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Patching with cmake #36

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1d8dfbe
changed the gromacs2023 patch
Iximiel Oct 3, 2023
8cc3675
updated patches for gromacs 21 and 20
Iximiel Oct 3, 2023
9d18ae2
updated patches for gromacs 21 and 20
Iximiel Oct 6, 2023
9d594d8
now modulefile adds plumed to the cmakePath
Iximiel Oct 6, 2023
8381770
locally tested the gromacs patch
Iximiel Oct 6, 2023
85ae823
Merge branch 'cmakePatches' of https://github.com/Iximiel/plumed2 int…
Iximiel Oct 6, 2023
a106035
QE7 compiles with plumed (needs a test run)
Iximiel Oct 10, 2023
0da2bb9
correcter a small error in cmake package generator
Iximiel Oct 11, 2023
1fef0d7
Merge the patch folder from the master barnch
Iximiel Oct 12, 2023
0b1d15b
Now the build and installation trees are more consistent
Iximiel Oct 12, 2023
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14 changes: 8 additions & 6 deletions CMakeLists.txt
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Expand Up @@ -32,15 +32,13 @@ set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries")
#set(CMAKE_INSTALL_DOCDIR ${CMAKE_INSTALL_DATAROOTDIR}/doc/${program_name})
set(DIRS_INCLUDE_INSTALL ${CMAKE_INSTALL_INCLUDEDIR}/plumed
CACHE PATH "Location of header files" )
#set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib
set(DIRS_LIB_INSTALL ${CMAKE_INSTALL_LIBDIR}
CACHE PATH "Location of library files" )
set(DIRS_BIN_INSTALL ${CMAKE_INSTALL_BINDIR}
CACHE PATH "Location of executables" )
set(DIRS_EXTRA_INSTALL ${CMAKE_INSTALL_LIBDIR}/plumed
set(DIRS_EXTRA_INSTALL ${DIRS_LIB_INSTALL}/plumed
CACHE PATH "Location of executables" )
set(DIRS_CMAKE_INSTALL ${CMAKE_INSTALL_LIBDIR}/cmake/plumed

set(DIRS_CMAKE_INSTALL ${DIRS_LIB_INSTALL}/cmake/Plumed2
CACHE PATH "Location of executables" )

option(CMAKE_EXPORT_COMPILE_COMMANDS "Enable/Disable output of compile commands during generation." ON)
Expand All @@ -58,9 +56,13 @@ add_subdirectory(fortran)
add_subdirectory(vim)

install(DIRECTORY patches
DESTINATION ${DIRS_EXTRA_INSTALL})
DESTINATION ${DIRS_EXTRA_INSTALL}
USE_SOURCE_PERMISSIONS)
#This copy makes plumed work in the builddir
file(COPY patches DESTINATION ${DIRS_EXTRA_INSTALL})
file(COPY patches
DESTINATION ${DIRS_EXTRA_INSTALL}
USE_SOURCE_PERMISSIONS
)

enable_testing()
add_subdirectory(regtest)
2 changes: 1 addition & 1 deletion fortran/CMakeLists.txt
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Expand Up @@ -11,7 +11,7 @@ install( FILES plumed_f08.f90 plumed.f90

#copy file for build-only plumed
file(COPY plumed_f08.f90 plumed.f90
DESTINATION ${CMAKE_BINARY_DIR}/lib/plumed/fortran
DESTINATION ${CMAKE_BINARY_DIR}/${DIRS_EXTRA_INSTALL}/fortran
USE_SOURCE_PERMISSIONS
)
include(CheckLanguage)
Expand Down
4 changes: 2 additions & 2 deletions patches/gromacs-2021.7.diff/src/gromacs/CMakeLists.txt
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Expand Up @@ -33,7 +33,7 @@
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out http://www.gromacs.org.

include(${CMAKE_SOURCE_DIR}/Plumed.cmake)
find_package(Plumed2 REQUIRED)

set(LIBGROMACS_SOURCES)

Expand Down Expand Up @@ -322,7 +322,7 @@ target_link_libraries(libgromacs
$<$<PLATFORM_ID:SunOS>:socket>
PUBLIC
${GMX_PUBLIC_LIBRARIES}
${PLUMED_LOAD}
Plumed2::sharedplumedMain
)
if (GMX_OPENMP)
target_link_libraries(libgromacs PUBLIC OpenMP::OpenMP_CXX)
Expand Down
4 changes: 2 additions & 2 deletions patches/gromacs-2022.5.diff/src/gromacs/CMakeLists.txt
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Expand Up @@ -31,7 +31,7 @@
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out https://www.gromacs.org.

