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37 * \brief Implements high-level PME GPU functions which do not require GPU framework-specific code.
39 * \author Aleksei Iupinov <a.yupinov@gmail.com>
40 * \ingroup module_ewald
45 #include "gromacs/ewald/pme.h"
46 #include "gromacs/utility/exceptions.h"
47 #include "gromacs/utility/fatalerror.h"
48 #include "gromacs/utility/gmxassert.h"
50 #include "pme-gpu-internal.h"
52 #include "pme-internal.h"
53 #include "pme-solve.h"
55 bool pme_gpu_task_enabled(const gmx_pme_t *pme)
57 return (pme != nullptr) && (pme->runMode != PmeRunMode::CPU);
60 void pme_gpu_reset_timings(const gmx_pme_t *pme)
62 if (pme_gpu_active(pme))
64 pme_gpu_reset_timings(pme->gpu);
68 void pme_gpu_get_timings(const gmx_pme_t *pme, gmx_wallclock_gpu_pme_t *timings)
70 if (pme_gpu_active(pme))
72 pme_gpu_get_timings(pme->gpu, timings);
76 void pme_gpu_get_results(const gmx_pme_t *pme,
77 gmx_wallcycle_t wcycle,
81 GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
83 const bool haveComputedEnergyAndVirial = pme->gpu->settings.stepFlags & GMX_PME_CALC_ENER_VIR;
84 const bool haveComputedForces = pme->gpu->settings.stepFlags & GMX_PME_CALC_F;
86 // The wallcycle hierarchy is messy - we pause ewcFORCE just to exclude the PME GPU sync time
87 wallcycle_stop(wcycle, ewcFORCE);
89 wallcycle_start(wcycle, ewcWAIT_GPU_PME_GATHER);
90 pme_gpu_finish_step(pme->gpu, haveComputedForces, haveComputedEnergyAndVirial);
91 wallcycle_stop(wcycle, ewcWAIT_GPU_PME_GATHER);
93 wallcycle_start_nocount(wcycle, ewcFORCE);
95 if (haveComputedEnergyAndVirial)
99 if (pme_gpu_performs_solve(pme->gpu))
101 pme_gpu_get_energy_virial(pme->gpu, energy_q, vir_q);
105 get_pme_ener_vir_q(pme->solve_work, pme->nthread, energy_q, vir_q);
113 /* No additional haveComputedForces code since forces are copied to the output host buffer with no transformation. */