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Searched refs:DOMAINDECOMP (Results 1 – 25 of 71) sorted by relevance

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/dports/science/gromacs/gromacs-2021.4/src/gromacs/ewald/
H A Dpme_load_balancing.cpp301 if (!PAR(cr) || (DOMAINDECOMP(cr) && DDMASTER(cr->dd))) in pme_loadbal_init()
330 if (pme_lb->bActive && DOMAINDECOMP(cr) && cr->dd->nnodes > 1 && bUseGPU) in pme_loadbal_init()
626 if (DOMAINDECOMP(cr)) in pme_load_balance()
701 if (DOMAINDECOMP(cr)) in pme_load_balance()
768 if (DOMAINDECOMP(cr) && pme_lb->stage > 0) in pme_load_balance()
935 if (!PAR(cr) || (DOMAINDECOMP(cr) && DDMASTER(cr->dd))) in pme_loadbal_do()
939 if (DOMAINDECOMP(cr)) in pme_loadbal_do()
972 GMX_ASSERT(DOMAINDECOMP(cr), "Domain decomposition should be active here"); in pme_loadbal_do()
1002 if (DOMAINDECOMP(cr) && dd_dlb_is_locked(cr->dd)) in pme_loadbal_do()
1023 if (DOMAINDECOMP(cr)) in pme_loadbal_do()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/
H A Dmd.cpp316 if (DOMAINDECOMP(cr)) in do_md()
623 if(DOMAINDECOMP(cr)) { in do_md()
632 if(DOMAINDECOMP(cr)) { in do_md()
644 if(DOMAINDECOMP(cr)) { in do_md()
828 if (DOMAINDECOMP(cr)) in do_md()
892 if (DOMAINDECOMP(cr)) { in do_md()
905 if (!DOMAINDECOMP(cr)) { in do_md()
909 if (DOMAINDECOMP(cr)) { in do_md()
935 if (DOMAINDECOMP(cr)) { in do_md()
949 if (!DOMAINDECOMP(cr)) { in do_md()
[all …]
H A Dminimize.cpp417 if (DOMAINDECOMP(cr)) in init_em()
508 if(DOMAINDECOMP(cr)) { in init_em()
517 if(DOMAINDECOMP(cr)) { in init_em()
532 if(DOMAINDECOMP(cr)) { in init_em()
603 if (DOMAINDECOMP(cr)) in write_em_traj()
725 if (DOMAINDECOMP(cr)) in do_em_step()
736 if (DOMAINDECOMP(cr)) in do_em_step()
905 if (DOMAINDECOMP(cr) && bNS) in run()
942 DOMAINDECOMP(cr) ? in run()
945 DOMAINDECOMP(cr) ? in run()
[all …]
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/
H A Dmimic.cpp241 ir->nstcalcenergy, DOMAINDECOMP(cr), in do_mimic()
258 if (DOMAINDECOMP(cr)) in do_mimic()
382 if (constructVsites && DOMAINDECOMP(cr)) in do_mimic()
397 if (DOMAINDECOMP(cr)) in do_mimic()
484 if (DOMAINDECOMP(cr)) in do_mimic()
556 if (DOMAINDECOMP(cr) && wcycle) in do_mimic()
H A Drerun.cpp298 ir->nstcalcenergy, DOMAINDECOMP(cr), in do_rerun()
313 if (DOMAINDECOMP(cr)) in do_rerun()
501 if (constructVsites && DOMAINDECOMP(cr)) in do_rerun()
513 if (DOMAINDECOMP(cr)) in do_rerun()
675 if (DOMAINDECOMP(cr) && wcycle) in do_rerun()
H A Dminimize.cpp316 if (la_max >= 0 && DOMAINDECOMP(cr)) in get_f_norm_max()
422 if (DOMAINDECOMP(cr)) in init_em()
545 if (DOMAINDECOMP(cr)) in write_em_traj()
599 if (DOMAINDECOMP(cr) && s1->ddp_count != cr->dd->ddp_count) in do_em_step()
611 if (DOMAINDECOMP(cr) && s2->cg_gl.size() != s1->cg_gl.size()) in do_em_step()
669 if (DOMAINDECOMP(cr)) in do_em_step()
680 if (DOMAINDECOMP(cr)) in do_em_step()
818 if (bFirst || (DOMAINDECOMP(cr) && ems->s.ddp_count < cr->dd->ddp_count)) in run()
837 if (DOMAINDECOMP(cr) && bNS) in run()
1000 if (!DOMAINDECOMP(cr) in pr_beta()
[all …]
H A Dmd.cpp312 ir->nstcalcenergy, DOMAINDECOMP(cr), useGpuForPme); in do_md()
