/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/ |
H A D | commrec.h | 135 inline bool thisRankHasDuty(const t_commrec* cr, int duty) in thisRankHasDuty() function 153 #define SIMMASTER(cr) ((MASTER(cr) && thisRankHasDuty((cr), DUTY_PP)) || !PAR(cr))
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/ |
H A D | runner.cpp | 641 if (thisRankHasDuty(cr, DUTY_PP) && DOMAINDECOMP(cr)) in finish_run() 652 …wallcycle_scale_by_num_threads(wcycle, thisRankHasDuty(cr, DUTY_PME) && !thisRankHasDuty(cr, DUTY_… in finish_run() 1144 useGpuForPme, thisRankHasDuty(cr, DUTY_PP), in mdrunner() 1147 EEL_PME(inputrec->coulombtype) && thisRankHasDuty(cr, DUTY_PME)); in mdrunner() 1237 … hw_opt.nthreads_omp, hw_opt.nthreads_omp_pme, !thisRankHasDuty(cr, DUTY_PP)); in mdrunner() 1272 if (DOMAINDECOMP(cr) && MASTER(cr) && thisRankHasDuty(cr, DUTY_PP) && GMX_THREAD_MPI in mdrunner() 1333 if (thisRankHasDuty(cr, DUTY_PP)) in mdrunner() 1428 GMX_ASSERT(thisRankHasDuty(cr, DUTY_PP) == (fr != nullptr), in mdrunner() 1462 if (thisRankHasDuty(cr, DUTY_PME)) in mdrunner() 1487 if (thisRankHasDuty(cr, DUTY_PP)) in mdrunner() [all …]
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H A D | runner.cpp.preplumed | 631 if (thisRankHasDuty(cr, DUTY_PP) && DOMAINDECOMP(cr)) 642 …wallcycle_scale_by_num_threads(wcycle, thisRankHasDuty(cr, DUTY_PME) && !thisRankHasDuty(cr, DUTY_… 1134 useGpuForPme, thisRankHasDuty(cr, DUTY_PP), 1137 EEL_PME(inputrec->coulombtype) && thisRankHasDuty(cr, DUTY_PME)); 1227 … hw_opt.nthreads_omp, hw_opt.nthreads_omp_pme, !thisRankHasDuty(cr, DUTY_PP)); 1262 if (DOMAINDECOMP(cr) && MASTER(cr) && thisRankHasDuty(cr, DUTY_PP) && GMX_THREAD_MPI 1323 if (thisRankHasDuty(cr, DUTY_PP)) 1418 GMX_ASSERT(thisRankHasDuty(cr, DUTY_PP) == (fr != nullptr), 1452 if (thisRankHasDuty(cr, DUTY_PME)) 1477 if (thisRankHasDuty(cr, DUTY_PP)) [all …]
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
H A D | runner.cpp | 670 if (thisRankHasDuty(cr, DUTY_PP) && DOMAINDECOMP(cr)) in finish_run() 681 …wallcycle_scale_by_num_threads(wcycle, thisRankHasDuty(cr, DUTY_PME) && !thisRankHasDuty(cr, DUTY_… in finish_run() 1195 useGpuForPme, thisRankHasDuty(cr, DUTY_PP), in mdrunner() 1198 EEL_PME(inputrec->coulombtype) && thisRankHasDuty(cr, DUTY_PME)); in mdrunner() 1295 if (DOMAINDECOMP(cr) && thisRankHasDuty(cr, DUTY_PP)) in mdrunner() 1385 if (DOMAINDECOMP(cr) && MASTER(cr) && thisRankHasDuty(cr, DUTY_PP) && GMX_THREAD_MPI in mdrunner() 1438 if (thisRankHasDuty(cr, DUTY_PP)) in mdrunner() 1549 GMX_ASSERT(thisRankHasDuty(cr, DUTY_PP) == (fr != nullptr), in mdrunner() 1588 if (thisRankHasDuty(cr, DUTY_PME)) in mdrunner() 1632 if (thisRankHasDuty(cr, DUTY_PP)) in mdrunner() [all …]
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H A D | mimic.cpp | 579 if (!thisRankHasDuty(cr, DUTY_PME)) in do_mimic()
