mirror of https://github.com/QMCPACK/qmcpack.git
Rename graphte perf test from C to C-graphite
Also adjust VMC timestep to 1.0
This commit is contained in:
parent
79d9816d8a
commit
74f926a7fc
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@ -1,20 +1,20 @@
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# C benchmark tests
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# C-graphite benchmark tests
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# Input variables
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# Input variables
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# QMC_DATA - C subdirectory should contain the *.h5 files
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# QMC_DATA - C-graphite subdirectory should contain the *.h5 files
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FUNCTION(ADD_C_TEST TEST_NAME TEST_DIR INPUT_FILE H5_FILE)
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FUNCTION(ADD_C_GRAPHITE_TEST TEST_NAME TEST_DIR INPUT_FILE H5_FILE)
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MESSAGE("Adding test ${TEST_NAME}")
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MESSAGE("Adding test ${TEST_NAME}")
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SET (WDIR "${qmcpack_BINARY_DIR}/tests/performance/C/${TEST_DIR}")
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SET (WDIR "${qmcpack_BINARY_DIR}/tests/performance/C-graphite/${TEST_DIR}")
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SET (SDIR "${CMAKE_SOURCE_DIR}/tests/performance/C/sample/${TEST_DIR}")
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SET (SDIR "${CMAKE_SOURCE_DIR}/tests/performance/C-graphite/sample/${TEST_DIR}")
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SET(QMC_APP "${qmcpack_BINARY_DIR}/bin/qmcpack")
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SET(QMC_APP "${qmcpack_BINARY_DIR}/bin/qmcpack")
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IF (ENABLE_TIMERS)
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IF (ENABLE_TIMERS)
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SET(PERF_ARGS "--enable-timers=fine")
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SET(PERF_ARGS "--enable-timers=fine")
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ENDIF()
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ENDIF()
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SET (PPDIR "${CMAKE_SOURCE_DIR}/tests/performance/C")
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SET (PPDIR "${CMAKE_SOURCE_DIR}/tests/performance/C-graphite")
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EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E copy_directory ${SDIR} ${WDIR})
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EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E copy_directory ${SDIR} ${WDIR})
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@ -24,7 +24,7 @@ FUNCTION(ADD_C_TEST TEST_NAME TEST_DIR INPUT_FILE H5_FILE)
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MAYBE_SYMLINK(${F} ${WDIR}/../${R})
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MAYBE_SYMLINK(${F} ${WDIR}/../${R})
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ENDFOREACH()
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ENDFOREACH()
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MAYBE_SYMLINK("${QMC_DATA}/C/${H5_FILE}" "${WDIR}/../${H5_FILE}")
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MAYBE_SYMLINK("${QMC_DATA}/C-graphite/${H5_FILE}" "${WDIR}/../${H5_FILE}")
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SET(PROCS 1)
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SET(PROCS 1)
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SET(THREADS 16)
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SET(THREADS 16)
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@ -50,8 +50,8 @@ ENDFUNCTION()
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IF (NOT QMC_DATA)
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IF (NOT QMC_DATA)
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MESSAGE("QMC_DATA not set. Performance tests not added.")
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MESSAGE("QMC_DATA not set. Performance tests not added.")
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ELSEIF(NOT EXISTS ${QMC_DATA}/C)
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ELSEIF(NOT EXISTS ${QMC_DATA}/C-graphite)
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MESSAGE("C directory under QMC_DATA does not exist. C performance tests not added.")
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MESSAGE("C-graphite directory under QMC_DATA does not exist. C-graphite performance tests not added.")
