/dports/science/gromacs/gromacs-2021.4/src/gromacs/ewald/ |
H A D | pme_pp.cpp | 164 MPI_Isend(cnb, sizeof(*cnb), MPI_BYTE, dd->pme_nodeid, eCommType_CNB, cr->mpi_comm_mysim, in gmx_pme_send_coeffs_coords() 172 MPI_Isend(&n, sizeof(n), MPI_BYTE, dd->pme_nodeid, eCommType_CNB, cr->mpi_comm_mysim, in gmx_pme_send_coeffs_coords() 183 cr->mpi_comm_mysim, &dd->req_pme[dd->nreq_pme++]); in gmx_pme_send_coeffs_coords() 188 cr->mpi_comm_mysim, &dd->req_pme[dd->nreq_pme++]); in gmx_pme_send_coeffs_coords() 193 cr->mpi_comm_mysim, &dd->req_pme[dd->nreq_pme++]); in gmx_pme_send_coeffs_coords() 198 cr->mpi_comm_mysim, &dd->req_pme[dd->nreq_pme++]); in gmx_pme_send_coeffs_coords() 203 cr->mpi_comm_mysim, &dd->req_pme[dd->nreq_pme++]); in gmx_pme_send_coeffs_coords() 208 cr->mpi_comm_mysim, &dd->req_pme[dd->nreq_pme++]); in gmx_pme_send_coeffs_coords() 231 cr->mpi_comm_mysim, &dd->req_pme[dd->nreq_pme++]); in gmx_pme_send_coeffs_coords() 337 … MPI_Send(&cnb, sizeof(cnb), MPI_BYTE, cr->dd->pme_nodeid, eCommType_CNB, cr->mpi_comm_mysim); in gmx_pme_send_switchgrid() [all …]
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H A D | pme_only.cpp | 114 MPI_Comm mpi_comm_mysim; /**< MPI communicator for this simulation */ member 151 pme_pp->mpi_comm_mysim = cr->mpi_comm_mysim; in gmx_pme_pp_init() 278 pme_pp->mpi_comm_mysim, MPI_STATUS_IGNORE); in gmx_pme_recv_coeffs_coords() 335 eCommType_CNB, pme_pp->mpi_comm_mysim, &pme_pp->req[messages++]); in gmx_pme_recv_coeffs_coords() 403 … sender.rankId, q, pme_pp->mpi_comm_mysim, &pme_pp->req[messages++]); in gmx_pme_recv_coeffs_coords() 464 … eCommType_COORD, pme_pp->mpi_comm_mysim, &pme_pp->req[messages++]); in gmx_pme_recv_coeffs_coords() 533 pme_pp->mpi_comm_mysim, &pme_pp->req[*messages]); in sendFToPP() 585 MPI_Isend(&cve, sizeof(cve), MPI_BYTE, pme_pp->peerRankId, 1, pme_pp->mpi_comm_mysim, in gmx_pme_send_force_vir_ener() 643 deviceStreamManager->stream(gmx::DeviceStreamType::Pme), pme_pp->mpi_comm_mysim, in gmx_pmeonly() 646 deviceStreamManager->stream(gmx::DeviceStreamType::Pme), pme_pp->mpi_comm_mysim, in gmx_pmeonly()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/ |
H A D | legacymdrunoptions.cpp | 165 MPI_Comm_split(MPI_COMM_WORLD, ms->sim, cr->sim_nodeid, &cr->mpi_comm_mysim); in updateFromCommandLine() 166 cr->mpi_comm_mygroup = cr->mpi_comm_mysim; in updateFromCommandLine() 167 MPI_Comm_rank(cr->mpi_comm_mysim, &cr->sim_nodeid); in updateFromCommandLine()
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H A D | legacymdrunoptions.cpp.preplumed | 165 MPI_Comm_split(MPI_COMM_WORLD, ms->sim, cr->sim_nodeid, &cr->mpi_comm_mysim); 166 cr->mpi_comm_mygroup = cr->mpi_comm_mysim; 167 MPI_Comm_rank(cr->mpi_comm_mysim, &cr->sim_nodeid);
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H A D | runner.cpp | 796 gmx_fatal_collective(FARGS, cr->mpi_comm_mysim, MASTER(cr), in mdrunner() 1086 MPI_Barrier(cr->mpi_comm_mysim); in mdrunner() 1097 MPI_Barrier(cr->mpi_comm_mysim); in mdrunner()
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H A D | runner.cpp.preplumed | 796 gmx_fatal_collective(FARGS, cr->mpi_comm_mysim, MASTER(cr), 1086 MPI_Barrier(cr->mpi_comm_mysim); 1097 MPI_Barrier(cr->mpi_comm_mysim);
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H A D | minimize.cpp | 511 plumed_cmd(plumedmain,"GREX setMPIIntracomm",&cr->mpi_comm_mysim); in init_em() 520 plumed_cmd(plumedmain,"setMPIComm",&cr->mpi_comm_mysim); in init_em()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/domdec/ |