include(${CMAKE_SOURCE_DIR}/Plumed.cmake)
find_package(Plumed2 REQUIRED)

set(LIBGROMACS_SOURCES)

Expand Down Expand Up @@ -332,7 +332,7 @@ target_link_libraries(libgromacs
$<$<PLATFORM_ID:SunOS>:socket>
PUBLIC
${GMX_PUBLIC_LIBRARIES}
${PLUMED_LOAD}
Plumed2::sharedplumedMain
)
target_link_libraries(libgromacs PUBLIC legacy_api)
# Dependencies from libgromacs to the modules are set up here, but
Expand Down
0 patches/gromacs-2023.config → patches/gromacs-2023.2.config
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6 changes: 3 additions & 3 deletions ...macs-2023.diff/src/gromacs/CMakeLists.txt → ...cs-2023.2.diff/src/gromacs/CMakeLists.txt
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Expand Up @@ -35,7 +35,7 @@ if("${CMAKE_SOURCE_DIR}" STREQUAL "${CMAKE_CURRENT_SOURCE_DIR}")
message(FATAL_ERROR "CMake called with the wrong directory; please use the top GROMACS directory (${CMAKE_CURRENT_SOURCE_DIR}/../../)")
endif()

include(${CMAKE_SOURCE_DIR}/Plumed.cmake)
find_package(Plumed2 REQUIRED)

set(LIBGROMACS_SOURCES)

Expand Down Expand Up @@ -202,7 +202,7 @@ if(GMX_GPU_FFT_VKFFT)
target_link_libraries(libgromacs PRIVATE VkFFT)
endif()
if(GMX_GPU_FFT_ROCFFT)
target_link_libraries(libgromacs PUBLIC roc::rocfft)
target_link_libraries(libgromacs PRIVATE roc::rocfft)
endif()

target_link_libraries(libgromacs PRIVATE $<BUILD_INTERFACE:common>)
Expand Down Expand Up @@ -345,7 +345,7 @@ target_link_libraries(libgromacs
$<$<PLATFORM_ID:SunOS>:socket>
PUBLIC
${GMX_PUBLIC_LIBRARIES}
${PLUMED_LOAD}
Plumed2::sharedplumedMain
)
target_link_libraries(libgromacs PRIVATE legacy_api)
# Dependencies from libgromacs to the modules are set up here, but
Expand Down
2 changes: 1 addition & 1 deletion ...diff/src/gromacs/CMakeLists.txt.preplumed → ...diff/src/gromacs/CMakeLists.txt.preplumed
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Expand Up @@ -200,7 +200,7 @@ if(GMX_GPU_FFT_VKFFT)
target_link_libraries(libgromacs PRIVATE VkFFT)
endif()
if(GMX_GPU_FFT_ROCFFT)
target_link_libraries(libgromacs PUBLIC roc::rocfft)
target_link_libraries(libgromacs PRIVATE roc::rocfft)
endif()