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H A D | rerun.cpp | 701 if (!thisRankHasDuty(cr, DUTY_PME)) in do_rerun()
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H A D | md.cpp | 1273 && !thisRankHasDuty(cr, DUTY_PME)) in do_md() 1695 if (!thisRankHasDuty(cr, DUTY_PME)) in do_md()
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H A D | minimize.cpp | 405 … ir->nstcalcenergy, DOMAINDECOMP(cr), thisRankHasDuty(cr, DUTY_PME)); in init_em() 486 if (!thisRankHasDuty(cr, DUTY_PME)) in finish_em()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/ |
H A D | runner.cpp | 680 if (thisRankHasDuty(cr, DUTY_PP) && DOMAINDECOMP(cr)) in finish_run() 691 …wallcycle_scale_by_num_threads(wcycle, thisRankHasDuty(cr, DUTY_PME) && !thisRankHasDuty(cr, DUTY_… in finish_run() 1205 useGpuForPme, thisRankHasDuty(cr, DUTY_PP), in mdrunner() 1208 EEL_PME(inputrec->coulombtype) && thisRankHasDuty(cr, DUTY_PME)); in mdrunner() 1291 if (DOMAINDECOMP(cr) && thisRankHasDuty(cr, DUTY_PP)) in mdrunner() 1381 if (DOMAINDECOMP(cr) && MASTER(cr) && thisRankHasDuty(cr, DUTY_PP) && GMX_THREAD_MPI in mdrunner() 1434 if (thisRankHasDuty(cr, DUTY_PP)) in mdrunner() 1545 GMX_ASSERT(thisRankHasDuty(cr, DUTY_PP) == (fr != nullptr), in mdrunner() 1584 if (thisRankHasDuty(cr, DUTY_PME)) in mdrunner() 1628 if (thisRankHasDuty(cr, DUTY_PP)) in mdrunner() [all …]
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H A D | runner.cpp.preplumed | 670 if (thisRankHasDuty(cr, DUTY_PP) && DOMAINDECOMP(cr)) 681 …wallcycle_scale_by_num_threads(wcycle, thisRankHasDuty(cr, DUTY_PME) && !thisRankHasDuty(cr, DUTY_… 1195 useGpuForPme, thisRankHasDuty(cr, DUTY_PP), 1198 EEL_PME(inputrec->coulombtype) && thisRankHasDuty(cr, DUTY_PME)); 1281 if (DOMAINDECOMP(cr) && thisRankHasDuty(cr, DUTY_PP)) 1371 if (DOMAINDECOMP(cr) && MASTER(cr) && thisRankHasDuty(cr, DUTY_PP) && GMX_THREAD_MPI 1424 if (thisRankHasDuty(cr, DUTY_PP)) 1535 GMX_ASSERT(thisRankHasDuty(cr, DUTY_PP) == (fr != nullptr), 1574 if (thisRankHasDuty(cr, DUTY_PME)) 1618 if (thisRankHasDuty(cr, DUTY_PP)) [all …]
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H A D | md.cpp | 1475 && !thisRankHasDuty(cr, DUTY_PME)) in do_md() 1901 if (!thisRankHasDuty(cr, DUTY_PME)) in do_md()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/ |
H A D | runner.cpp | 981 !thisRankHasDuty(cr, DUTY_PP), in mdrunner() 1029 if (thisRankHasDuty(cr, DUTY_PP)) in mdrunner() 1050 if (EEL_PME(inputrec->coulombtype) && (thisRankHasDuty(cr, DUTY_PME))) in mdrunner() 1107 if (thisRankHasDuty(cr, DUTY_PP)) in mdrunner() 1159 if (thisRankHasDuty(cr, DUTY_PP)) in mdrunner() 1226 if (thisRankHasDuty(cr, DUTY_PP)) in mdrunner() 1300 …GMX_ASSERT(thisRankHasDuty(cr, DUTY_PP) == (fr != nullptr), "Double-checking that only PME-only ra… in mdrunner() 1322 if (thisRankHasDuty(cr, DUTY_PME)) in mdrunner() 1351 if (thisRankHasDuty(cr, DUTY_PP)) in mdrunner()
