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Searched refs:DOMAINDECOMP (Results 26 – 50 of 71) sorted by relevance

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/dports/science/gromacs/gromacs-2021.4/src/gromacs/restraint/
H A Drestraintmdmodule_impl.h135 if (DOMAINDECOMP(&cr)) // Domain decomposition in centerOfMass()
H A Drestraintmdmodule.cpp118 if (DOMAINDECOMP(&cr)) in calculateForces()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdlib/
H A Dforce.cpp.preplumed180 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,
/dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/
H A Ddomdechelper.cpp99 GMX_ASSERT(DOMAINDECOMP(cr), "Domain decomposition Helper constructed in non-DD simulation"); in DomDecHelper()
H A Dfreeenergyperturbationdata.cpp158 if (DOMAINDECOMP(cr)) in restoreCheckpointState()
H A Dparrinellorahmanbarostat.cpp266 if (DOMAINDECOMP(cr)) in restoreCheckpointState()
H A Dsimulatoralgorithm.cpp303 if (DOMAINDECOMP(cr) && wcycle) in postStep()
501 if (DOMAINDECOMP(legacySimulatorData_->cr)) in build()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdlib/
H A Dforce.cpp.preplumed333 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),
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/
H A Dconstr.cpp267 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()
H A Dforcerec.cpp1039 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()
/dports/science/plumed/plumed2-2.7.2/patches/
H A Dgromacs-4.5.7.diff75 + if(DOMAINDECOMP(cr)) {
84 + if(DOMAINDECOMP(cr)) {
99 + if(DOMAINDECOMP(cr)) {
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/
H A Dshellfc.cpp561 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()
H A Drunner.cpp670 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()
H A Dreplicaexchange.cpp1278 if (DOMAINDECOMP(cr)) in replica_exchange()
1289 if (DOMAINDECOMP(cr)) in replica_exchange()
1328 if (!DOMAINDECOMP(cr)) in replica_exchange()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/listed_forces/
H A Ddisre.cpp384 if (cr && DOMAINDECOMP(cr)) in calc_disres_R_6()
403 if (DOMAINDECOMP(cr)) in calc_disres_R_6()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/
H A Dminimize.cpp.preplumed295 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 …]
H A Dmd.cpp.preplumed278 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)
H A Dreplicaexchange.cpp1365 if (DOMAINDECOMP(cr)) in replica_exchange()
1377 if (DOMAINDECOMP(cr)) in replica_exchange()
1417 if (!DOMAINDECOMP(cr)) in replica_exchange()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/
H A Dminimize.cpp.preplumed305 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 …]
H A Dreplicaexchange.cpp1375 if (DOMAINDECOMP(cr)) in replica_exchange()
1386 if (DOMAINDECOMP(cr)) in replica_exchange()
1425 if (!DOMAINDECOMP(cr)) in replica_exchange()
H A Dmd.cpp.preplumed299 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)
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/
H A Drunner.cpp680 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()
H A Dminimize.cpp.preplumed315 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 …]
H A Dreplicaexchange.cpp1373 if (DOMAINDECOMP(cr)) in replica_exchange()
1384 if (DOMAINDECOMP(cr)) in replica_exchange()
1423 if (!DOMAINDECOMP(cr)) in replica_exchange()
H A Dmd.cpp.preplumed312 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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