H A D | gpuhaloexchange_impl.cu | 462 MPI_Comm mpi_comm_mysim, in Impl() argument 475 mpi_comm_mysim_(mpi_comm_mysim), in Impl() 508 MPI_Comm mpi_comm_mysim, in GpuHaloExchange() argument 514 …impl_(new Impl(dd, dimIndex, mpi_comm_mysim, deviceContext, localStream, nonLocalStream, pulse, wc… in GpuHaloExchange()
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H A D | gpuhaloexchange.h | 95 MPI_Comm mpi_comm_mysim,
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H A D | gpuhaloexchange_impl.cuh | 85 MPI_Comm mpi_comm_mysim,
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H A D | domdec.cpp | 712 MPI_Cart_rank(cr->mpi_comm_mysim, coords, &nodeid); in ddcoord2simnodeid() 752 MPI_Cart_coords(cr->mpi_comm_mysim, sim_nodeid, DIM, coord); in dd_simnode2pmenode() 757 MPI_Cart_rank(cr->mpi_comm_mysim, coord_pme, &pmenode); in dd_simnode2pmenode() 863 MPI_Cart_coords(cr->mpi_comm_mysim, cr->sim_nodeid, DIM, coords); in receive_vir_ener() 868 MPI_Cart_rank(cr->mpi_comm_mysim, coords, &rank); in receive_vir_ener() 1371 cr->mpi_comm_mysim = cr->mpi_comm_mygroup; in make_pp_communicator() 1388 cr->mpi_comm_mysim); in make_pp_communicator() 1442 cr->mpi_comm_mysim); in receive_ddindex2simnodeid() 1537 cr->mpi_comm_mysim = comm_cart; in split_communicator() 1557 MPI_Comm_split(cr->mpi_comm_mysim, getThisRankDuties(cr), in split_communicator() [all …]
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxlib/ |
H A D | network.cpp | 93 cr->mpi_comm_mysim = MPI_COMM_NULL; in init_commrec() 116 bool mySimIsMyGroup = (cr->mpi_comm_mysim == cr->mpi_comm_mygroup); in done_commrec() 117 if (cr->mpi_comm_mysim != MPI_COMM_NULL && cr->mpi_comm_mysim != MPI_COMM_WORLD) in done_commrec()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrunutility/tests/ |
H A D | threadaffinitytest.cpp | 78 cr_->mpi_comm_mysim = MPI_COMM_WORLD; in ThreadAffinityTestHelper()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
H A D | gmx_omp_nthreads.cpp | 388 MPI_Allreduce(buf_in, buf_out, 4, MPI_INT, MPI_MAX, cr->mpi_comm_mysim); in reportOpenmpSettings() 456 MPI_Barrier(cr->mpi_comm_mysim); in gmx_omp_nthreads_init()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/ |
H A D | commrec.h | 92 MPI_Comm mpi_comm_mysim; /* communicator including all ranks of member
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
H A D | runner.cpp | 635 MPI_Allreduce(nrnb->n, nrnb_tot->n, eNRNB, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim); in finish_run() 651 cr->mpi_comm_mysim); in finish_run() 656 1, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim); in finish_run() 1051 PAR(cr) ? NumRanks::Multiple : NumRanks::Single, cr->mpi_comm_mysim, ms, disresdata, in mdrunner() 1424 gmx_bcast(sizeof(reset_counters), &reset_counters, cr->mpi_comm_mysim); in mdrunner() 1470 cr->mpi_comm_mysim, cr->dd->pme_nodeid, deviceStreamManager->context(), in mdrunner() 1584 gmx_bcast(sizeof(nChargePerturbed), &nChargePerturbed, cr->mpi_comm_mysim); in mdrunner() 1585 gmx_bcast(sizeof(nTypePerturbed), &nTypePerturbed, cr->mpi_comm_mysim); in mdrunner()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/ |