target_link_libraries(libgromacs PRIVATE $<BUILD_INTERFACE:common>)
Expand Down
0 ...-2023.diff/src/gromacs/mdlib/expanded.cpp → ...023.2.diff/src/gromacs/mdlib/expanded.cpp
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0 .../src/gromacs/mdlib/expanded.cpp.preplumed → .../src/gromacs/mdlib/expanded.cpp.preplumed
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0 ...cs-2023.diff/src/gromacs/mdlib/expanded.h → ...-2023.2.diff/src/gromacs/mdlib/expanded.h
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0 ...ff/src/gromacs/mdlib/expanded.h.preplumed → ...ff/src/gromacs/mdlib/expanded.h.preplumed
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5 changes: 4 additions & 1 deletion ...-2023.diff/src/gromacs/mdlib/sim_util.cpp → ...023.2.diff/src/gromacs/mdlib/sim_util.cpp
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Expand Up @@ -734,21 +734,23 @@ static void computeSpecialForces(FILE* fplog,
* \param[in] stepWork Step schedule flags
* \param[in] xReadyOnDevice Event synchronizer indicating that the coordinates are ready in the device memory.
* \param[in] lambdaQ The Coulomb lambda of the current state.
* \param[in] useMdGpuGraph Whether MD GPU Graph is in use.
* \param[in] wcycle The wallcycle structure
*/
static inline void launchPmeGpuSpread(gmx_pme_t* pmedata,
const matrix box,
const StepWorkload& stepWork,
GpuEventSynchronizer* xReadyOnDevice,
const real lambdaQ,
bool useMdGpuGraph,
gmx_wallcycle* wcycle)
{
wallcycle_start(wcycle, WallCycleCounter::PmeGpuMesh);
pme_gpu_prepare_computation(pmedata, box, wcycle, stepWork);
bool useGpuDirectComm = false;
gmx::PmeCoordinateReceiverGpu* pmeCoordinateReceiverGpu = nullptr;
pme_gpu_launch_spread(
pmedata, xReadyOnDevice, wcycle, lambdaQ, useGpuDirectComm, pmeCoordinateReceiverGpu);
pmedata, xReadyOnDevice, wcycle, lambdaQ, useGpuDirectComm, pmeCoordinateReceiverGpu, useMdGpuGraph);
wallcycle_stop(wcycle, WallCycleCounter::PmeGpuMesh);
}

Expand Down Expand Up @@ -1574,6 +1576,7 @@ void do_force(FILE* fplog,
stepWork,
localXReadyOnDevice,
lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)],
simulationWork.useMdGpuGraph,
wcycle);
}

Expand Down
5 changes: 4 additions & 1 deletion .../src/gromacs/mdlib/sim_util.cpp.preplumed → .../src/gromacs/mdlib/sim_util.cpp.preplumed
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Expand Up @@ -728,21 +728,23 @@ static void computeSpecialForces(FILE* fplog,
* \param[in] stepWork Step schedule flags
* \param[in] xReadyOnDevice Event synchronizer indicating that the coordinates are ready in the device memory.
* \param[in] lambdaQ The Coulomb lambda of the current state.
* \param[in] useMdGpuGraph Whether MD GPU Graph is in use.
* \param[in] wcycle The wallcycle structure
*/
static inline void launchPmeGpuSpread(gmx_pme_t* pmedata,
const matrix box,
const StepWorkload& stepWork,
GpuEventSynchronizer* xReadyOnDevice,
const real lambdaQ,
bool useMdGpuGraph,
gmx_wallcycle* wcycle)
{
wallcycle_start(wcycle, WallCycleCounter::PmeGpuMesh);
pme_gpu_prepare_computation(pmedata, box, wcycle, stepWork);
bool useGpuDirectComm = false;
gmx::PmeCoordinateReceiverGpu* pmeCoordinateReceiverGpu = nullptr;
pme_gpu_launch_spread(
pmedata, xReadyOnDevice, wcycle, lambdaQ, useGpuDirectComm, pmeCoordinateReceiverGpu);
pmedata, xReadyOnDevice, wcycle, lambdaQ, useGpuDirectComm, pmeCoordinateReceiverGpu, useMdGpuGraph);
wallcycle_stop(wcycle, WallCycleCounter::PmeGpuMesh);
}

Expand Down Expand Up @@ -1568,6 +1570,7 @@ void do_force(FILE* fplog,
stepWork,
localXReadyOnDevice,
lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)],
simulationWork.useMdGpuGraph,
wcycle);
}

