mirror of https://github.com/QMCPACK/qmcpack.git
Add test for DMC time limit.
Current time limit is 60 seconds, and the test times out after 120 seconds should the time limit fail.
This commit is contained in:
Mark Dewing
parent
1d583e7411
commit
975c525548
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@ -80,6 +80,21 @@ ENDIF(ENABLE_SOA)
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SET_PROPERTY(TEST ${FULL_NAME} APPEND PROPERTY LABELS "coverage")
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ENDIF()
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# Test time limit
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SET(FULL_NAME "cpu_limit-diamondC_1x1x1_pp-dmc")
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SET(TEST_ADDED FALSE)
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RUN_QMC_APP(${FULL_NAME}
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"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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1 1
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TEST_ADDED
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qmc_cpu_limit_dmc.xml)
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IF (TEST_ADDED)
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SET_PROPERTY(TEST ${FULL_NAME} APPEND PROPERTY TIMEOUT 120)
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SET_PROPERTY(TEST ${FULL_NAME} APPEND PROPERTY PASS_REGULAR_EXPRESSION "Time limit reached for")
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ENDIF()
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#
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# Long tests
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@ -0,0 +1,111 @@
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<?xml version="1.0"?>
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<simulation>
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<project id="qmc_cpu_limit_dmc" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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</project>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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3.37316115 3.37316115 0.00000000
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0.00000000 3.37316115 3.37316115
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3.37316115 0.00000000 3.37316115
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</parameter>
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<parameter name="bconds">
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p p p
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</parameter>
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<parameter name="LR_dim_cutoff" > 15 </parameter>
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</simulationcell>
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<particleset name="e" random="yes">
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<group name="u" size="4" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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<group name="d" size="4" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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</particleset>
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<particleset name="ion0">
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<group name="C" size="2" mass="21894.7135906">
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<parameter name="charge" > 4 </parameter>
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<parameter name="valence" > 4 </parameter>
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<parameter name="atomicnumber" > 6 </parameter>
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<parameter name="mass" > 21894.7135906 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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0.00000000 0.00000000 0.00000000
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1.68658058 1.68658058 1.68658058
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</attrib>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<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">
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<slaterdeterminant>
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<determinant id="updet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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<determinant id="downdet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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</slaterdeterminant>
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</determinantset>
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<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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<correlation elementType="C" size="8" cusp="0.0">
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<coefficients id="eC" type="Array">
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-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
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-0.04445345869 -0.02135082917
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</coefficients>
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</correlation>
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</jastrow>
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<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="8">
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<coefficients id="uu" type="Array">
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0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
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0.02915953995 0.0122402581
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</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="8">
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<coefficients id="ud" type="Array">
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0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
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0.04145899033 0.01690645936
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</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
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<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
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<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="C" href="C.BFD.xml"/>
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</pairpot>
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<!-- <estimator type="flux" name="Flux"/> -->
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</hamiltonian>
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</qmcsystem>
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<qmc method="vmc" move="pbyp">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers"> 256 </parameter>
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<parameter name="substeps"> 1 </parameter>
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<parameter name="warmupSteps"> 100 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="blocks"> 1 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> no </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" checkpoint="-1">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="targetwalkers"> 256 </parameter>
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<parameter name="reconfiguration"> no </parameter>
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<parameter name="warmupSteps"> 100 </parameter>
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<parameter name="timestep"> 0.005 </parameter>
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<parameter name="steps"> 100 </parameter>
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<!-- make large to ensure time limit is hit -->
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<parameter name="blocks"> 10000 </parameter>
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<parameter name="nonlocalmoves"> no </parameter>
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<parameter name="maxcpusecs"> 60 </parameter>
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</qmc>
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</simulation>
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