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Fix test regression caused by 8bbf915. QMCPACK#4383 missed updating a…
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…cforce tests.
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@ye-luo
ye-luo committed Jul 11, 2024
1 parent 0e235a5 commit 21fb89f
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30 changes: 15 additions & 15 deletions tests/estimator/acforce/check_forces.py
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Original file line number Diff line number Diff line change
Expand Up @@ -56,27 +56,27 @@
"ACForce_Ewfgrad_1_2" : 31,
"ACForce_wfgrad_1_2" : 32 }

reference_vals = { "LocalEnergy" : -1.5586292800e+01,
"LocalPotential" : -2.8321193825e+01,
reference_vals = { "LocalEnergy" : -1.5586712248e+01,
"LocalPotential" : -2.8321613273e+01,
"Kinetic" : 1.2734901025e+01,
"NonLocalECP" : 1.8497959759e+00,
"ACForce_0_0" : 4.9434111234e-01,
"ACForce_Ewfgrad_0_0" : -4.2095283359e+00,
"NonLocalECP" : 1.8493765281e+00,
"ACForce_0_0" : 4.9376340185e-01,
"ACForce_Ewfgrad_0_0" : -4.2101117647e+00,
"ACForce_wfgrad_0_0" : 3.0004600095e-01,
"ACForce_0_1" : 3.5819786542e-01,
"ACForce_Ewfgrad_0_1" : 2.3852191199e+00,
"ACForce_0_1" : 3.5860558777e-01,
"ACForce_Ewfgrad_0_1" : 2.3849276626e+00,
"ACForce_wfgrad_0_1" : -1.8114010291e-01,
"ACForce_0_2" : 5.2292922210e+00,
"ACForce_Ewfgrad_0_2" : 2.4541551533e+01,
"ACForce_0_2" : 5.2288476311e+00,
"ACForce_Ewfgrad_0_2" : 2.4542220430e+01,
"ACForce_wfgrad_0_2" : -1.5614748618e+00,
"ACForce_1_0" : 1.1896691601e+00,
"ACForce_Ewfgrad_1_0" : -8.1704406106e+00,
"ACForce_1_0" : 1.1912085227e+00,
"ACForce_Ewfgrad_1_0" : -8.1699621441e+00,
"ACForce_wfgrad_1_0" : 3.3676305176e-01,
"ACForce_1_1" : 4.7617264236e+00,
"ACForce_Ewfgrad_1_1" : -1.7346902278e+01,
"ACForce_1_1" : 4.7645447170e+00,
"ACForce_Ewfgrad_1_1" : -1.7347544391e+01,
"ACForce_wfgrad_1_1" : 8.3752812817e-01,
"ACForce_1_2" : -4.1298777683e-02,
"ACForce_Ewfgrad_1_2" : -4.6648162310e+01,
"ACForce_1_2" : -4.1953731361e-02,
"ACForce_Ewfgrad_1_2" : -4.6649081780e+01,
"ACForce_wfgrad_1_2" : 2.6949237554e+00,
}

Expand Down
159 changes: 87 additions & 72 deletions tests/estimator/acforce/qmc-ref/vmc.fast.out
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Original file line number Diff line number Diff line change
@@ -1,18 +1,18 @@
Input file(s): vmc.fast.in.xml

=====================================================
QMCPACK 3.14.9
QMCPACK 3.15.9

(c) Copyright 2003- QMCPACK developers

Please cite:
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
https://doi.org/10.1088/1361-648X/aab9c3

Git branch: fast_force_switch
Last git commit: f1c13c8554c868d9c092e27bb5dc9b3f8fea4189-dirty
Last git commit date: Thu Sep 22 11:57:56 2022 -0600
Last git commit subject: Clang format
Git branch: HEAD
Last git commit: 8bbf91508111f152ff0a22353ca5ce0b71bacc7b-dirty
Last git commit date: Tue Jan 3 17:00:26 2023 -0500
Last git commit subject: Fix cth
=====================================================
Global options

Expand All @@ -21,7 +21,7 @@
MPI group ID = 0
Number of ranks in group = 1
MPI ranks per node = 1
OMP 1st level threads = 1
OMP 1st level threads = 16
OMP nested threading disabled or only 1 thread on the 2nd level

Precision used in this calculation, see definitions in the manual:
Expand All @@ -34,22 +34,22 @@
=================================================
--- Memory usage report : when QMCPACK starts ---
=================================================
Available memory on node 0, free + buffers : 2600209 MiB
Memory footprint by rank 0 on node 0 : 13 MiB
Available memory on node 0, free + buffers : 91620 MiB
Memory footprint by rank 0 on node 0 : 26 MiB
=================================================

Input XML = vmc.fast.in.xml

Project = vmc.fast
date = 2022-09-23 10:37:55 MDT
host = cee-compute007
Project = vmc
date = 2024-07-10 23:00:39 CDT
host = bora


Random Number
-------------
Offset for the random number seeds from input file (mod 1024): 1

Range of prime numbers to use as seeds over processors and threads = 5-7
Range of prime numbers to use as seeds over processors and threads = 5-67


Lattice
Expand Down Expand Up @@ -171,16 +171,16 @@ Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).

Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
uu_0 (3.376320e-01,0.000000e+00) 1 1 ON 0
uu_1 (1.624732e-01,0.000000e+00) 1 1 ON 1
uu_2 (4.351991e-02,0.000000e+00) 1 1 ON 2
uu_3 (-4.035807e-02,0.000000e+00) 1 1 ON 3
uu_4 (-9.603443e-02,0.000000e+00) 1 1 ON 4
uu_5 (-1.304825e-01,0.000000e+00) 1 1 ON 5
uu_6 (-1.519115e-01,0.000000e+00) 1 1 ON 6
uu_7 (-1.581844e-01,0.000000e+00) 1 1 ON 7
uu_8 (-1.434888e-01,0.000000e+00) 1 1 ON 8
uu_9 (-8.433161e-02,0.000000e+00) 1 1 ON 9
uu_0 3.376320e-01 1 1 ON 0
uu_1 1.624732e-01 1 1 ON 1
uu_2 4.351991e-02 1 1 ON 2
uu_3 -4.035807e-02 1 1 ON 3
uu_4 -9.603443e-02 1 1 ON 4
uu_5 -1.304825e-01 1 1 ON 5
uu_6 -1.519115e-01 1 1 ON 6
uu_7 -1.581844e-01 1 1 ON 7
uu_8 -1.434888e-01 1 1 ON 8
uu_9 -8.433161e-02 1 1 ON 9

Radial function for species: u - d
Number of parameters: 10
Expand All @@ -189,16 +189,16 @@ Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).

Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
ud_0 (5.214319e-01,0.000000e+00) 1 1 ON 0
ud_1 (2.176056e-01,0.000000e+00) 1 1 ON 1
ud_2 (5.294951e-02,0.000000e+00) 1 1 ON 2
ud_3 (-5.134927e-02,0.000000e+00) 1 1 ON 3
ud_4 (-1.203809e-01,0.000000e+00) 1 1 ON 4
ud_5 (-1.636808e-01,0.000000e+00) 1 1 ON 5
ud_6 (-1.874756e-01,0.000000e+00) 1 1 ON 6
ud_7 (-1.933985e-01,0.000000e+00) 1 1 ON 7
ud_8 (-1.696532e-01,0.000000e+00) 1 1 ON 8
ud_9 (-1.025787e-01,0.000000e+00) 1 1 ON 9
ud_0 5.214319e-01 1 1 ON 0
ud_1 2.176056e-01 1 1 ON 1
ud_2 5.294951e-02 1 1 ON 2
ud_3 -5.134927e-02 1 1 ON 3
ud_4 -1.203809e-01 1 1 ON 4
ud_5 -1.636808e-01 1 1 ON 5
ud_6 -1.874756e-01 1 1 ON 6
ud_7 -1.933985e-01 1 1 ON 7
ud_8 -1.696532e-01 1 1 ON 8
ud_9 -1.025787e-01 1 1 ON 9


Jastrow
Expand All @@ -212,16 +212,16 @@ Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).

Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
eC_0 (-6.838408e-01,0.000000e+00) 1 1 ON 0
eC_1 (-5.121351e-01,0.000000e+00) 1 1 ON 1
eC_2 (-2.169132e-01,0.000000e+00) 1 1 ON 2
eC_3 (2.112267e-02,0.000000e+00) 1 1 ON 3
eC_4 (1.632960e-01,0.000000e+00) 1 1 ON 4
eC_5 (2.996529e-01,0.000000e+00) 1 1 ON 5
eC_6 (3.618872e-01,0.000000e+00) 1 1 ON 6
eC_7 (3.632020e-01,0.000000e+00) 1 1 ON 7
eC_8 (1.806446e-01,0.000000e+00) 1 1 ON 8
eC_9 (2.469864e-02,0.000000e+00) 1 1 ON 9
eC_0 -6.838408e-01 1 1 ON 0
eC_1 -5.121351e-01 1 1 ON 1
eC_2 -2.169132e-01 1 1 ON 2
eC_3 2.112267e-02 1 1 ON 3
eC_4 1.632960e-01 1 1 ON 4
eC_5 2.996529e-01 1 1 ON 5
eC_6 3.618872e-01 1 1 ON 6
eC_7 3.632020e-01 1 1 ON 7
eC_8 1.806446e-01 1 1 ON 8
eC_9 2.469864e-02 1 1 ON 9

Radial function for element: N - e
Number of parameters: 10
Expand All @@ -230,16 +230,16 @@ Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).

Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
eN_0 (-1.130653e+00,0.000000e+00) 1 1 ON 0
eN_1 (-8.410557e-01,0.000000e+00) 1 1 ON 1
eN_2 (-3.885257e-01,0.000000e+00) 1 1 ON 2
eN_3 (-2.958499e-02,0.000000e+00) 1 1 ON 3
eN_4 (1.927348e-01,0.000000e+00) 1 1 ON 4
eN_5 (3.788962e-01,0.000000e+00) 1 1 ON 5
eN_6 (5.181950e-01,0.000000e+00) 1 1 ON 6
eN_7 (6.060955e-01,0.000000e+00) 1 1 ON 7
eN_8 (4.846685e-01,0.000000e+00) 1 1 ON 8
eN_9 (1.689172e-01,0.000000e+00) 1 1 ON 9
eN_0 -1.130653e+00 1 1 ON 0
eN_1 -8.410557e-01 1 1 ON 1
eN_2 -3.885257e-01 1 1 ON 2
eN_3 -2.958499e-02 1 1 ON 3
eN_4 1.927348e-01 1 1 ON 4
eN_5 3.788962e-01 1 1 ON 5
eN_6 5.181950e-01 1 1 ON 6
eN_7 6.060955e-01 1 1 ON 7
eN_8 4.846685e-01 1 1 ON 8
eN_9 1.689172e-01 1 1 ON 9

Adding psi0 TrialWaveFunction to the pool

Expand Down Expand Up @@ -341,6 +341,7 @@ WARNING Nrule was not determined from qmcpack input or pseudopotential file. Set
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
HamFac forceBase mode acforce
Adding Assaraf-Caffarel total force.
ACForce is using the fast force algorithm
ACForce is not using space warp
QMCHamiltonian::addOperator ac to auxH
QMCHamiltonian::addOperatorType added type Force named ac
Expand All @@ -350,7 +351,7 @@ QMCHamiltonian::addOperatorType added type Force named ac
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
ParticleSetPool::randomize 0 ParticleSets.
Initialization Execution time = 0.133 secs
Initialization Execution time = 0.06805 secs
=========================================================
Summary of QMC systems
=========================================================
Expand Down Expand Up @@ -402,12 +403,12 @@ ParticleSetPool has:

=========================================================
Start VMC
File Root vmc.fast.s000 append = no
File Root vmc.s000 append = no
=========================================================
Resetting walkers
Adding 1 walkers to 0 existing sets
Total number of walkers: 1.0000000000e+00
Total weight: 1.0000000000e+00
Adding 16 walkers to 0 existing sets
Total number of walkers: 1.6000000000e+01
Total weight: 1.6000000000e+01
Resetting Properties of the walkers 1 x 38

<vmc function="put">
Expand All @@ -418,7 +419,7 @@ Resetting walkers
substeps = 5
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 1
walkers/mpi = 16

stepsbetweensamples = 6
<parameter name="blocks">5</parameter>
Expand Down Expand Up @@ -447,47 +448,61 @@ Resetting walkers
<parameter name="timestep">5.0000000000e-01</parameter>
<parameter name="use_drift">yes</parameter>
<parameter name="usedrift">yes</parameter>
<parameter name="walkers">1</parameter>
<parameter name="walkers">16</parameter>
<parameter name="warmup_steps">10</parameter>
<parameter name="warmupsteps">10</parameter>
DumpConfig==true Configurations are dumped to config.h5 with a period of 5 blocks
Walker Samples are dumped every 6 steps.
</vmc>
Set drift_modifier UNR parameter a = 1.0000000000e+00
Adding a default LocalEnergyEstimator for the MainEstimator
Initial partition of walkers 0 1
CloneManager::makeClones makes 16 clones for W/Psi/H.
Cloning methods for both Psi and H are used
=========================================================
--- Memory usage report : Memory Usage before cloning ---
=========================================================
Available memory on node 0, free + buffers : 91615 MiB
Memory footprint by rank 0 on node 0 : 35 MiB
=========================================================
========================================================
--- Memory usage report : Memory Usage after cloning ---
========================================================
Available memory on node 0, free + buffers : 91609 MiB
Memory footprint by rank 0 on node 0 : 43 MiB
========================================================
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16

Using Particle by Particle moves
Walker moves with drift
Total Sample Size =0
Walker distribution on root = 0 1
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
Using Locality Approximation
========================================================================
--- Memory usage report : Memory Usage after the buffer registration ---
========================================================================
Available memory on node 0, free + buffers : 2600196 MiB
Memory footprint by rank 0 on node 0 : 26 MiB
Available memory on node 0, free + buffers : 91607 MiB
Memory footprint by rank 0 on node 0 : 47 MiB
========================================================================
Anonymous Buffer size per walker : 21632 Bytes.
Anonymous Buffer size per walker : 20192 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.5
reference energy = -15.3393
reference variance = 0.0830525
reference energy = -15.3675
reference variance = 0.532558
====================================================
QMC Execution time = 2.0937e-01 secs
Total Execution time = 2.1131e-01 secs
QMC Execution time = 5.5080e-02 secs
Total Execution time = 5.5870e-02 secs

=========================================================
A new xml input file : vmc.fast.s000.cont.xml
A new xml input file : vmc.s000.cont.xml

Use --enable-timers=<value> command line option to increase or decrease level of timing information
Stack timer profile
Timer Inclusive_time Exclusive_time Calls Time_per_call
Total 0.3444 0.0001 1 0.344390331
Startup 0.1331 0.1331 1 0.133069978
VMC 0.2112 0.2112 1 0.211201571
Total 0.1240 0.0000 1 0.124042310
Startup 0.0682 0.0682 1 0.068164756
VMC 0.0558 0.0558 1 0.055833768

QMCPACK execution completed successfully
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