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Merge pull request #249 from ye-luo/restart-test
Add a restart test
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SUBDIRS(converter) | ||
SUBDIRS(system) | ||
SUBDIRS(estimator) | ||
SUBDIRS(io) | ||
SUBDIRS(performance) | ||
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IF(QE_BIN) | ||
MESSAGE(STATUS "QE binary path ${QE_BIN}") | ||
SUBDIRS(pw2qmcpack) | ||
ENDIF() |
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############################################################# | ||
# Add I/O tests to ctest | ||
############################################################# | ||
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message("Adding I/O tests for QMCPACK") | ||
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function(RUN_RESTART_AND_CHECK base_name base_dir input_file procs threads check_script) | ||
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# "run restart and check" function does 3 things: | ||
# 1. run qmcpack executable on $input_file.in.xml | ||
# 1. run qmcpack executable on $input_file.restart.xml in the same folder | ||
# 2. run $check_script located in the same folder | ||
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# build test name | ||
set(full_name "${base_name}-${procs}-${threads}") | ||
message("Adding test ${full_name}") | ||
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# add run (task 1) | ||
set (test_added false) | ||
RUN_QMC_APP(${full_name} ${base_dir} ${procs} ${threads} test_added ${input_file}.in.xml) | ||
if ( test_added ) | ||
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# add restart (task 2) | ||
set(restart_name "${base_name}-${procs}-${threads}-restart") | ||
#set (test_added false) | ||
RUN_QMC_APP_NO_COPY( ${restart_name} ${CMAKE_CURRENT_BINARY_DIR}/${full_name} ${procs} ${threads} test_added ${input_file}.restart.xml ) | ||
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# make restart depend on the initial run | ||
set_property(TEST ${restart_name} APPEND PROPERTY DEPENDS ${full_name}) | ||
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# set up command to run check, assume check_script is in the same folder as input | ||
set(check_cmd ${CMAKE_CURRENT_BINARY_DIR}/${full_name}/${check_script}) | ||
#message(${check_cmd}) | ||
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# add test (task 3) | ||
set(test_name "${full_name}-check") # hard-code for single test | ||
set(work_dir "${CMAKE_CURRENT_BINARY_DIR}/${full_name}") | ||
#message(${work_dir}) | ||
add_test(NAME "${test_name}" | ||
COMMAND "${check_cmd}" | ||
WORKING_DIRECTORY "${work_dir}" | ||
) | ||
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# make test depend on the restart run | ||
set_property(TEST ${test_name} APPEND PROPERTY DEPENDS ${full_name}) | ||
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endif() | ||
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endfunction() | ||
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RUN_RESTART_AND_CHECK( restart "${CMAKE_SOURCE_DIR}/tests/io/restart" qmc_short 8 2 check.sh) | ||
RUN_RESTART_AND_CHECK( restart "${CMAKE_SOURCE_DIR}/tests/io/restart" qmc_short 1 16 check.sh) |
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../../solids/diamondC_1x1x1_pp/C.BFD.xml |
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#!/bin/bash | ||
sed "s/#//" qmc_short.s001.scalar.dat | awk '{print $5,$6,$7,$8}' > s001 | ||
sed "s/#//" qmc_short.s002.scalar.dat | awk '{print $5,$6,$7,$8}' > s002 | ||
diff s001 s002 |
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../../solids/diamondC_1x1x1_pp/pwscf.pwscf.h5 |
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<?xml version="1.0"?> | ||
<simulation> | ||
<project id="qmc_short" series="0"> | ||
<application name="qmcapp" role="molecu" class="serial" version="1.0"/> | ||
</project> | ||
<random seed="49154"/> | ||
<qmcsystem> | ||
<simulationcell> | ||
<parameter name="lattice" units="bohr"> | ||
3.37316115 3.37316115 0.00000000 | ||
0.00000000 3.37316115 3.37316115 | ||
3.37316115 0.00000000 3.37316115 | ||
</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="4" mass="1.0"> | ||
<parameter name="charge" > -1 </parameter> | ||
<parameter name="mass" > 1.0 </parameter> | ||
</group> | ||
<group name="d" size="4" mass="1.0"> | ||
<parameter name="charge" > -1 </parameter> | ||
<parameter name="mass" > 1.0 </parameter> | ||
</group> | ||
</particleset> | ||
<particleset name="ion0"> | ||
<group name="C" size="2" mass="21894.7135906"> | ||
<parameter name="charge" > 4 </parameter> | ||
<parameter name="valence" > 4 </parameter> | ||
<parameter name="atomicnumber" > 6 </parameter> | ||
<parameter name="mass" > 21894.7135906 </parameter> | ||
<attrib name="position" datatype="posArray" condition="0"> | ||
0.00000000 0.00000000 0.00000000 | ||
1.68658058 1.68658058 1.68658058 | ||
</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="4"> | ||
