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Remove all QMC_CUDA dependencies on testsets #4442

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merged 4 commits into from
Feb 7, 2023
Merged

Remove all QMC_CUDA dependencies on testsets #4442

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86d3d60
Remove QMC_CUDA dependencies on testset
Hyeondeok-Shin Feb 7, 2023
c348d17
Remove SUCCESS_STATUS_CUDA on testsets.
Hyeondeok-Shin Feb 7, 2023
d399471
cmake-format tests
ye-luo Feb 7, 2023
c5b16e0
Merge remote-tracking branch 'origin/develop' into pr/origin-4442
ye-luo Feb 7, 2023
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6 changes: 1 addition & 5 deletions tests/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -40,11 +40,7 @@ else()
set(SUCCESS_STATUS_OFFLOAD TRUE)
endif()

if(QMC_CUDA)
set(SUCCESS_STATUS_CUDA FALSE)
else()
set(SUCCESS_STATUS_CUDA TRUE)
endif()
set(SUCCESS_STATUS_CUDA TRUE)
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This also needs to be removed.

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Thanks. SUCCESS_STATUS_CUDA is now completely removed.


if(BUILD_AFQMC)
include("${qmcpack_SOURCE_DIR}/CMake/python.cmake")
Expand Down
4 changes: 0 additions & 4 deletions tests/heg/heg2d_4/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT MIXED_PRECISION)
simple_run_and_check(deterministic-heg2d-4_ae-deriv "${qmcpack_SOURCE_DIR}/tests/heg/heg2d_4" deriv.xml 1 1
check_deriv.py)
Expand All @@ -9,6 +8,3 @@ if(NOT QMC_CUDA)
else()
message(VERBOSE "Skipping eg2d derivative tests in mixed precision (QMC_MIXED_PRECISION=1)")
endif(NOT MIXED_PRECISION)
else()
message(VERBOSE "Skipping eg2d derivative tests because they are not supported by CUDA build (QMC_CUDA=1)")
endif(NOT QMC_CUDA)
4 changes: 0 additions & 4 deletions tests/heg/heg_14_gamma/CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,7 +1,6 @@
#
# Homogeneous electron gas (HEG) tests
#
if(NOT QMC_CUDA)

#
# Tests for HEG with 14 electrons at the gamma point and various wavefunctions
Expand Down Expand Up @@ -405,6 +404,3 @@ if(NOT QMC_CUDA)
)

endif()
else()
message(VERBOSE "Skipping all HEG tests because they are not supported by CUDA build (QMC_CUDA=1)")
endif()
6 changes: 0 additions & 6 deletions tests/heg/heg_54_J2rpa/CMakeLists.txt
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@@ -1,7 +1,6 @@
#
# HEG J2 RPA test
#
if(NOT QMC_CUDA)

#
# Tests for HEG with 54 electrons and an RPA two body Jastrow
Expand Down Expand Up @@ -59,8 +58,3 @@ if(NOT QMC_CUDA)
## list(APPEND DET_HEG54J2RPA_SCALARS "eeenergy" "-7.55488135 0.000001")
##endif()
endif()


else()
message(VERBOSE "Skipping HEG J2 RPA test because they are not supported by CUDA build (QMC_CUDA=1)")
endif()
2 changes: 0 additions & 2 deletions tests/io/CMakeLists.txt
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Expand Up @@ -98,7 +98,6 @@ run_restart_and_check(
check.sh
true)

if(NOT QMC_CUDA)
run_restart_and_check(
deterministic-restart_batch
"${qmcpack_SOURCE_DIR}/tests/io/restart_batch"
Expand All @@ -121,7 +120,6 @@ if(NOT QMC_CUDA)
16
check.sh
true)
endif()

run_restart_and_check(
deterministic-save_spline_coefs
Expand Down
7 changes: 0 additions & 7 deletions tests/models/CMakeLists.txt
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Expand Up @@ -18,7 +18,6 @@ list(APPEND GEP_SCALARS "kinetic" "0.225 0.0028")
list(APPEND GEP_SCALARS "potential" "0.225 0.0028")
list(APPEND GEP_SCALARS "latdev" "1.0 0.013")

if(NOT QMC_CUDA)
qmc_run_and_check(
short-sho-vmc
"${qmcpack_SOURCE_DIR}/tests/models/sho"
Expand All @@ -44,9 +43,3 @@ if(NOT QMC_CUDA)
0
GEP_SCALARS # VMC
)

else()
message(VERBOSE
"Skipping SHO model potential and grid external potential tests because they are not supported by CUDA build (QMC_CUDA=1)"
)
endif()
4 changes: 0 additions & 4 deletions tests/molecules/C2_pp/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)

#C2_PP test targets the Multideterminant route of the code. The wavefunction data is stored in a XML format AND HDF5 Format. Both files should be run
Expand Down Expand Up @@ -107,6 +106,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping C2_pp tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping C2_pp tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/C4_ae/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)

