{
//! Helper variable to localise the text of an often repeated message.
-const char * g_specifyEverythingFormatString =
- "When you use mdrun -gputasks, %s must be set to non-default "
- "values, so that the device IDs can be interpreted correctly."
+const char* g_specifyEverythingFormatString =
+ "When you use mdrun -gputasks, %s must be set to non-default "
+ "values, so that the device IDs can be interpreted correctly."
#if GMX_GPU != GMX_GPU_NONE
- " If you simply want to restrict which GPUs are used, then it is "
- "better to use mdrun -gpu_id. Otherwise, setting the "
-# if GMX_GPU == GMX_GPU_CUDA
- "CUDA_VISIBLE_DEVICES"
-# elif GMX_GPU == GMX_GPU_OPENCL
- // Technically there is no portable way to do this offered by the
- // OpenCL standard, but the only current relevant case for GROMACS
- // is AMD OpenCL, which offers this variable.
- "GPU_DEVICE_ORDINAL"
-# else
-# error "Unreachable branch"
-# endif
- " environment variable in your bash profile or job "
- "script may be more convenient."
+ " If you simply want to restrict which GPUs are used, then it is "
+ "better to use mdrun -gpu_id. Otherwise, setting the "
+# if GMX_GPU == GMX_GPU_CUDA
+ "CUDA_VISIBLE_DEVICES"
+# elif GMX_GPU == GMX_GPU_OPENCL
+ // Technically there is no portable way to do this offered by the
+ // OpenCL standard, but the only current relevant case for GROMACS
+ // is AMD OpenCL, which offers this variable.
+ "GPU_DEVICE_ORDINAL"
+# else
+# error "Unreachable branch"
+# endif
+ " environment variable in your bash profile or job "
+ "script may be more convenient."
#endif
-;
-
-} // namespace
-
-bool
-decideWhetherToUseGpusForNonbondedWithThreadMpi(const TaskTarget nonbondedTarget,
- const std::vector<int> &gpuIdsToUse,
- const std::vector<int> &userGpuTaskAssignment,
- const EmulateGpuNonbonded emulateGpuNonbonded,
- const bool buildSupportsNonbondedOnGpu,
- const bool nonbondedOnGpuIsUseful,
- const int numRanksPerSimulation)
+ ;
+
+} // namespace
+
+bool decideWhetherToUseGpusForNonbondedWithThreadMpi(const TaskTarget nonbondedTarget,
+ const std::vector<int>& gpuIdsToUse,
+ const std::vector<int>& userGpuTaskAssignment,
+ const EmulateGpuNonbonded emulateGpuNonbonded,
+ const bool buildSupportsNonbondedOnGpu,
+ const bool nonbondedOnGpuIsUseful,
+ const int numRanksPerSimulation)
{
// First, exclude all cases where we can't run NB on GPUs.
- if (nonbondedTarget == TaskTarget::Cpu ||
- emulateGpuNonbonded == EmulateGpuNonbonded::Yes ||
- !nonbondedOnGpuIsUseful ||
- !buildSupportsNonbondedOnGpu)
+ if (nonbondedTarget == TaskTarget::Cpu || emulateGpuNonbonded == EmulateGpuNonbonded::Yes
+ || !nonbondedOnGpuIsUseful || !buildSupportsNonbondedOnGpu)
{
// If the user required NB on GPUs, we issue an error later.
return false;
if (!userGpuTaskAssignment.empty())
{
// Specifying -gputasks requires specifying everything.
- if (nonbondedTarget == TaskTarget::Auto ||
- numRanksPerSimulation < 1)
+ if (nonbondedTarget == TaskTarget::Auto || numRanksPerSimulation < 1)
{
- GMX_THROW(InconsistentInputError(formatString(g_specifyEverythingFormatString, "-nb and -ntmpi")));
+ GMX_THROW(InconsistentInputError(
+ formatString(g_specifyEverythingFormatString, "-nb and -ntmpi")));
}
return true;
}
return haveGpus;
}
-bool
-decideWhetherToUseGpusForPmeWithThreadMpi(const bool useGpuForNonbonded,
- const TaskTarget pmeTarget,
- const std::vector<int> &gpuIdsToUse,
- const std::vector<int> &userGpuTaskAssignment,
- const gmx_hw_info_t &hardwareInfo,
- const t_inputrec &inputrec,
- const gmx_mtop_t &mtop,
- const int numRanksPerSimulation,
- const int numPmeRanksPerSimulation)
+bool decideWhetherToUseGpusForPmeWithThreadMpi(const bool useGpuForNonbonded,
+ const TaskTarget pmeTarget,
+ const std::vector<int>& gpuIdsToUse,
+ const std::vector<int>& userGpuTaskAssignment,
+ const gmx_hw_info_t& hardwareInfo,
+ const t_inputrec& inputrec,
+ const gmx_mtop_t& mtop,
+ const int numRanksPerSimulation,
+ const int numPmeRanksPerSimulation)
{
// First, exclude all cases where we can't run PME on GPUs.