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H A D | runner.cpp.preplumed | 981 !thisRankHasDuty(cr, DUTY_PP), 1029 if (thisRankHasDuty(cr, DUTY_PP)) 1050 if (EEL_PME(inputrec->coulombtype) && (thisRankHasDuty(cr, DUTY_PME))) 1107 if (thisRankHasDuty(cr, DUTY_PP)) 1159 if (thisRankHasDuty(cr, DUTY_PP)) 1226 if (thisRankHasDuty(cr, DUTY_PP)) 1300 …GMX_ASSERT(thisRankHasDuty(cr, DUTY_PP) == (fr != nullptr), "Double-checking that only PME-only ra… 1322 if (thisRankHasDuty(cr, DUTY_PME)) 1351 if (thisRankHasDuty(cr, DUTY_PP))
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
H A D | gmx_omp_nthreads.cpp | 446 bSepPME = (thisRankHasDuty(cr, DUTY_PP) != thisRankHasDuty(cr, DUTY_PME)); in gmx_omp_nthreads_init()
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H A D | sim_util.cpp | 1075 … && (thisRankHasDuty(cr, DUTY_PME) || runScheduleWork->simulationWork.useGpuPmePpCommunication)) in setupGpuForceReductions() 1077 void* forcePtr = thisRankHasDuty(cr, DUTY_PME) ? pme_gpu_get_device_f(fr->pmedata) in setupGpuForceReductions() 1083 (thisRankHasDuty(cr, DUTY_PME) ? pme_gpu_get_f_ready_synchronizer(fr->pmedata) in setupGpuForceReductions() 1167 simulationWork, thisRankHasDuty(cr, DUTY_PME)); in do_force() 1171 simulationWork.useGpuPme && thisRankHasDuty(cr, DUTY_PME) && stepWork.computeSlowForces; in do_force() 1223 !thisRankHasDuty(cr, DUTY_PME) && !simulationWork.useGpuPmePpCommunication; in do_force() 1242 …if (GMX_MPI && !thisRankHasDuty(cr, DUTY_PME) && !pmeSendCoordinatesFromGpu && stepWork.computeSlo… in do_force() 1285 if (!thisRankHasDuty(cr, DUTY_PME) && pmeSendCoordinatesFromGpu) in do_force() 1597 if (DOMAINDECOMP(cr) && !thisRankHasDuty(cr, DUTY_PME)) in do_force() 1987 if (PAR(cr) && !thisRankHasDuty(cr, DUTY_PME) && stepWork.computeSlowForces in do_force() [all …]
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H A D | resethandler.cpp | 209 if (!thisRankHasDuty(cr, DUTY_PME)) in resetCountersImpl()
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H A D | force.cpp | 117 && thisRankHasDuty(cr, DUTY_PME) in calculateLongRangeNonbondeds()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdlib/ |
H A D | sim_util.cpp | 1081 … && (thisRankHasDuty(cr, DUTY_PME) || runScheduleWork->simulationWork.useGpuPmePpCommunication)) in setupGpuForceReductions() 1083 void* forcePtr = thisRankHasDuty(cr, DUTY_PME) ? pme_gpu_get_device_f(fr->pmedata) in setupGpuForceReductions() 1089 (thisRankHasDuty(cr, DUTY_PME) ? pme_gpu_get_f_ready_synchronizer(fr->pmedata) in setupGpuForceReductions() 1173 simulationWork, thisRankHasDuty(cr, DUTY_PME)); in do_force() 1177 simulationWork.useGpuPme && thisRankHasDuty(cr, DUTY_PME) && stepWork.computeSlowForces; in do_force() 1229 !thisRankHasDuty(cr, DUTY_PME) && !simulationWork.useGpuPmePpCommunication; in do_force() 1248 …if (GMX_MPI && !thisRankHasDuty(cr, DUTY_PME) && !pmeSendCoordinatesFromGpu && stepWork.computeSlo… in do_force() 1291 if (!thisRankHasDuty(cr, DUTY_PME) && pmeSendCoordinatesFromGpu) in do_force() 1596 if (DOMAINDECOMP(cr) && !thisRankHasDuty(cr, DUTY_PME)) in do_force() 1994 if (PAR(cr) && !thisRankHasDuty(cr, DUTY_PME) && stepWork.computeSlowForces in do_force() [all …]
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H A D | sim_util.cpp.preplumed | 1075 … && (thisRankHasDuty(cr, DUTY_PME) || runScheduleWork->simulationWork.useGpuPmePpCommunication)) 1077 void* forcePtr = thisRankHasDuty(cr, DUTY_PME) ? pme_gpu_get_device_f(fr->pmedata) 1083 (thisRankHasDuty(cr, DUTY_PME) ? pme_gpu_get_f_ready_synchronizer(fr->pmedata) 1167 simulationWork, thisRankHasDuty(cr, DUTY_PME)); 1171 simulationWork.useGpuPme && thisRankHasDuty(cr, DUTY_PME) && stepWork.computeSlowForces; 1223 !thisRankHasDuty(cr, DUTY_PME) && !simulationWork.useGpuPmePpCommunication; 1242 …if (GMX_MPI && !thisRankHasDuty(cr, DUTY_PME) && !pmeSendCoordinatesFromGpu && stepWork.computeSlo… 1285 if (!thisRankHasDuty(cr, DUTY_PME) && pmeSendCoordinatesFromGpu) 1590 if (DOMAINDECOMP(cr) && !thisRankHasDuty(cr, DUTY_PME)) 1980 if (PAR(cr) && !thisRankHasDuty(cr, DUTY_PME) && stepWork.computeSlowForces [all …]
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/domdec/ |
H A D | domdec.cpp | 1102 if (!thisRankHasDuty(cr, DUTY_PP) || gpu_id < 0) in dd_setup_dlb_resource_sharing() 1382 if (thisRankHasDuty(cr, DUTY_PP)) in make_pp_communicator() 1436 if (thisRankHasDuty(cr, DUTY_PP)) in receive_ddindex2simnodeid() 1596 thisRankHasDuty(cr, DUTY_PP) ? "particle-particle" : "PME-mesh"); in split_communicator() 1656 if (thisRankHasDuty(cr, DUTY_PP)) in setupGroupCommunication() 1672 if (!thisRankHasDuty(cr, DUTY_PME)) in setupGroupCommunication() 3038 if (thisRankHasDuty(cr_, DUTY_PP)) in build()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdlib/ |
H A D | force.cpp | 195 && thisRankHasDuty(cr, DUTY_PME) in do_force_lowlevel()
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H A D | force.cpp.preplumed | 189 && thisRankHasDuty(cr, DUTY_PME)
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/ |
H A D | simulatoralgorithm.cpp | 241 if (!thisRankHasDuty(cr, DUTY_PME)) in simulatorTeardown()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdlib/ |
H A D | force.cpp | 443 thisRankHasDuty(cr, DUTY_PME) && (pme_run_mode(fr->pmedata) == PmeRunMode::CPU)) in do_force_lowlevel()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/ewald/ |
H A D | pme_load_balancing.cpp | 227 pme_lb->bSepPMERanks = !thisRankHasDuty(cr, DUTY_PME); in pme_loadbal_init()
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