# E_scf_QP=-150.95914112726956
Expand Down Expand Up @@ -153,6 +152,3 @@ if(NOT QMC_CUDA)
else()
message(VERBOSE "Skipping C4_ae tests because Pure real WF are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping C4_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
5 changes: 0 additions & 5 deletions tests/molecules/CHN_ae/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
#
# CHN molecular Cusp Correction test for all electron B3LYP using pyscf
Expand Down Expand Up @@ -30,7 +29,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping CuspCorrection tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE
"Skipping CuspCorrection tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/Co_L2/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
if(NOT QMC_MIXED_PRECISION)
#
Expand Down Expand Up @@ -67,6 +66,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping Co_L2 test because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping Co_L2 test because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
5 changes: 0 additions & 5 deletions tests/molecules/FeCO6_b3lyp_gms/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
#
# [Fe(CO)6]2+ molecule gaussian tests, with BFD ECP using Gamess
Expand Down Expand Up @@ -108,7 +107,3 @@ endif()
message(VERBOSE
"Skipping FeCO6_b3lyp_gms tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE
"Skipping FeCO6_b3lyp_gms tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
5 changes: 0 additions & 5 deletions tests/molecules/FeCO6_b3lyp_pyscf/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
#
# [Fe(CO)6]2+ molecule gaussian tests, with BFD ECP using pyscf
Expand Down Expand Up @@ -110,7 +109,3 @@ endif()
message(VERBOSE
"Skipping FeCO6_b3lyp_gms tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE
"Skipping FeCO6_b3lyp_gms tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
5 changes: 0 additions & 5 deletions tests/molecules/H2O_dimer_sep_pp/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)

# 2 water molecules far away test for Tmoves.
Expand Down Expand Up @@ -120,7 +119,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping H2O_dimer_sep_pp tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE
"Skipping H2O_dimer_sep_pp tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/H2_ae/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
if(BUILD_LMYENGINE_INTERFACE)

Expand Down Expand Up @@ -37,6 +36,3 @@ if(NOT QMC_CUDA)
else()
message(VERBOSE "Skipping H2 tests because orbital rotation is not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping H2 tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/H4_ae/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
#
# 4 H atom cluster gaussian tests, all electron
Expand Down Expand Up @@ -366,6 +365,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping H4_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping H4_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/H4_msd_ae/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)

# 4 H atom cluster gaussian tests, all electron
Expand All @@ -22,6 +21,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping H4_msd_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping H4_msd_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
2 changes: 0 additions & 2 deletions tests/molecules/He_ae/CMakeLists.txt
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Expand Up @@ -2,8 +2,6 @@

if(MIXED_PRECISION)
message(VERBOSE "Skipping optimizer deterministic He tests in mixed precision (QMC_MIXED_PRECISION=1)")
elseif(QMC_CUDA)
message(VERBOSE "Skipping optimizer deterministic He tests because CUDA is not supported (QMC_CUDA=1)")
else()
simple_run_and_check(
deterministic-He_ae-opt
Expand Down
5 changes: 0 additions & 5 deletions tests/molecules/He_param/CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_MIXED_PRECISION)


Expand Down Expand Up @@ -226,7 +225,3 @@ if(NOT QMC_CUDA)
else()
message(VERBOSE "Skipping He_param tests because parameter output is not supported by mixed precison build (QMC_MIXED_PRECISION=1)")
endif()

else()
message(VERBOSE "Skipping He_param tests because parameter output is not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/Li2_STO_ae/CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
#
# Li2 molecular dimer STO tests, all electron
Expand Down Expand Up @@ -63,6 +62,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping Li2_STO_ae tests because the basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping Li2_STO_ae tests because the basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/LiH_ae_MSD/CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)

# VMC short run with no Jastrows and UN-Truncated WF
Expand Down Expand Up @@ -172,6 +171,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping LiH_ae_MSD tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping LiH_ae_MSD tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/LiH_ae_gms/CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
#
# LiH molecule gaussian tests, all electron using Gamess
Expand Down Expand Up @@ -90,6 +89,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping LiH_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping LiH_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/LiH_ae_pyscf/CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
#
# LiH molecule gaussian tests, all electron using pyscf
Expand Down Expand Up @@ -46,6 +45,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping LiH_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping LiH_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/LiH_ae_pyscf_UHF/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
#
# LiH UHF molecule gaussian tests, all electron using pyscf
Expand Down Expand Up @@ -46,6 +45,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping LiH_ae_uhf tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping LiH_ae_uhf tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/LiH_ae_qp/CMakeLists.txt
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@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
#
# LiH molecule gaussian tests, all electron using QP
Expand Down Expand Up @@ -46,6 +45,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping LiH_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping LiH_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/LiH_pp/CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
#
# LiH molecule pseudopotential tests
Expand Down Expand Up @@ -322,6 +321,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping LiH_pp test because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping LiH_pp test because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
4 changes: 0 additions & 4 deletions tests/molecules/O_ae_pyscf_UHF/CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
if(NOT QMC_CUDA)
if(NOT QMC_COMPLEX)
#
# O triplet UHF molecule gaussian tests, all electron using pyscf
Expand Down Expand Up @@ -46,6 +45,3 @@ if(NOT QMC_CUDA)
message(VERBOSE
"Skipping O_ae_uhf tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
endif()
else()
message(VERBOSE "Skipping O_ae_uhf tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
endif()
34 changes: 11 additions & 23 deletions tests/performance/C-graphite/CMakeLists.txt
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Expand Up @@ -37,8 +37,7 @@ function(ADD_C_GRAPHITE_TEST TEST_NAME PROCS THREADS TEST_DIR TEST_SOURCE_DIR IN
set_tests_properties(${TEST_NAME} PROPERTIES WORKING_DIRECTORY "${WDIR}")
set_tests_properties(${TEST_NAME} PROPERTIES ENVIRONMENT OMP_NUM_THREADS=${THREADS})
set_tests_properties(${TEST_NAME} PROPERTIES PROCESSORS ${TOT_PROCS} PROCESSOR_AFFINITY TRUE)
if(QMC_CUDA
OR ENABLE_CUDA
if(ENABLE_CUDA
OR ENABLE_OFFLOAD)
set_tests_properties(${TEST_NAME} PROPERTIES RESOURCE_LOCK exclusively_owned_gpus)
endif()
Expand Down Expand Up @@ -78,11 +77,7 @@ else()
message("C-graphite sizes to benchmark: ${C_SIZES}")
endif()

