/dports/science/gromacs/gromacs-2021.4/src/gromacs/restraint/ |
H A D | restraintmdmodule_impl.h | 135 if (DOMAINDECOMP(&cr)) // Domain decomposition in centerOfMass()
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H A D | restraintmdmodule.cpp | 118 if (DOMAINDECOMP(&cr)) in calculateForces()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdlib/ |
H A D | force.cpp.preplumed | 180 set_pbc_dd(&pbc, fr->ePBC, DOMAINDECOMP(cr) ? cr->dd->nc : nullptr, TRUE, box); 185 DOMAINDECOMP(cr) ? cr->dd->globalAtomIndices.data() : nullptr, stepWork); 296 DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0, 297 DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0, nrnb, wcycle,
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/ |
H A D | domdechelper.cpp | 99 GMX_ASSERT(DOMAINDECOMP(cr), "Domain decomposition Helper constructed in non-DD simulation"); in DomDecHelper()
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H A D | freeenergyperturbationdata.cpp | 158 if (DOMAINDECOMP(cr)) in restoreCheckpointState()
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H A D | parrinellorahmanbarostat.cpp | 266 if (DOMAINDECOMP(cr)) in restoreCheckpointState()
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H A D | simulatoralgorithm.cpp | 303 if (DOMAINDECOMP(cr) && wcycle) in postStep() 501 if (DOMAINDECOMP(legacySimulatorData_->cr)) in build()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdlib/ |
H A D | force.cpp.preplumed | 333 set_pbc_dd(&pbc, fr->ePBC, DOMAINDECOMP(cr) ? cr->dd->nc : nullptr, 341 DOMAINDECOMP(cr) ? cr->dd->globalAtomIndices.data() : nullptr, 463 if (DOMAINDECOMP(cr)) 477 DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0, 478 DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0, 559 RF_excl_correction(fr, graph, md, excl, DOMAINDECOMP(cr),
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
H A D | constr.cpp | 267 if (DOMAINDECOMP(cr)) in write_constr_pdb() 452 …pbc_null = set_pbc_dd(&pbc, ir.pbcType, DOMAINDECOMP(cr) ? cr->dd->numCells : nullptr, FALSE, box); in apply() 1071 DOMAINDECOMP(cr) && ddHaveSplitConstraints(*cr->dd), ir.nLincsIter, in Impl() 1077 if (DOMAINDECOMP(cr) && ddHaveSplitConstraints(*cr->dd)) in Impl()
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H A D | forcerec.cpp | 1039 if (!DOMAINDECOMP(cr)) in init_forcerec() 1069 GMX_RELEASE_ASSERT(!DOMAINDECOMP(cr) || dd_moleculesAreAlwaysWhole(*cr->dd), in init_forcerec() 1331 if (!DOMAINDECOMP(cr)) in init_forcerec() 1336 if (!DOMAINDECOMP(cr)) in init_forcerec()
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/dports/science/plumed/plumed2-2.7.2/patches/ |
H A D | gromacs-4.5.7.diff | 75 + if(DOMAINDECOMP(cr)) { 84 + if(DOMAINDECOMP(cr)) { 99 + if(DOMAINDECOMP(cr)) {
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
H A D | shellfc.cpp | 561 if (DOMAINDECOMP(cr)) in make_local_shells() 849 if (DOMAINDECOMP(cr)) in init_adir() 964 if (DOMAINDECOMP(cr)) in relax_shell_flexcon() 1000 if (bDoNS && inputrec->pbcType != PbcType::No && !DOMAINDECOMP(cr)) in relax_shell_flexcon()
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H A D | runner.cpp | 670 if (thisRankHasDuty(cr, DUTY_PP) && DOMAINDECOMP(cr)) in finish_run() 973 broadcastStateWithoutDynamics(cr->mpiDefaultCommunicator, DOMAINDECOMP(cr), PAR(cr), 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() 1694 if (DOMAINDECOMP(cr)) in mdrunner()
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H A D | replicaexchange.cpp | 1278 if (DOMAINDECOMP(cr)) in replica_exchange() 1289 if (DOMAINDECOMP(cr)) in replica_exchange() 1328 if (!DOMAINDECOMP(cr)) in replica_exchange()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/listed_forces/ |
H A D | disre.cpp | 384 if (cr && DOMAINDECOMP(cr)) in calc_disres_R_6() 403 if (DOMAINDECOMP(cr)) in calc_disres_R_6()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/ |