- if ((pmeTarget == TaskTarget::Cpu) ||
- !useGpuForNonbonded ||
- !pme_gpu_supports_build(nullptr) ||
- !pme_gpu_supports_hardware(hardwareInfo, nullptr) ||
- !pme_gpu_supports_input(inputrec, mtop, nullptr))
+ if ((pmeTarget == TaskTarget::Cpu) || !useGpuForNonbonded || !pme_gpu_supports_build(nullptr)
+ || !pme_gpu_supports_hardware(hardwareInfo, nullptr)
+ || !pme_gpu_supports_input(inputrec, mtop, nullptr))
{
// PME can't run on a GPU. If the user required that, we issue
// an error later.
// later.
// Specifying -gputasks requires specifying everything.
- if (pmeTarget == TaskTarget::Auto ||
- numRanksPerSimulation < 1)
+ if (pmeTarget == TaskTarget::Auto || numRanksPerSimulation < 1)
{
- GMX_THROW(InconsistentInputError(formatString(g_specifyEverythingFormatString, "all of -nb, -pme, and -ntmpi")));
+ GMX_THROW(InconsistentInputError(
+ formatString(g_specifyEverythingFormatString, "all of -nb, -pme, and -ntmpi")));
}
// PME on GPUs is only supported in a single case
if (pmeTarget == TaskTarget::Gpu)
{
- if (((numRanksPerSimulation > 1) && (numPmeRanksPerSimulation == 0)) ||
- (numPmeRanksPerSimulation > 1))
+ if (((numRanksPerSimulation > 1) && (numPmeRanksPerSimulation == 0))
+ || (numPmeRanksPerSimulation > 1))
{
- GMX_THROW(InconsistentInputError
- ("When you run mdrun -pme gpu -gputasks, you must supply a PME-enabled .tpr file and use a single PME rank."));
+ GMX_THROW(InconsistentInputError(
+ "When you run mdrun -pme gpu -gputasks, you must supply a PME-enabled .tpr "
+ "file and use a single PME rank."));
}
return true;
}
if (pmeTarget == TaskTarget::Gpu)
{
- if (((numRanksPerSimulation > 1) && (numPmeRanksPerSimulation == 0)) ||
- (numPmeRanksPerSimulation > 1))
+ if (((numRanksPerSimulation > 1) && (numPmeRanksPerSimulation == 0))
+ || (numPmeRanksPerSimulation > 1))
{
- GMX_THROW(NotImplementedError
- ("PME tasks were required to run on GPUs, but that is not implemented with "
- "more than one PME rank. Use a single rank simulation, or a separate PME rank, "
- "or permit PME tasks to be assigned to the CPU."));
+ GMX_THROW(NotImplementedError(
+ "PME tasks were required to run on GPUs, but that is not implemented with "
+ "more than one PME rank. Use a single rank simulation, or a separate PME rank, "
+ "or permit PME tasks to be assigned to the CPU."));
}
return true;
}
return false;
}
-bool decideWhetherToUseGpusForNonbonded(const TaskTarget nonbondedTarget,
- const std::vector<int> &userGpuTaskAssignment,
- const EmulateGpuNonbonded emulateGpuNonbonded,
- const bool buildSupportsNonbondedOnGpu,
- const bool nonbondedOnGpuIsUseful,
- const bool gpusWereDetected)
+bool decideWhetherToUseGpusForNonbonded(const TaskTarget nonbondedTarget,
+ const std::vector<int>& userGpuTaskAssignment,
+ const EmulateGpuNonbonded emulateGpuNonbonded,
+ const bool buildSupportsNonbondedOnGpu,
+ const bool nonbondedOnGpuIsUseful,
+ const bool gpusWereDetected)
{
if (nonbondedTarget == TaskTarget::Cpu)
{
if (!userGpuTaskAssignment.empty())
{
- GMX_THROW(InconsistentInputError
- ("A GPU task assignment was specified, but nonbonded interactions were "
- "assigned to the CPU. Make no more than one of these choices."));
+ GMX_THROW(InconsistentInputError(
+ "A GPU task assignment was specified, but nonbonded interactions were "
+ "assigned to the CPU. Make no more than one of these choices."));
}
return false;
if (!buildSupportsNonbondedOnGpu && nonbondedTarget == TaskTarget::Gpu)
{
- GMX_THROW(InconsistentInputError
- ("Nonbonded interactions on the GPU were requested with -nb gpu, "
- "but the GROMACS binary has been built without GPU support. "
- "Either run without selecting GPU options, or recompile GROMACS "
- "with GPU support enabled"));
+ GMX_THROW(InconsistentInputError(
+ "Nonbonded interactions on the GPU were requested with -nb gpu, "
+ "but the GROMACS binary has been built without GPU support. "
+ "Either run without selecting GPU options, or recompile GROMACS "
+ "with GPU support enabled"));
}
// TODO refactor all these TaskTarget::Gpu checks into one place?
