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Merge pull request #179 from rcclay/rmc_test_and_tweak 

Add ctests for RMC.  Also eliminate multithread chatter from RMCUpdate
This commit is contained in:
Paul R. C. Kent 2017-04-07 17:55:53 -04:00 committed by GitHub
parent 710f558683 cdd68c9a77
commit ff8ab23855
7 changed files with 264 additions and 11 deletions
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4
CMake/macros.cmake
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@ -286,8 +286,8 @@ ENDFUNCTION()
FUNCTION(QMC_RUN_AND_CHECK BASE_NAME BASE_DIR PREFIX INPUT_FILE PROCS THREADS SCALAR_VALUES SERIES SHOULD_SUCCEED) FUNCTION(QMC_RUN_AND_CHECK BASE_NAME BASE_DIR PREFIX INPUT_FILE PROCS THREADS SCALAR_VALUES SERIES SHOULD_SUCCEED)
# Map from name of check to appropriate flag for check_scalars.py # Map from name of check to appropriate flag for check_scalars.py
LIST(APPEND SCALAR_CHECK_TYPE "kinetic" "totenergy" "eeenergy" "samples" "potential" "ionion" "localecp" "nonlocalecp" "flux") LIST(APPEND SCALAR_CHECK_TYPE "kinetic" "totenergy" "eeenergy" "samples" "potential" "ionion" "localecp" "nonlocalecp" "flux" "kinetic_mixed" "kinetic_pure" "eeenergy_mixed" "eeenergy_pure" "potential_pure")
LIST(APPEND CHECK_SCALAR_FLAG "--ke" "--le" "--ee" "--ts" "--lp" "--ii" "--lpp" "--nlpp" "--fl") LIST(APPEND CHECK_SCALAR_FLAG "--ke" "--le" "--ee" "--ts" "--lp" "--ii" "--lpp" "--nlpp" "--fl" "--ke_m" "--ke_p" "--ee_m" "--ee_p" "--lp_p")
SET( TEST_ADDED FALSE ) SET( TEST_ADDED FALSE )
SET( FULL_NAME "${BASE_NAME}-${PROCS}-${THREADS}" ) SET( FULL_NAME "${BASE_NAME}-${PROCS}-${THREADS}" )

12
src/QMCDrivers/RMC/RMCUpdateAll.cpp
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@ -83,22 +83,26 @@ namespace qmcplusplus
if (driftoption) if (driftoption)
{ {
scaleDrift = true; scaleDrift = true;
app_log () << " Using Umrigar scaled drift\n"; if (omp_get_thread_num()==0)
app_log () << " Using Umrigar scaled drift\n";
// H.rejectedMove(W,thisWalker); // H.rejectedMove(W,thisWalker);
} }
else else
{ {
app_log () << " Using non-scaled drift\n"; if (omp_get_thread_num()==0)
app_log () << " Using non-scaled drift\n";
} }
if (action == "DMC") if (action == "DMC")
{ {
actionType = DMC_ACTION; actionType = DMC_ACTION;
app_log () << " Using DMC link-action\n"; if (omp_get_thread_num()==0)
app_log () << " Using DMC link-action\n";
} }
else else
{ {
app_log () << " Using Symmetrized Link-Action\n"; if (omp_get_thread_num()==0)
app_log () << " Using Symmetrized Link-Action\n";
} }
return true; return true;

12
src/QMCDrivers/RMC/RMCUpdatePbyP.cpp
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@ -124,21 +124,25 @@ namespace qmcplusplus
if (usedrift == true) if (usedrift == true)
{ {
app_log () << " Using Umrigar scaled drift\n"; if (omp_get_thread_num()==0)
app_log () << " Using Umrigar scaled drift\n";
} }
else else
{ {
app_log () << " Using non-scaled drift\n"; if (omp_get_thread_num()==0)
app_log () << " Using non-scaled drift\n";
} }
if (action == "DMC") if (action == "DMC")
{ {
actionType = DMC_ACTION; actionType = DMC_ACTION;
app_log () << " Using DMC link-action\n"; if (omp_get_thread_num()==0)
app_log () << " Using DMC link-action\n";
} }
else else
{ {
app_log () << " Using Symmetrized Link-Action\n"; if (omp_get_thread_num()==0)
app_log () << " Using Symmetrized Link-Action\n";
} }
return true; return true;