H A D | minimize.cpp.preplumed | 295 if (la_max >= 0 && DOMAINDECOMP(cr)) 395 DOMAINDECOMP(cr)); 411 if (DOMAINDECOMP(cr)) 558 if (DOMAINDECOMP(cr)) 610 if (DOMAINDECOMP(cr) && s1->ddp_count != cr->dd->ddp_count) 680 if (DOMAINDECOMP(cr)) 691 if (DOMAINDECOMP(cr)) 860 if (DOMAINDECOMP(cr) && bNS) 880 DOMAINDECOMP(cr) ? 883 DOMAINDECOMP(cr) ? [all …]
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H A D | md.cpp.preplumed | 278 ir->nstcalcenergy, DOMAINDECOMP(cr)); 299 if (DOMAINDECOMP(cr)) 658 …DdOpenBalanceRegionBeforeForceComputation ddOpenBalanceRegion = (DOMAINDECOMP(cr) ? DdOpenBalanc… 659 …DdCloseBalanceRegionAfterForceComputation ddCloseBalanceRegion = (DOMAINDECOMP(cr) ? DdCloseBalan… 760 if (DOMAINDECOMP(cr) && bMasterState) 765 if (DOMAINDECOMP(cr)) 1422 if (bNeedRepartition && DOMAINDECOMP(cr)) 1437 if ( (bExchanged || bNeedRepartition) && DOMAINDECOMP(cr) ) 1474 if (DOMAINDECOMP(cr) && wcycle)
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H A D | replicaexchange.cpp | 1365 if (DOMAINDECOMP(cr)) in replica_exchange() 1377 if (DOMAINDECOMP(cr)) in replica_exchange() 1417 if (!DOMAINDECOMP(cr)) in replica_exchange()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/ |
H A D | minimize.cpp.preplumed | 305 if (la_max >= 0 && DOMAINDECOMP(cr)) 392 ir->nstcalcenergy, DOMAINDECOMP(cr)); 410 if (DOMAINDECOMP(cr)) 539 if (DOMAINDECOMP(cr)) 592 if (DOMAINDECOMP(cr) && s1->ddp_count != cr->dd->ddp_count) 604 if (DOMAINDECOMP(cr) && s2->cg_gl.size() != s1->cg_gl.size()) 662 if (DOMAINDECOMP(cr)) 673 if (DOMAINDECOMP(cr)) 834 if (DOMAINDECOMP(cr) && bNS) 991 if (!DOMAINDECOMP(cr) [all …]
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H A D | replicaexchange.cpp | 1375 if (DOMAINDECOMP(cr)) in replica_exchange() 1386 if (DOMAINDECOMP(cr)) in replica_exchange() 1425 if (!DOMAINDECOMP(cr)) in replica_exchange()
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H A D | md.cpp.preplumed | 299 ir->nstcalcenergy, DOMAINDECOMP(cr)); 318 if (DOMAINDECOMP(cr)) 356 GMX_RELEASE_ASSERT(!DOMAINDECOMP(cr) || ddUsesUpdateGroups(*cr->dd) || constr == nullptr 837 if (DOMAINDECOMP(cr) && bMasterState) 842 if (DOMAINDECOMP(cr)) 1260 if (bNS && (bFirstStep || DOMAINDECOMP(cr))) 1581 if (bNeedRepartition && DOMAINDECOMP(cr)) 1594 if ((bExchanged || bNeedRepartition) && DOMAINDECOMP(cr)) 1627 if (DOMAINDECOMP(cr) && wcycle)
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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() 983 broadcastStateWithoutDynamics(cr->mpiDefaultCommunicator, DOMAINDECOMP(cr), PAR(cr), 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() 1685 if (DOMAINDECOMP(cr)) in mdrunner()
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H A D | minimize.cpp.preplumed | 315 if (la_max >= 0 && DOMAINDECOMP(cr)) 421 if (DOMAINDECOMP(cr)) 544 if (DOMAINDECOMP(cr)) 598 if (DOMAINDECOMP(cr) && s1->ddp_count != cr->dd->ddp_count) 610 if (DOMAINDECOMP(cr) && s2->cg_gl.size() != s1->cg_gl.size()) 668 if (DOMAINDECOMP(cr)) 679 if (DOMAINDECOMP(cr)) 817 if (bFirst || (DOMAINDECOMP(cr) && ems->s.ddp_count < cr->dd->ddp_count)) 836 if (DOMAINDECOMP(cr) && bNS) 999 if (!DOMAINDECOMP(cr) [all …]
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H A D | replicaexchange.cpp | 1373 if (DOMAINDECOMP(cr)) in replica_exchange() 1384 if (DOMAINDECOMP(cr)) in replica_exchange() 1423 if (!DOMAINDECOMP(cr)) in replica_exchange()
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H A D | md.cpp.preplumed | 312 ir->nstcalcenergy, DOMAINDECOMP(cr), useGpuForPme); 333 if (DOMAINDECOMP(cr)) 365 GMX_RELEASE_ASSERT(!DOMAINDECOMP(cr) || ddUsesUpdateGroups(*cr->dd) || constr == nullptr 823 if (DOMAINDECOMP(cr) && bMasterState) 828 if (DOMAINDECOMP(cr)) 1262 if (bNS && (bFirstStep || DOMAINDECOMP(cr))) 1618 if (bNeedRepartition && DOMAINDECOMP(cr)) 1631 if ((bExchanged || bNeedRepartition) && DOMAINDECOMP(cr)) 1664 if (DOMAINDECOMP(cr) && wcycle)
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