{
if (nonbondedTarget == TaskTarget::Gpu)
{
- GMX_THROW(InconsistentInputError
- ("Nonbonded interactions on the GPU were required, which is inconsistent "
- "with choosing emulation. Make no more than one of these choices."));
+ GMX_THROW(InconsistentInputError(
+ "Nonbonded interactions on the GPU were required, which is inconsistent "
+ "with choosing emulation. Make no more than one of these choices."));
}
if (!userGpuTaskAssignment.empty())
{
- GMX_THROW(InconsistentInputError
- ("GPU ID usage was specified, as was GPU emulation. Make no more than one of these choices."));
+ GMX_THROW(
+ InconsistentInputError("GPU ID usage was specified, as was GPU emulation. Make "
+ "no more than one of these choices."));
}
return false;
{
if (nonbondedTarget == TaskTarget::Gpu)
{
- GMX_THROW(InconsistentInputError
- ("Nonbonded interactions on the GPU were required, but not supported for these "
- "simulation settings. Change your settings, or do not require using GPUs."));
+ GMX_THROW(InconsistentInputError(
+ "Nonbonded interactions on the GPU were required, but not supported for these "
+ "simulation settings. Change your settings, or do not require using GPUs."));
}
return false;
// Specifying -gputasks requires specifying everything.
if (nonbondedTarget == TaskTarget::Auto)
{
- GMX_THROW(InconsistentInputError(formatString(g_specifyEverythingFormatString, "-nb and -ntmpi")));
+ GMX_THROW(InconsistentInputError(
+ formatString(g_specifyEverythingFormatString, "-nb and -ntmpi")));
}
return true;
bool decideWhetherToUseGpusForPme(const bool useGpuForNonbonded,
const TaskTarget pmeTarget,
- const std::vector<int> &userGpuTaskAssignment,
- const gmx_hw_info_t &hardwareInfo,
- const t_inputrec &inputrec,
- const gmx_mtop_t &mtop,
+ const std::vector<int>& userGpuTaskAssignment,
+ const gmx_hw_info_t& hardwareInfo,
+ const t_inputrec& inputrec,
+ const gmx_mtop_t& mtop,
const int numRanksPerSimulation,
const int numPmeRanksPerSimulation,
const bool gpusWereDetected)
{
if (pmeTarget == TaskTarget::Gpu)
{
- GMX_THROW(NotImplementedError
- ("PME on GPUs is only supported when nonbonded interactions run on GPUs also."));
+ GMX_THROW(NotImplementedError(
+ "PME on GPUs is only supported when nonbonded interactions run on GPUs also."));
}
return false;
}
{
if (pmeTarget == TaskTarget::Gpu)
{
- GMX_THROW(NotImplementedError
- ("Cannot compute PME interactions on a GPU, because " + message));
+ GMX_THROW(NotImplementedError("Cannot compute PME interactions on a GPU, because " + message));
}
return false;
}
{
if (pmeTarget == TaskTarget::Gpu)
{
- GMX_THROW(NotImplementedError
- ("Cannot compute PME interactions on a GPU, because " + message));
+ GMX_THROW(NotImplementedError("Cannot compute PME interactions on a GPU, because " + message));
}
return false;
}
{
if (pmeTarget == TaskTarget::Gpu)
{
- GMX_THROW(NotImplementedError
- ("Cannot compute PME interactions on a GPU, because " + message));
+ GMX_THROW(NotImplementedError("Cannot compute PME interactions on a GPU, because " + message));
}
return false;
}
{
if (!userGpuTaskAssignment.empty())
{
- GMX_THROW(InconsistentInputError
- ("A GPU task assignment was specified, but PME interactions were "
- "assigned to the CPU. Make no more than one of these choices."));
+ GMX_THROW(InconsistentInputError(
+ "A GPU task assignment was specified, but PME interactions were "
+ "assigned to the CPU. Make no more than one of these choices."));
}
return false;
// Specifying -gputasks requires specifying everything.
if (pmeTarget == TaskTarget::Auto)
{
- GMX_THROW(InconsistentInputError(formatString(g_specifyEverythingFormatString, "all of -nb, -pme, and -ntmpi"))); // TODO ntmpi?