102
tests/solids/bccH_1x1x1_ae/qmc_long_vmc_rmc.in.xml Normal file
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@ -0,0 +1,102 @@
<?xml version="1.0"?>
<simulation>
<project id="qmc_long_vmc_rmc" series="0">
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
</project>
<qmcsystem>
<simulationcell>
<parameter name="lattice" units="bohr">
3.77945227 0.00000000 0.00000000
-0.00000000 3.77945227 0.00000000
-0.00000000 -0.00000000 3.77945227
</parameter>
<parameter name="bconds">
p p p
</parameter>
<parameter name="LR_dim_cutoff" > 15 </parameter>
</simulationcell>
<particleset name="e" random="yes">
<group name="u" size="1" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
<group name="d" size="1" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
</particleset>
<particleset name="ion0">
<group name="H" size="2" mass="1837.36221934">
<parameter name="charge" > 1 </parameter>
<parameter name="valence" > 1 </parameter>
<parameter name="atomicnumber" > 1 </parameter>
<parameter name="mass" > 1837.36221934 </parameter>
<attrib name="position" datatype="posArray" condition="0">
0.00000000 0.00000000 0.00000000
1.88972614 1.88972614 1.88972614
</attrib>
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<slaterdeterminant>
<determinant id="updet" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
<correlation elementType="H" size="8" cusp="1.0">
<coefficients id="eH" type="Array">
0.00206602038 -0.002841926986 0.0036266191 -0.001913930279 8.457152991e-06
0.0007380321824 3.635172529e-05 0.0001299635851
</coefficients>
</correlation>
</jastrow>
<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
<correlation speciesA="u" speciesB="u" size="8">
<coefficients id="uu" type="Array">
0.4253416809 0.3693526685 0.2834952374 0.1923310728 0.1153317679 0.06112792407
0.02863622256 0.01185687423
</coefficients>
</correlation>
<correlation speciesA="u" speciesB="d" size="8">
<coefficients id="ud" type="Array">
0.5954603818 0.5062051797 0.3746940461 0.2521010502 0.1440163317 0.07796688253
0.03804420551 0.01449320872
</coefficients>
</correlation>
</jastrow>
</wavefunction>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
<pairpot type="coulomb" name="ElecIon" source="ion0" target="e"/>
<estimator type="flux" name="Flux"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="walkers"> 256 </parameter>
<parameter name="substeps"> 1 </parameter>
<parameter name="warmupSteps"> 100 </parameter>
<parameter name="steps"> 1 </parameter>
<parameter name="blocks"> 1 </parameter>
<parameter name="timestep"> 0.3 </parameter>
<parameter name="usedrift"> no </parameter>
</qmc>
<qmc method="rmc" move="pbyp" checkpoint="-1">
<estimator name="RMC" hdf5="no"/>
<parameter name="warmupSteps"> 40000 </parameter>
<parameter name="timestep"> 0.008 </parameter>
<parameter name="beads"> 400 </parameter>
<parameter name="steps"> 10000 </parameter>
<parameter name="blocks"> 1000 </parameter>
<parameter name="nonlocalmoves"> no </parameter>
</qmc>
</simulation>

102
tests/solids/bccH_1x1x1_ae/qmc_short_vmc_rmc.in.xml Normal file
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@ -0,0 +1,102 @@
<?xml version="1.0"?>
<simulation>
<project id="qmc_short_vmc_rmc" series="0">
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
</project>
<qmcsystem>
<simulationcell>
<parameter name="lattice" units="bohr">
3.77945227 0.00000000 0.00000000
-0.00000000 3.77945227 0.00000000
-0.00000000 -0.00000000 3.77945227
</parameter>
<parameter name="bconds">
p p p
</parameter>
<parameter name="LR_dim_cutoff" > 15 </parameter>
</simulationcell>
<particleset name="e" random="yes">
<group name="u" size="1" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
<group name="d" size="1" mass="1.0">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
</particleset>
<particleset name="ion0">
<group name="H" size="2" mass="1837.36221934">
<parameter name="charge" > 1 </parameter>
<parameter name="valence" > 1 </parameter>
<parameter name="atomicnumber" > 1 </parameter>
<parameter name="mass" > 1837.36221934 </parameter>
<attrib name="position" datatype="posArray" condition="0">
0.00000000 0.00000000 0.00000000
1.88972614 1.88972614 1.88972614
</attrib>
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<slaterdeterminant>
<determinant id="updet" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
<correlation elementType="H" size="8" cusp="1.0">
<coefficients id="eH" type="Array">
0.00206602038 -0.002841926986 0.0036266191 -0.001913930279 8.457152991e-06
0.0007380321824 3.635172529e-05 0.0001299635851
</coefficients>
</correlation>
</jastrow>
<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
<correlation speciesA="u" speciesB="u" size="8">
<coefficients id="uu" type="Array">
0.4253416809 0.3693526685 0.2834952374 0.1923310728 0.1153317679 0.06112792407
0.02863622256 0.01185687423
</coefficients>
</correlation>
<correlation speciesA="u" speciesB="d" size="8">
<coefficients id="ud" type="Array">
0.5954603818 0.5062051797 0.3746940461 0.2521010502 0.1440163317 0.07796688253
0.03804420551 0.01449320872
</coefficients>
</correlation>
</jastrow>
</wavefunction>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
<pairpot type="coulomb" name="ElecIon" source="ion0" target="e"/>
<estimator type="flux" name="Flux"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="walkers"> 256 </parameter>
<parameter name="substeps"> 1 </parameter>
<parameter name="warmupSteps"> 100 </parameter>
<parameter name="steps"> 1 </parameter>
<parameter name="blocks"> 1 </parameter>
<parameter name="timestep"> 0.3 </parameter>
<parameter name="usedrift"> no </parameter>
</qmc>
<qmc method="rmc" move="pbyp" checkpoint="-1">
<estimator name="RMC" hdf5="no"/>
<parameter name="warmupSteps"> 2000 </parameter>
<parameter name="timestep"> 0.008 </parameter>
<parameter name="beads"> 400 </parameter>
<parameter name="steps"> 400 </parameter>
<parameter name="blocks"> 200 </parameter>
<parameter name="nonlocalmoves"> no </parameter>
</qmc>
</simulation>