H A D | runner.cpp | 645 MPI_Allreduce(nrnb->n, nrnb_tot->n, eNRNB, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim); in finish_run() 661 cr->mpi_comm_mysim); in finish_run() 666 1, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim); in finish_run() 1061 PAR(cr) ? NumRanks::Multiple : NumRanks::Single, cr->mpi_comm_mysim, ms, disresdata, in mdrunner() 1420 gmx_bcast(sizeof(reset_counters), &reset_counters, cr->mpi_comm_mysim); in mdrunner() 1466 cr->mpi_comm_mysim, cr->dd->pme_nodeid, deviceStreamManager->context(), in mdrunner() 1580 gmx_bcast(sizeof(nChargePerturbed), &nChargePerturbed, cr->mpi_comm_mysim); in mdrunner() 1581 gmx_bcast(sizeof(nTypePerturbed), &nTypePerturbed, cr->mpi_comm_mysim); in mdrunner()
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H A D | runner.cpp.preplumed | 635 MPI_Allreduce(nrnb->n, nrnb_tot->n, eNRNB, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim); 651 cr->mpi_comm_mysim); 656 1, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim); 1051 PAR(cr) ? NumRanks::Multiple : NumRanks::Single, cr->mpi_comm_mysim, ms, disresdata, 1410 gmx_bcast(sizeof(reset_counters), &reset_counters, cr->mpi_comm_mysim); 1456 cr->mpi_comm_mysim, cr->dd->pme_nodeid, deviceStreamManager->context(), 1570 gmx_bcast(sizeof(nChargePerturbed), &nChargePerturbed, cr->mpi_comm_mysim); 1571 gmx_bcast(sizeof(nTypePerturbed), &nTypePerturbed, cr->mpi_comm_mysim);
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H A D | minimize.cpp | 494 plumed_cmd(plumedmain,"GREX setMPIIntracomm",&cr->mpi_comm_mysim); in init_em() 503 plumed_cmd(plumedmain,"setMPIComm",&cr->mpi_comm_mysim); in init_em()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/timing/ |
H A D | wallcycle.cpp | 647 MPI_Allreduce(cycles_n, buf, nsum + 1, MPI_DOUBLE, MPI_MAX, cr->mpi_comm_mysim); in wallcycle_sum() 662 MPI_Allreduce(cycles, cycles_sum.data(), nsum, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim); in wallcycle_sum() 675 MPI_Allreduce(cyc_all, buf_all, ewcNR * ewcNR, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim); in wallcycle_sum()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/ |
H A D | runner.cpp | 606 MPI_Allreduce(nrnb->n, nrnb_tot->n, eNRNB, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim); in finish_run() 622 cr->mpi_comm_mysim); in finish_run() 627 1, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim); in finish_run() 983 gmx_fatal_collective(FARGS, cr->mpi_comm_mysim, MASTER(cr), in mdrunner() 1366 cr->dd, cr->mpi_comm_mysim, streamLocal, streamNonLocal); in mdrunner()
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H A D | runner.cpp.preplumed | 596 MPI_Allreduce(nrnb->n, nrnb_tot->n, eNRNB, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim); 612 cr->mpi_comm_mysim); 617 1, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim); 973 gmx_fatal_collective(FARGS, cr->mpi_comm_mysim, MASTER(cr), 1356 cr->dd, cr->mpi_comm_mysim, streamLocal, streamNonLocal);
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/dports/science/plumed/plumed2-2.7.2/patches/ |
H A D | gromacs-4.5.7.diff | 78 + plumed_cmd(plumedmain,"GREX setMPIIntracomm",&cr->mpi_comm_mysim); 87 + plumed_cmd(plumedmain,"setMPIComm",&cr->mpi_comm_mysim);
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrunutility/ |
H A D | threadaffinity.cpp | 98 MPI_Reduce(&value, &globalValue, 1, MPI_INT, MPI_LOR, MASTERRANK(cr), cr->mpi_comm_mysim); in invalidWithinSimulation()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/taskassignment/ |
H A D | resourcedivision.cpp | 598 … MPI_Allreduce(count.data(), count_max.data(), count.size(), MPI_INT, MPI_MAX, cr->mpi_comm_mysim); in check_resource_division_efficiency()
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