<occupation mode="ground" spindataset="0"/> | ||
</determinant> | ||
<determinant id="downdet" size="4"> | ||
<occupation mode="ground" spindataset="0"/> | ||
</determinant> | ||
</slaterdeterminant> | ||
</determinantset> | ||
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes"> | ||
<correlation elementType="C" size="8" cusp="0.0"> | ||
<coefficients id="eC" type="Array"> | ||
-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038 | ||
-0.04445345869 -0.02135082917 | ||
</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"> | ||
0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936 | ||
0.02915953995 0.0122402581 | ||
</coefficients> | ||
</correlation> | ||
<correlation speciesA="u" speciesB="d" size="8"> | ||
<coefficients id="ud" type="Array"> | ||
0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174 | ||
0.04145899033 0.01690645936 | ||
</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="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml"> | ||
<pseudo elementType="C" href="C.BFD.xml"/> | ||
</pairpot> | ||
<estimator type="flux" name="Flux"/> | ||
</hamiltonian> | ||
</qmcsystem> | ||
<qmc method="vmc" move="pbyp" checkpoint="0"> | ||
<parameter name="walkers" > 16 </parameter> | ||
<parameter name="blocks" > 10 </parameter> | ||
<parameter name="steps" > 8.0 </parameter> | ||
<parameter name="subSteps" > 2 </parameter> | ||
<parameter name="timestep" > 0.3 </parameter> | ||
<parameter name="warmupSteps" > 100 </parameter> | ||
</qmc> | ||
<qmc method="vmc" move="pbyp" checkpoint="-1"> | ||
<parameter name="walkers" > 16 </parameter> | ||
<parameter name="blocks" > 1 </parameter> | ||
<parameter name="steps" > 1 </parameter> | ||
<parameter name="subSteps" > 0 </parameter> | ||
<parameter name="timestep" > 0.0 </parameter> | ||
<parameter name="warmupSteps" > 0 </parameter> | ||
</qmc> | ||
</simulation> |
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<?xml version="1.0"?> | ||
<simulation> | ||
<project id="qmc_short" series="2"> | ||
<application name="qmcapp" role="molecu" class="serial" version="1.0"/> | ||
</project> | ||
<random seed="49154"/> | ||
<qmcsystem> | ||
<simulationcell> | ||
<parameter name="lattice" units="bohr"> | ||
3.37316115 3.37316115 0.00000000 | ||
0.00000000 3.37316115 3.37316115 | ||
3.37316115 0.00000000 3.37316115 | ||
</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="4" mass="1.0"> | ||
<parameter name="charge"> -1 </parameter> | ||
<parameter name="mass"> 1.0 </parameter> | ||
</group> | ||
<group name="d" size="4" mass="1.0"> | ||
<parameter name="charge"> -1 </parameter> | ||
<parameter name="mass"> 1.0 </parameter> | ||
</group> | ||
</particleset> | ||
<particleset name="ion0"> | ||
<group name="C" size="2" mass="21894.7135906"> | ||
<parameter name="charge"> 4 </parameter> | ||
<parameter name="valence"> 4 </parameter> | ||
<parameter name="atomicnumber"> 6 </parameter> | ||
<parameter name="mass"> 21894.7135906 </parameter> | ||
<attrib name="position" datatype="posArray" condition="0"> | ||
0.00000000 0.00000000 0.00000000 | ||
1.68658058 1.68658058 1.68658058 | ||
</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="4"> | ||
<occupation mode="ground" spindataset="0"/> | ||
</determinant> | ||
<determinant id="downdet" size="4"> | ||
<occupation mode="ground" spindataset="0"/> | ||
</determinant> | ||
</slaterdeterminant> | ||
</determinantset> | ||
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes"> | ||
<correlation elementType="C" size="8" cusp="0.0"> | ||
<coefficients id="eC" type="Array"> | ||
-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038 | ||
-0.04445345869 -0.02135082917 | ||
</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"> | ||
0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936 | ||
0.02915953995 0.0122402581 | ||
</coefficients> | ||
</correlation> | ||
<correlation speciesA="u" speciesB="d" size="8"> | ||
<coefficients id="ud" type="Array"> | ||
0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174 | ||
0.04145899033 0.01690645936 | ||
</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="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml"> | ||
<pseudo elementType="C" href="C.BFD.xml"/> | ||
</pairpot> | ||
<estimator type="flux" name="Flux"/> | ||
</hamiltonian> | ||
</qmcsystem> | ||
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<mcwalkerset fileroot="qmc_short.s000" node="-1" nprocs="4" version="3 0" collected="yes"/> | ||
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<qmc method="vmc" move="pbyp" checkpoint="-1"> | ||
<parameter name="walkers"> 16 </parameter> | ||
<parameter name="blocks"> 1 </parameter> | ||
<parameter name="steps"> 1 </parameter> | ||
<parameter name="subSteps"> 0 </parameter> | ||
<parameter name="timestep"> 0.0 </parameter> | ||
<parameter name="warmupSteps"> 0 </parameter> | ||
</qmc> | ||
</simulation> |
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