+ GMX_THROW(InconsistentInputError(formatString(
+ g_specifyEverythingFormatString, "all of -nb, -pme, and -ntmpi"))); // TODO ntmpi?
}
return true;
if (pmeTarget == TaskTarget::Gpu)
{
- if (((numRanksPerSimulation > 1) && (numPmeRanksPerSimulation == 0)) ||
- (numPmeRanksPerSimulation > 1))
+ if (((numRanksPerSimulation > 1) && (numPmeRanksPerSimulation == 0))
+ || (numPmeRanksPerSimulation > 1))
{
- GMX_THROW(NotImplementedError
- ("PME tasks were required to run on GPUs, but that is not implemented with "
- "more than one PME rank. Use a single rank simulation, or a separate PME rank, "
- "or permit PME tasks to be assigned to the CPU."));
+ GMX_THROW(NotImplementedError(
+ "PME tasks were required to run on GPUs, but that is not implemented with "
+ "more than one PME rank. Use a single rank simulation, or a separate PME rank, "
+ "or permit PME tasks to be assigned to the CPU."));
}
return true;
}
{
if (bondedTarget == TaskTarget::Gpu)
{
- GMX_THROW(InconsistentInputError
- ("Bonded interactions on the GPU were required, but not supported for these "
- "simulation settings. Change your settings, or do not require using GPUs."));
+ GMX_THROW(InconsistentInputError(
+ "Bonded interactions on the GPU were required, but not supported for these "
+ "simulation settings. Change your settings, or do not require using GPUs."));
}
return false;
{
if (bondedTarget == TaskTarget::Gpu)
{
- GMX_THROW(InconsistentInputError
- ("Bonded interactions on the GPU were required, but this requires that "
- "short-ranged non-bonded interactions are also run on the GPU. Change "
- "your settings, or do not require using GPUs."));
+ GMX_THROW(InconsistentInputError(
+ "Bonded interactions on the GPU were required, but this requires that "
+ "short-ranged non-bonded interactions are also run on the GPU. Change "
+ "your settings, or do not require using GPUs."));
}
return false;
// (It would be better to dynamically assign bondeds based on timings)
// Note that here we assume that the auto setting of PME ranks will not
// choose seperate PME ranks when nonBonded are assigned to the GPU.
- bool usingOurCpuForPmeOrEwald = (usingLJPme || (usingElecPmeOrEwald && !useGpuForPme && numPmeRanksPerSimulation <= 0));
+ bool usingOurCpuForPmeOrEwald =
+ (usingLJPme || (usingElecPmeOrEwald && !useGpuForPme && numPmeRanksPerSimulation <= 0));
return gpusWereDetected && usingOurCpuForPmeOrEwald;
}
const bool useGpuForNonbonded,
const TaskTarget updateTarget,
const bool gpusWereDetected,
- const t_inputrec &inputrec,
+ const t_inputrec& inputrec,
const bool haveVSites,
const bool useEssentialDynamics,
const bool doOrientationRestraints,
// 2. Non-bonded interactions are on the GPU.
if (!(useGpuForPme || useGpuForNonbonded))
{
- errorMessage += "Either PME or short-ranged non-bonded interaction tasks must run on the GPU.\n";
+ errorMessage +=
+ "Either PME or short-ranged non-bonded interaction tasks must run on the GPU.\n";
}
if (!gpusWereDetected)
{
{
if (updateTarget == TaskTarget::Gpu)
{
- std::string prefix = gmx::formatString("Update task on the GPU was required,\n"
- "but the following condition(s) were not satisfied:\n");
+ std::string prefix = gmx::formatString(
+ "Update task on the GPU was required,\n"
+ "but the following condition(s) were not satisfied:\n");
GMX_THROW(InconsistentInputError((prefix + errorMessage).c_str()));
}
return false;
}
- return ((forceGpuUpdateDefaultOn && updateTarget == TaskTarget::Auto) || (updateTarget == TaskTarget::Gpu));
+ return ((forceGpuUpdateDefaultOn && updateTarget == TaskTarget::Auto)
+ || (updateTarget == TaskTarget::Gpu));
}
-} // namespace gmx
+} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff