Merge pull request #32 from Zhaoli2042/main

mps results update (with rtx 4090 gpu)
snurr-group · Jul 10, 2024 · afe3f6f · afe3f6f
2 parents cb4e601 + e0ab197
commit afe3f6f
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diff --git a/Examples/MPS/0/AllData/System_0/Component_0.data b/Examples/MPS/0/AllData/System_0/Component_0.data
diff --git a/Examples/MPS/0/AllData/System_0/Component_1.data b/Examples/MPS/0/AllData/System_0/Component_1.data
@@ -0,0 +1,37 @@
+x y z charge scale scaleCoul Type
+ 0 0 24.2978  34.9368  3.87328 -0.3256 1 1 17
+ 0 1 24.8094  34.818  4.90754 0.6512 1 1 16
+ 0 2 25.3211  34.6993  5.94179 -0.3256 1 1 17
+ 1 0 1.04894  17.9249  6.37879 -0.3256 1 1 17
+ 1 1 1.49345  17.0734  5.7285 0.6512 1 1 16
+ 1 2 1.93796  16.2218  5.07822 -0.3256 1 1 17
+ 2 0 39.704  29.4622  20.2704 -0.3256 1 1 17
+ 2 1 39.4125  28.3529  20.0962 0.6512 1 1 16
+ 2 2 39.1211  27.2437  19.922 -0.3256 1 1 17
+ 3 0 14.1947  4.92343  20.5497 -0.3256 1 1 17
+ 3 1 14.6322  4.73824  21.6079 0.6512 1 1 16
+ 3 2 15.0697  4.55305  22.6661 -0.3256 1 1 17
+ 4 0 18.5445  5.8881  8.73969 -0.3256 1 1 17
+ 4 1 19.5109  6.25986  8.21672 0.6512 1 1 16
+ 4 2 20.4773  6.63161  7.69374 -0.3256 1 1 17
+ 5 0 3.97111  24.9369  12.9693 -0.3256 1 1 17
+ 5 1 4.44197  25.061  11.9164 0.6512 1 1 16
+ 5 2 4.91283  25.185  10.8636 -0.3256 1 1 17
+ 6 0 30.1092  7.60957  13.8911 -0.3256 1 1 17
+ 6 1 30.0405  8.61004  13.3081 0.6512 1 1 16
+ 6 2 29.9719  9.61051  12.7251 -0.3256 1 1 17
+ 7 0 15.7247  35.9003  14.5953 -0.3256 1 1 17
+ 7 1 15.2545  35.1666  15.3609 0.6512 1 1 16
+ 7 2 14.7843  34.433  16.1266 -0.3256 1 1 17
+ 8 0 19.51  20.2134  7.06106 -0.3256 1 1 17
+ 8 1 20.136  20.4561  6.11511 0.6512 1 1 16
+ 8 2 20.762  20.6989  5.16917 -0.3256 1 1 17
+ 9 0 0.399652  6.06534  22.6815 -0.3256 1 1 17
+ 9 1 1.32108  5.66187  23.2592 0.6512 1 1 16
+ 9 2 2.24251  5.2584  23.8369 -0.3256 1 1 17
+ 10 0 10.8989  25.8577  9.18253 -0.3256 1 1 17
+ 10 1 10.9041  25.6222  10.3184 0.6512 1 1 16
+ 10 2 10.9092  25.3868  11.4542 -0.3256 1 1 17
+ 11 0 1.32006  28.4681  6.20347 -0.3256 1 1 17
+ 11 1 0.955438  27.4681  6.66453 0.6512 1 1 16
+ 11 2 0.59082  26.468  7.12558 -0.3256 1 1 17
diff --git a/Examples/MPS/0/FirstBead/Energy.data b/Examples/MPS/0/FirstBead/Energy.data
@@ -0,0 +1 @@
+PosA PosB TypeA TypeB E
diff --git a/Examples/MPS/0/Movies/System_0/result_99999.data b/Examples/MPS/0/Movies/System_0/result_99999.data
diff --git a/Examples/MPS/0/Restart/System_0/previous_restartfile b/Examples/MPS/0/Restart/System_0/previous_restartfile
@@ -0,0 +1,257 @@
+Cell info:
+========================================================================
+number-of-unit-cells: 1 1 1
+unit-cell-vector-a: 40.044 0 0
+unit-cell-vector-b: 2.43692e-15 39.798 0
+unit-cell-vector-c: 1.63894e-15 1.63894e-15 26.766
+
+cell-vector-a: 40.044 0 0
+cell-vector-b: 2.43692e-15 39.798 0
+cell-vector-c: 1.63894e-15 1.63894e-15 26.766
+
+cell-lengths: 40.044 39.798 26.766 
+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 12, Cations 0)
+========================================================================
+Components 0 (CO2) 
+
+Maximum-translation-change component 0: 0.541654 0.538326 0.362049
+Maximum-translation-in-plane-change component 0: 0.000000,0.000000,0.000000
+Maximum-rotation-change component 0: 0.429094 0.429094 0.429094
+
+Reactions: 0
+
+Component: 0   Adsorbate 12 molecules of CO2
+------------------------------------------------------------------------
+Adsorbate-atom-position: 0 0 24.2977646699477  34.9368294640463  3.87327852550704
+Adsorbate-atom-position: 0 1 24.8094330862206  34.8180483087152  4.90753500671808
+Adsorbate-atom-position: 0 2 25.3211015024934  34.699267153384  5.94179148792907
+Adsorbate-atom-position: 1 0 1.04894329003796  17.9249158335667  6.37878580447967
+Adsorbate-atom-position: 1 1 1.49345185023413  17.0733606943152  5.72850433870757
+Adsorbate-atom-position: 1 2 1.93796041043029  16.2218055550636  5.07822287293557