Expand Down
0 .../src/gromacs/mdrun/legacymdrunoptions.cpp → .../src/gromacs/mdrun/legacymdrunoptions.cpp
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0 ...cs/mdrun/legacymdrunoptions.cpp.preplumed → ...cs/mdrun/legacymdrunoptions.cpp.preplumed
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0 ...ff/src/gromacs/mdrun/legacymdrunoptions.h → ...ff/src/gromacs/mdrun/legacymdrunoptions.h
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0 ...macs/mdrun/legacymdrunoptions.h.preplumed → ...macs/mdrun/legacymdrunoptions.h.preplumed
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2 changes: 1 addition & 1 deletion ...romacs-2023.diff/src/gromacs/mdrun/md.cpp → ...macs-2023.2.diff/src/gromacs/mdrun/md.cpp
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Expand Up @@ -1140,7 +1140,7 @@ void gmx::LegacySimulator::do_md()
if (plumedswitch && bHREX) {
// gmx_enerdata_t *hrex_enerd;
int nlambda = enerd->foreignLambdaTerms.numLambdas();
gmx_enerdata_t hrex_enerd(enerd->grpp.nener, nlambda == 0 ? 0 : nlambda - 1);
gmx_enerdata_t hrex_enerd(enerd->grpp.nener, nlambda == 0 ? nullptr: &inputrec->fepvals->all_lambda);
int repl = -1;
int nrepl = -1;
if (MAIN(cr)){
Expand Down
0 ...3.diff/src/gromacs/mdrun/md.cpp.preplumed → ...2.diff/src/gromacs/mdrun/md.cpp.preplumed
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0 ...-2023.diff/src/gromacs/mdrun/minimize.cpp → ...023.2.diff/src/gromacs/mdrun/minimize.cpp
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0 .../src/gromacs/mdrun/minimize.cpp.preplumed → .../src/gromacs/mdrun/minimize.cpp.preplumed
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0 ...iff/src/gromacs/mdrun/replicaexchange.cpp → ...iff/src/gromacs/mdrun/replicaexchange.cpp
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0 ...omacs/mdrun/replicaexchange.cpp.preplumed → ...omacs/mdrun/replicaexchange.cpp.preplumed
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0 ....diff/src/gromacs/mdrun/replicaexchange.h → ....diff/src/gromacs/mdrun/replicaexchange.h
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0 ...gromacs/mdrun/replicaexchange.h.preplumed → ...gromacs/mdrun/replicaexchange.h.preplumed
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0 ...acs-2023.diff/src/gromacs/mdrun/rerun.cpp → ...s-2023.2.diff/src/gromacs/mdrun/rerun.cpp
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0 ...iff/src/gromacs/mdrun/rerun.cpp.preplumed → ...iff/src/gromacs/mdrun/rerun.cpp.preplumed
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28 changes: 23 additions & 5 deletions ...cs-2023.diff/src/gromacs/mdrun/runner.cpp → ...-2023.2.diff/src/gromacs/mdrun/runner.cpp
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Expand Up @@ -72,6 +72,7 @@
#include "gromacs/fileio/gmxfio.h"
#include "gromacs/fileio/oenv.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/fileio/trrio.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/gmxlib/nrnb.h"
#include "gromacs/gpu_utils/device_stream_manager.h"
Expand Down Expand Up @@ -937,6 +938,19 @@ int Mdrunner::mdrunner()
*/
applyGlobalSimulationState(
*inputHolder_.get(), partialDeserializedTpr.get(), globalState.get(), inputrec.get(), &mtop);

static_assert(sc_trrMaxAtomCount == sc_checkpointMaxAtomCount);
if (mtop.natoms > sc_checkpointMaxAtomCount)
{
gmx_fatal(FARGS,
"System has %d atoms, which is more than can be stored in checkpoint and trr "
"files (max %" PRId64 ")",
mtop.natoms,
sc_checkpointMaxAtomCount);
}

// The XTC format has been updated to support up to 2^31-1 atoms, which is anyway the
// largest supported by GROMACS, so no need for any particular check here.
}

/* Check and update the hardware options for internal consistency */
Expand Down Expand Up @@ -1078,11 +1092,12 @@ int Mdrunner::mdrunner()
// the task-deciding functions and will agree on the result
// without needing to communicate.
// The LBFGS minimizer, test-particle insertion, normal modes and shell dynamics don't support DD
const bool hasCustomParallelization =
(EI_TPI(inputrec->eI) || inputrec->eI == IntegrationAlgorithm::NM);
const bool canUseDomainDecomposition =
!(inputrec->eI == IntegrationAlgorithm::LBFGS || EI_TPI(inputrec->eI)
|| inputrec->eI == IntegrationAlgorithm::NM
|| gmx_mtop_particletype_count(mtop)[ParticleType::Shell] > 0);
GMX_RELEASE_ASSERT(!PAR(cr) || canUseDomainDecomposition,
(inputrec->eI != IntegrationAlgorithm::LBFGS && !hasCustomParallelization
&& gmx_mtop_particletype_count(mtop)[ParticleType::Shell] == 0);
GMX_RELEASE_ASSERT(!PAR(cr) || hasCustomParallelization || canUseDomainDecomposition,
"A parallel run should not arrive here without DD support");

int useDDWithSingleRank = -1;
Expand Down Expand Up @@ -1455,6 +1470,9 @@ int Mdrunner::mdrunner()
else
{
/* PME, if used, is done on all nodes with 1D decomposition */
cr->mpi_comm_mygroup = cr->mpiDefaultCommunicator;
cr->mpi_comm_mysim = cr->mpiDefaultCommunicator;

cr->nnodes = cr->sizeOfDefaultCommunicator;
cr->sim_nodeid = cr->rankInDefaultCommunicator;
cr->nodeid = cr->rankInDefaultCommunicator;
Expand Down Expand Up @@ -2109,7 +2127,7 @@ int Mdrunner::mdrunner()

/* Energy terms and groups */
gmx_enerdata_t enerd(mtop.groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
inputrec->fepvals->n_lambda);
&inputrec->fepvals->all_lambda);

// cos acceleration is only supported by md, but older tpr
// files might still combine it with other integrators
Expand Down
28 changes: 23 additions & 5 deletions ...ff/src/gromacs/mdrun/runner.cpp.preplumed → ...ff/src/gromacs/mdrun/runner.cpp.preplumed
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Expand Up @@ -72,6 +72,7 @@
#include "gromacs/fileio/gmxfio.h"
#include "gromacs/fileio/oenv.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/fileio/trrio.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/gmxlib/nrnb.h"
#include "gromacs/gpu_utils/device_stream_manager.h"
Expand Down Expand Up @@ -927,6 +928,19 @@ int Mdrunner::mdrunner()
*/
applyGlobalSimulationState(
*inputHolder_.get(), partialDeserializedTpr.get(), globalState.get(), inputrec.get(), &mtop);

static_assert(sc_trrMaxAtomCount == sc_checkpointMaxAtomCount);
if (mtop.natoms > sc_checkpointMaxAtomCount)
{
gmx_fatal(FARGS,
"System has %d atoms, which is more than can be stored in checkpoint and trr "
"files (max %" PRId64 ")",
mtop.natoms,
sc_checkpointMaxAtomCount);
}

// The XTC format has been updated to support up to 2^31-1 atoms, which is anyway the
// largest supported by GROMACS, so no need for any particular check here.
}

/* Check and update the hardware options for internal consistency */
Expand Down Expand Up @@ -1068,11 +1082,12 @@ int Mdrunner::mdrunner()
// the task-deciding functions and will agree on the result
// without needing to communicate.
// The LBFGS minimizer, test-particle insertion, normal modes and shell dynamics don't support DD
const bool hasCustomParallelization =
(EI_TPI(inputrec->eI) || inputrec->eI == IntegrationAlgorithm::NM);
const bool canUseDomainDecomposition =
!(inputrec->eI == IntegrationAlgorithm::LBFGS || EI_TPI(inputrec->eI)
|| inputrec->eI == IntegrationAlgorithm::NM
|| gmx_mtop_particletype_count(mtop)[ParticleType::Shell] > 0);
GMX_RELEASE_ASSERT(!PAR(cr) || canUseDomainDecomposition,
(inputrec->eI != IntegrationAlgorithm::LBFGS && !hasCustomParallelization
&& gmx_mtop_particletype_count(mtop)[ParticleType::Shell] == 0);
GMX_RELEASE_ASSERT(!PAR(cr) || hasCustomParallelization || canUseDomainDecomposition,
"A parallel run should not arrive here without DD support");

int useDDWithSingleRank = -1;
Expand Down Expand Up @@ -1441,6 +1456,9 @@ int Mdrunner::mdrunner()
else
{
/* PME, if used, is done on all nodes with 1D decomposition */
cr->mpi_comm_mygroup = cr->mpiDefaultCommunicator;
cr->mpi_comm_mysim = cr->mpiDefaultCommunicator;

cr->nnodes = cr->sizeOfDefaultCommunicator;
cr->sim_nodeid = cr->rankInDefaultCommunicator;
cr->nodeid = cr->rankInDefaultCommunicator;
Expand Down Expand Up @@ -2095,7 +2113,7 @@ int Mdrunner::mdrunner()

/* Energy terms and groups */
gmx_enerdata_t enerd(mtop.groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
inputrec->fepvals->n_lambda);
&inputrec->fepvals->all_lambda);