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ELSE()
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ELSE()
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# *.h5 files and md5 sums
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# *.h5 files and md5 sums
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@ -66,7 +66,7 @@ ELSE()
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LIST(REMOVE_ITEM C_SIZES ${SIZE})
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LIST(REMOVE_ITEM C_SIZES ${SIZE})
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ENDIF()
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ENDIF()
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ENDFOREACH()
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ENDFOREACH()
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MESSAGE("C sizes to benchmark: ${C_SIZES}")
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MESSAGE("C-graphite sizes to benchmark: ${C_SIZES}")
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ENDIF()
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ENDIF()
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IF (QMC_CUDA)
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IF (QMC_CUDA)
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@ -78,15 +78,15 @@ ELSE()
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FILE(COPY ${CMAKE_CURRENT_SOURCE_DIR}/../NiO/process_perf.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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FILE(COPY ${CMAKE_CURRENT_SOURCE_DIR}/../NiO/process_perf.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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FOREACH(SIZE IN LISTS C_SIZES)
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FOREACH(SIZE IN LISTS C_SIZES)
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SET(PERF_TEST performance-C-${COMPUTE_TYPE}-S${SIZE}-1-16)
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SET(PERF_TEST performance-C-graphite-${COMPUTE_TYPE}-S${SIZE}-1-16)
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SET(TEST_DIR dmc-S${SIZE}-${COMPUTE_TYPE})
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SET(TEST_DIR dmc-S${SIZE}-${COMPUTE_TYPE})
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SET(INPUT_FILE C-graphite-S${SIZE}-dmc.xml)
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SET(INPUT_FILE C-graphite-S${SIZE}-dmc.xml)
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# H5 filename is fixed consistent with CORAL name, but should be templated if a range of carbon sizes is added
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# H5 filename is fixed consistent with CORAL name, but should be templated if a range of carbon sizes is added
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SET(H5_FILE lda.pwscf.h5)
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SET(H5_FILE lda.pwscf.h5)
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# SET(H5_FILE C-graphite-supertwist111-supershift000-S${SIZE}.h5)
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# SET(H5_FILE C-graphite-supertwist111-supershift000-S${SIZE}.h5)
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SET(H5_FULL_PATH "${QMC_DATA}/C/${H5_FILE}")
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SET(H5_FULL_PATH "${QMC_DATA}/C-graphite/${H5_FILE}")
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IF (EXISTS ${H5_FULL_PATH})
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IF (EXISTS ${H5_FULL_PATH})
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ADD_C_TEST(${PERF_TEST} ${TEST_DIR} ${INPUT_FILE} ${H5_FILE})
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ADD_C_GRAPHITE_TEST(${PERF_TEST} ${TEST_DIR} ${INPUT_FILE} ${H5_FILE})
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ELSE()
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ELSE()
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MESSAGE("${PERF_TEST} not added because the corresponding h5 file not found: ${H5_FULL_PATH}")
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MESSAGE("${PERF_TEST} not added because the corresponding h5 file not found: ${H5_FULL_PATH}")
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ENDIF()
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ENDIF()
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@ -37,7 +37,7 @@ VMC with drift term included (iii) DMC with constant population.
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3. Requirements
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3. Requirements
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Download the necessary C h5 orbital file from the following link
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Download the necessary C-graphite h5 orbital file from the following link
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https://anl.box.com/s/j5d6jeazpgx5441s04ajtv77iogoyjsh
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https://anl.box.com/s/j5d6jeazpgx5441s04ajtv77iogoyjsh
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@ -50,6 +50,8 @@ $ md5sum *.h5
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$ ls -l *.h5
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$ ls -l *.h5
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3187556652 lda.pwscf.h5
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3187556652 lda.pwscf.h5
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The h5 file should be placed in a directory labeled C-graphite.
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4. Throughput metric
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4. Throughput metric
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5. Benchmarking with ctest
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5. Benchmarking with ctest
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6. Running the benchmarks manually
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6. Running the benchmarks manually
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@ -47,7 +47,7 @@
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<parameter name="substeps"> 5 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="steps"> 16 </parameter>
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<parameter name="steps"> 16 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="timestep"> 2.0 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> no </parameter>
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<parameter name="usedrift"> no </parameter>
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</qmc>
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</qmc>
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<qmc method="vmc" move="pbyp" gpu="yes">
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<qmc method="vmc" move="pbyp" gpu="yes">
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@ -58,7 +58,7 @@
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<parameter name="substeps"> 5 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="steps"> 16 </parameter>
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<parameter name="steps"> 16 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="timestep"> 2.0 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> yes </parameter>
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<parameter name="usedrift"> yes </parameter>
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</qmc>
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</qmc>
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<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
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<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
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<parameter name="substeps"> 5 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="steps"> 16 </parameter>
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<parameter name="steps"> 16 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="timestep"> 2.0 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> no </parameter>
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<parameter name="usedrift"> no </parameter>
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</qmc>
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</qmc>
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<qmc method="vmc" move="pbyp" gpu="yes">
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<qmc method="vmc" move="pbyp" gpu="yes">
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@ -58,7 +58,7 @@
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<parameter name="substeps"> 5 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="steps"> 16 </parameter>
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<parameter name="steps"> 16 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="timestep"> 2.0 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> yes </parameter>
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<parameter name="usedrift"> yes </parameter>
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</qmc>
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</qmc>
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<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
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<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
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@ -4,5 +4,5 @@
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message("Adding performance tests for QMCPACK")
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message("Adding performance tests for QMCPACK")
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# includes
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# includes
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SUBDIRS(NiO C)
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SUBDIRS(NiO C-graphite)
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