+Adsorbate-atom-position: 2 0 39.7039610109255  29.4621536920621  20.270373306581
+Adsorbate-atom-position: 2 1 39.4125488251652  28.3529486368755  20.0961806444536
+Adsorbate-atom-position: 2 2 39.1211366394049  27.243743581689  19.9219879823263
+Adsorbate-atom-position: 3 0 14.1946781199078  4.92342752807985  20.5496676785706
+Adsorbate-atom-position: 3 1 14.6322133224665  4.73823865005872  21.6079058492955
+Adsorbate-atom-position: 3 2 15.069748525025  4.55304977203755  22.6661440200204
+Adsorbate-atom-position: 4 0 18.5445349190275  5.88810039393422  8.73968713675052
+Adsorbate-atom-position: 4 1 19.5109193382068  6.25985521801982  8.21671533527693
+Adsorbate-atom-position: 4 2 20.4773037573861  6.63161004210537  7.69374353380327
+Adsorbate-atom-position: 5 0 3.97111367695888  24.9368620923074  12.9692952705983
+Adsorbate-atom-position: 5 1 4.44197432060251  25.0609555944598  11.9164462515119
+Adsorbate-atom-position: 5 2 4.91283496424607  25.1850490966122  10.8635972324256
+Adsorbate-atom-position: 6 0 30.1092221061314  7.60956864470875  13.8911325610667
+Adsorbate-atom-position: 6 1 30.0405366375605  8.61004128298573  13.3080915621084
+Adsorbate-atom-position: 6 2 29.9718511689896  9.61051392126263  12.72505056315
+Adsorbate-atom-position: 7 0 15.7247014801208  35.9002740222477  14.595261094803
+Adsorbate-atom-position: 7 1 15.2544873820532  35.1666163703757  15.3609275703836
+Adsorbate-atom-position: 7 2 14.7842732839857  34.4329587185037  16.1265940459643
+Adsorbate-atom-position: 8 0 19.5100082403155  20.2134013102439  7.06106189360826
+Adsorbate-atom-position: 8 1 20.1359973462158  20.4561378601499  6.11511442855857
+Adsorbate-atom-position: 8 2 20.7619864521159  20.698874410056  5.16916696350887
+Adsorbate-atom-position: 9 0 0.399651523999708  6.06533618308293  22.6814513594087
+Adsorbate-atom-position: 9 1 1.32108144654515  5.66186692668808  23.2591878538264
+Adsorbate-atom-position: 9 2 2.24251136909059  5.25839767029321  23.836924348244
+Adsorbate-atom-position: 10 0 10.8989012125167  25.85771773379  9.18253253940611
+Adsorbate-atom-position: 10 1 10.9040630153149  25.6222386068843  10.3183683270901
+Adsorbate-atom-position: 10 2 10.9092248181131  25.3867594799786  11.454204114774
+Adsorbate-atom-position: 11 0 1.32005565460215  28.4681194176572  6.20347279970882
+Adsorbate-atom-position: 11 1 0.955437751607855  27.4680780514356  6.66452708139562
+Adsorbate-atom-position: 11 2 0.590819848613624  26.4680366852141  7.12558136308248
+Adsorbate-atom-velocity: 0 0 0  0  0
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+Adsorbate-atom-velocity: 1 1 0  0  0
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+Adsorbate-atom-velocity: 6 0 0  0  0
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+Adsorbate-atom-force: 0 0 0  0  0
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+Adsorbate-atom-force: 11 0 0  0  0
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+Adsorbate-atom-charge: 0 0 -0.3256
+Adsorbate-atom-charge: 0 1 0.6512
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+Adsorbate-atom-scaling: 0 0 1
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+Adsorbate-atom-scaling: 0 2 1
+Adsorbate-atom-scaling: 1 0 1
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+Adsorbate-atom-scaling: 2 0 1
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+Adsorbate-atom-scaling: 3 0 1
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+Adsorbate-atom-scaling: 3 2 1
+Adsorbate-atom-scaling: 4 0 1
+Adsorbate-atom-scaling: 4 1 1
+Adsorbate-atom-scaling: 4 2 1
+Adsorbate-atom-scaling: 5 0 1
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+Adsorbate-atom-scaling: 6 0 1
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+Adsorbate-atom-scaling: 11 0 1
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+Adsorbate-atom-scaling: 11 2 1
+Adsorbate-atom-fixed: 0 0 0 0 0
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