if(QMC_CUDA)
set(COMPUTE_TYPE gpu)
else()
set(COMPUTE_TYPE cpu)
endif()
set(COMPUTE_TYPE cpu)

file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/../NiO/process_perf.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR})

Expand All @@ -101,23 +96,16 @@ else()
if(EXISTS ${H5_FULL_PATH})
list(GET WALKER_COUNTS ${INDEX} WALKER_COUNT)
set(ADJUST_INPUT "-i")
#legacy CUDA
if (QMC_CUDA)
set(DRIVER_TYPE legacy_CUDA)
set(PERF_TEST performance-C-graphite-a${ATOM_COUNT}-e${ELECTRON_COUNT}-${DRIVER_TYPE}-w${WALKER_COUNT})
set(TEST_DIR dmc-a${ATOM_COUNT}-e${ELECTRON_COUNT}-${DRIVER_TYPE})
add_c_graphite_test(${PERF_TEST} 1 16 ${TEST_DIR} ${TEST_SOURCE_DIR} ${INPUT_FILE} ${H5_FILE} "${ADJUST_INPUT} -w ${WALKER_COUNT}")
else()
set(DRIVER_TYPE cpu_driver)
set(PERF_TEST performance-C-graphite-a${ATOM_COUNT}-e${ELECTRON_COUNT}-${DRIVER_TYPE}-w${WALKER_COUNT})
set(TEST_DIR dmc-a${ATOM_COUNT}-e${ELECTRON_COUNT}-${DRIVER_TYPE})
add_c_graphite_test(${PERF_TEST} 1 16 ${TEST_DIR} ${TEST_SOURCE_DIR} ${INPUT_FILE} ${H5_FILE} "${ADJUST_INPUT} -w ${WALKER_COUNT}")
#Legacy driver
set(DRIVER_TYPE cpu_driver)
set(PERF_TEST performance-C-graphite-a${ATOM_COUNT}-e${ELECTRON_COUNT}-${DRIVER_TYPE}-w${WALKER_COUNT})
set(TEST_DIR dmc-a${ATOM_COUNT}-e${ELECTRON_COUNT}-${DRIVER_TYPE})
add_c_graphite_test(${PERF_TEST} 1 16 ${TEST_DIR} ${TEST_SOURCE_DIR} ${INPUT_FILE} ${H5_FILE} "${ADJUST_INPUT} -w ${WALKER_COUNT}")
#Batched driver
set(DRIVER_TYPE batched_driver)
set(PERF_TEST performance-C-graphite-a${ATOM_COUNT}-e${ELECTRON_COUNT}-${DRIVER_TYPE}-w${WALKER_COUNT})
set(TEST_DIR dmc-a${ATOM_COUNT}-e${ELECTRON_COUNT}-${DRIVER_TYPE})
add_c_graphite_test(${PERF_TEST} 1 4 ${TEST_DIR} ${TEST_SOURCE_DIR} ${INPUT_FILE} ${H5_FILE} "${ADJUST_INPUT} -w ${WALKER_COUNT} -u --detbatched")
endif()
set(DRIVER_TYPE batched_driver)
set(PERF_TEST performance-C-graphite-a${ATOM_COUNT}-e${ELECTRON_COUNT}-${DRIVER_TYPE}-w${WALKER_COUNT})
set(TEST_DIR dmc-a${ATOM_COUNT}-e${ELECTRON_COUNT}-${DRIVER_TYPE})
add_c_graphite_test(${PERF_TEST} 1 4 ${TEST_DIR} ${TEST_SOURCE_DIR} ${INPUT_FILE} ${H5_FILE} "${ADJUST_INPUT} -w ${WALKER_COUNT} -u --detbatched")

else()
message("${PERF_TEST} not added because the corresponding h5 file not found: ${H5_FULL_PATH}")
Expand Down
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