// cos acceleration is only supported by md, but older tpr
// files might still combine it with other integrators
Expand Down
0 ...ularsimulator/expandedensembleelement.cpp → ...ularsimulator/expandedensembleelement.cpp
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0 ...tor/expandedensembleelement.cpp.preplumed → ...tor/expandedensembleelement.cpp.preplumed
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9 changes: 8 additions & 1 deletion ...gromacs/taskassignment/decidegpuusage.cpp → ...gromacs/taskassignment/decidegpuusage.cpp
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Expand Up @@ -625,6 +625,8 @@ bool decideWhetherToUseGpuForUpdate(const bool isDomainDecomposition,
const bool pmeSpreadGatherUsesCpu = (pmeRunMode == PmeRunMode::CPU);

std::string errorMessage;
// Flag to set if we do not want to log the error with `-update auto` (e.g., for non-GPU build)
bool silenceWarningMessageWithUpdateAuto = forceCpuUpdateDefault;

if (isDomainDecomposition)
{
Expand Down Expand Up @@ -664,14 +666,19 @@ bool decideWhetherToUseGpuForUpdate(const bool isDomainDecomposition,
{
errorMessage +=
"Either PME or short-ranged non-bonded interaction tasks must run on the GPU.\n";
silenceWarningMessageWithUpdateAuto = true;
}
if (!gpusWereDetected)
{
errorMessage += "Compatible GPUs must have been found.\n";
silenceWarningMessageWithUpdateAuto = true;
}
if (!(GMX_GPU_CUDA || GMX_GPU_SYCL))
{
errorMessage += "Only CUDA and SYCL builds are supported.\n";
// Silence clang-analyzer deadcode.DeadStores warning about ignoring the previous assignments
GMX_UNUSED_VALUE(silenceWarningMessageWithUpdateAuto);
silenceWarningMessageWithUpdateAuto = true;
}
if (inputrec.eI != IntegrationAlgorithm::MD)
{
Expand Down Expand Up @@ -768,7 +775,7 @@ bool decideWhetherToUseGpuForUpdate(const bool isDomainDecomposition,

if (!errorMessage.empty())
{
if (updateTarget == TaskTarget::Auto && !forceCpuUpdateDefault)
if (updateTarget == TaskTarget::Auto && !silenceWarningMessageWithUpdateAuto)
{
GMX_LOG(mdlog.info)
.asParagraph()
Expand Down
9 changes: 8 additions & 1 deletion ...skassignment/decidegpuusage.cpp.preplumed → ...skassignment/decidegpuusage.cpp.preplumed
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Expand Up @@ -624,6 +624,8 @@ bool decideWhetherToUseGpuForUpdate(const bool isDomainDecomposition,
const bool pmeSpreadGatherUsesCpu = (pmeRunMode == PmeRunMode::CPU);

std::string errorMessage;
// Flag to set if we do not want to log the error with `-update auto` (e.g., for non-GPU build)
bool silenceWarningMessageWithUpdateAuto = forceCpuUpdateDefault;

if (isDomainDecomposition)
{
Expand Down Expand Up @@ -663,14 +665,19 @@ bool decideWhetherToUseGpuForUpdate(const bool isDomainDecomposition,
{
errorMessage +=
"Either PME or short-ranged non-bonded interaction tasks must run on the GPU.\n";
silenceWarningMessageWithUpdateAuto = true;
}
if (!gpusWereDetected)
{
errorMessage += "Compatible GPUs must have been found.\n";
silenceWarningMessageWithUpdateAuto = true;
}
if (!(GMX_GPU_CUDA || GMX_GPU_SYCL))
{
errorMessage += "Only CUDA and SYCL builds are supported.\n";
// Silence clang-analyzer deadcode.DeadStores warning about ignoring the previous assignments
GMX_UNUSED_VALUE(silenceWarningMessageWithUpdateAuto);
silenceWarningMessageWithUpdateAuto = true;
}
if (inputrec.eI != IntegrationAlgorithm::MD)
{
Expand Down Expand Up @@ -762,7 +769,7 @@ bool decideWhetherToUseGpuForUpdate(const bool isDomainDecomposition,

if (!errorMessage.empty())
{
if (updateTarget == TaskTarget::Auto && !forceCpuUpdateDefault)
if (updateTarget == TaskTarget::Auto && !silenceWarningMessageWithUpdateAuto)
{
GMX_LOG(mdlog.info)
.asParagraph()
Expand Down
0 ...e/gromacs/taskassignment/decidegpuusage.h → ...e/gromacs/taskassignment/decidegpuusage.h
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