37
tests/system/CMakeLists.txt
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@ -272,7 +272,27 @@ ENDIF()
1 # DMC 1 # DMC
TRUE) TRUE)
LIST(APPEND BCC_H_RMC_SCALARS "totenergy" "-1.8420 0.0011")
#check RMC on 16 cores. 1 MPI
QMC_RUN_AND_CHECK(short-bccH_1x1x1_ae-rmc_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
qmc_short_vmc_rmc
qmc_short_vmc_rmc.in.xml
1 16
BCC_H_RMC_SCALARS
1 #series#
TRUE)
#check RMC on 4 cores, 4 mpi
QMC_RUN_AND_CHECK(short-bccH_1x1x1_ae-rmc_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
qmc_short_vmc_rmc
qmc_short_vmc_rmc.in.xml
4 4
BCC_H_RMC_SCALARS
1 #series#
TRUE)
# Plane wave test of bccH (no pp, so faster than typical solids) # Plane wave test of bccH (no pp, so faster than typical solids)
# Reduced number of blocks and samples compared to other short bccH tests # Reduced number of blocks and samples compared to other short bccH tests
LIST(APPEND BCC_H_PW_SCALARS "totenergy" "-1.834032 0.001") LIST(APPEND BCC_H_PW_SCALARS "totenergy" "-1.834032 0.001")
@ -431,8 +451,23 @@ ENDIF()
1 # DMC 1 # DMC
TRUE) TRUE)
LIST(APPEND LONG_BCC_H_RMC_SCALARS "totenergy" "-1.84150 0.00011")
LIST(APPEND LONG_BCC_H_RMC_SCALARS "potential" "-2.01964 0.00072")
LIST(APPEND LONG_BCC_H_RMC_SCALARS "potential_pure" "-2.01907 0.00085")
LIST(APPEND LONG_BCC_H_RMC_SCALARS "kinetic_mixed" "0.17814 0.00073")
LIST(APPEND LONG_BCC_H_RMC_SCALARS "kinetic_pure" "0.17063 0.00086")
LIST(APPEND LONG_BCC_H_RMC_SCALARS "eeenergy_mixed" "-0.77991 0.00016")
LIST(APPEND LONG_BCC_H_RMC_SCALARS "eeenergy_pure" "-0.78335 0.00019")
QMC_RUN_AND_CHECK(long-bccH_1x1x1_ae-rmc_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
qmc_long_vmc_rmc
qmc_long_vmc_rmc.in.xml
1 16
LONG_BCC_H_RMC_SCALARS
1 # DMC
TRUE)
LIST(APPEND LONG_DIAMOND_SCALARS "totenergy" "-10.491445 0.000065") LIST(APPEND LONG_DIAMOND_SCALARS "totenergy" "-10.491445 0.000065")
LIST(APPEND LONG_DIAMOND_SCALARS "samples" "122880000 0.0") LIST(APPEND LONG_DIAMOND_SCALARS "samples" "122880000 0.0")
LIST(APPEND LONG_DIAMOND_SCALARS "flux" "0.0 0.03") LIST(APPEND LONG_DIAMOND_SCALARS "flux" "0.0 0.03")

6
utils/check_scalars.py
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@ -171,6 +171,12 @@ def read_command_line():
bw = 'BlockWeight', bw = 'BlockWeight',
ts = 'TotalSamples', ts = 'TotalSamples',
fl = 'Flux', fl = 'Flux',
#now for some RMC estimators
ke_m = "Kinetic_m",
ke_p = "Kinetic_p",
ee_m = "ElecElec_m",
ee_p = "ElecElec_p",
lp_p = "LocalPotential_pure"
) )
for qshort in sorted(quantities.keys()): for qshort in sorted(quantities.keys()):