ +# NIST reference calculation +* Comparing gRASPA energies to NIST reference calculation +* SPC/E water in triclinic boxes +* Read more about this [here](https://www.nist.gov/mml/csd/chemical-informatics-group/spce-water-reference-calculations-non-cuboid-cell-10a-cutoff) +* Results can be seen in Box-1/result, for example. diff --git a/Examples/run_designated_folders.py b/Examples/run_designated_folders.py index 6526621..1f16438 100644 --- a/Examples/run_designated_folders.py +++ b/Examples/run_designated_folders.py @@ -1,10 +1,14 @@ import os -homedir=os.getcwd() + '/' +homedir=os.getcwd() +repodir=os.path.dirname(homedir) basics = ['CO2-MFI', 'Methane-TMMC', 'Bae-Mixture', 'NU2000-pX-LinkerRotations', 'Tail-Correction'] +ref_calc = ['Reference_NIST_SPCE/Box-1/', 'Reference_NIST_SPCE/Box-2/', 'Reference_NIST_SPCE/Box-3/', 'Reference_NIST_SPCE/Box-4/'] +sims = [] +sims.extend(basics); sims.extend(ref_calc) #basics = ['NU2000-pX-LinkerRotations', 'Tail-Correction', 'CO2-MFI', 'Methane-TMMC', 'Bae-Mixture'] -for direct in basics: +for direct in sims: os.chdir(f"{direct}") - os.system(f"../../src_clean/nvc_main.x > output.txt") + os.system(f"{repodir}/src_clean/nvc_main.x > output.txt") os.system("rm -r AllData FirstBead Lambda Movies Restart TMMC") os.chdir(f"{homedir}") - print(f"Basics Simulation {direct} has finished.\n") + print(f"Simulation {direct} has finished.\n") From 2d8365bb3e8153b6d631fc127ae8b4424b945efc Mon Sep 17 00:00:00 2001 From: Zhaoli2042 Date: Wed, 24 Jul 2024 16:56:07 -0400 Subject: [PATCH 4/4] small fix to satisfy pytest... --- Examples/Reference_NIST_SPCE/simulation.input | 54 +++++++++++++++++++ 1 file changed, 54 insertions(+) create mode 100644 Examples/Reference_NIST_SPCE/simulation.input diff --git a/Examples/Reference_NIST_SPCE/simulation.input b/Examples/Reference_NIST_SPCE/simulation.input new file mode 100644 index 0000000..d57ee44 --- /dev/null +++ b/Examples/Reference_NIST_SPCE/simulation.input @@ -0,0 +1,54 @@ +NumberOfInitializationCycles 0 +NumberOfEquilibrationCycles 0 +NumberOfProductionCycles 0 + +UseMaxStep yes +MaxStepPerCycle 1 + +UseChargesFromCIFFile no + +RestartFile yes +RandomSeed 0 + +NumberOfTrialPositions 10 +NumberOfTrialOrientations 10 + +NumberOfBlocks 1 +AdsorbateAllocateSpace 10240 +NumberOfSimulations 1 +SingleSimulation yes + +DifferentFrameworks yes +InputFileType cif +FrameworkName Box-X +UnitCells 0 1 1 1 + +ChargeMethod Ewald +Temperature 300 +Pressure 5100 + +MoviesEvery 10000 +PrintEvery 10000 + +OverlapCriteria 1e5 +CutOffVDW 10.0 +CutOffCoulomb 10.0 +EwaldPrecision 1e-6 + +Ewald_UseLAMMPS_Setup yes + Ewald_Alpha 0.2850 + Ewald_kvectors 7 7 7 + +Component 0 MoleculeName SPCE + IdealGasRosenbluthWeight 1.0 + FugacityCoefficient 1.0 + TranslationProbability 1.0 + RotationProbability 1.0 + ReinsertionProbability 1.0 + SwapProbability 1.0 + RunTMMC no + UseBiasOnMacrostate yes + TMMCMin 0 + TMMCMax 10 + UpdateTMMCEvery 2000 + CreateNumberOfMolecules 0