333 if (DOMAINDECOMP(cr)) in do_md()
365 GMX_RELEASE_ASSERT(!DOMAINDECOMP(cr) || ddUsesUpdateGroups(*cr->dd) || constr == nullptr in do_md()
823 if (DOMAINDECOMP(cr) && bMasterState) in do_md()
828 if (DOMAINDECOMP(cr)) in do_md()
1262 if (bNS && (bFirstStep || DOMAINDECOMP(cr))) in do_md()
1618 if (bNeedRepartition && DOMAINDECOMP(cr)) in do_md()
1631 if ((bExchanged || bNeedRepartition) && DOMAINDECOMP(cr)) in do_md()
1664 if (DOMAINDECOMP(cr) && wcycle) in do_md()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/
H A Dmd.cpp352 if (DOMAINDECOMP(cr)) in do_md()
715 if(DOMAINDECOMP(cr)) { in do_md()
724 if(DOMAINDECOMP(cr)) { in do_md()
736 if(DOMAINDECOMP(cr)) { in do_md()
896 if (DOMAINDECOMP(cr)) in do_md()
966 if (DOMAINDECOMP(cr)) { in do_md()
979 if (!DOMAINDECOMP(cr)) { in do_md()
983 if (DOMAINDECOMP(cr)) { in do_md()
1007 if (DOMAINDECOMP(cr)) { in do_md()
1021 if (!DOMAINDECOMP(cr)) { in do_md()
[all …]
H A Dminimize.cpp322 if (la_max >= 0 && DOMAINDECOMP(cr)) in get_f_norm_max()
429 if (DOMAINDECOMP(cr)) in init_em()
491 if(DOMAINDECOMP(cr)) { in init_em()
500 if(DOMAINDECOMP(cr)) { in init_em()
515 if(DOMAINDECOMP(cr)) { in init_em()
591 if (DOMAINDECOMP(cr)) in write_em_traj()
645 if (DOMAINDECOMP(cr) && s1->ddp_count != cr->dd->ddp_count) in do_em_step()
715 if (DOMAINDECOMP(cr)) in do_em_step()
726 if (DOMAINDECOMP(cr)) in do_em_step()
883 if (DOMAINDECOMP(cr) && bNS) in run()
[all …]
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/
H A Dmd.cpp337 if (DOMAINDECOMP(cr)) in do_md()
698 if(DOMAINDECOMP(cr)) { in do_md()
707 if(DOMAINDECOMP(cr)) { in do_md()
719 if(DOMAINDECOMP(cr)) { in do_md()
910 if (DOMAINDECOMP(cr)) in do_md()
970 if (DOMAINDECOMP(cr)) { in do_md()
983 if (!DOMAINDECOMP(cr)) { in do_md()
987 if (DOMAINDECOMP(cr)) { in do_md()
1011 if (DOMAINDECOMP(cr)) { in do_md()
1025 if (!DOMAINDECOMP(cr)) { in do_md()
[all …]
H A Dminimize.cpp312 if (la_max >= 0 && DOMAINDECOMP(cr)) in get_f_norm_max()
418 if (DOMAINDECOMP(cr)) in init_em()
487 if(DOMAINDECOMP(cr)) { in init_em()
496 if(DOMAINDECOMP(cr)) { in init_em()
511 if(DOMAINDECOMP(cr)) { in init_em()
586 if (DOMAINDECOMP(cr)) in write_em_traj()
639 if (DOMAINDECOMP(cr) && s1->ddp_count != cr->dd->ddp_count) in do_em_step()
709 if (DOMAINDECOMP(cr)) in do_em_step()
720 if (DOMAINDECOMP(cr)) in do_em_step()
881 if (DOMAINDECOMP(cr) && bNS) in run()
[all …]
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdlib/
H A Dforce.cpp186 set_pbc_dd(&pbc, fr->ePBC, DOMAINDECOMP(cr) ? cr->dd->nc : nullptr, TRUE, box); in do_force_lowlevel()
191 DOMAINDECOMP(cr) ? cr->dd->globalAtomIndices.data() : nullptr, stepWork); in do_force_lowlevel()
302 DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0, in do_force_lowlevel()
303 DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0, nrnb, wcycle, in do_force_lowlevel()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/
H A Dstatepropagatordata.cpp110 if (DOMAINDECOMP(cr))
135 if (DOMAINDECOMP(cr) && MASTER(cr))
507 if (DOMAINDECOMP(cr)) in saveCheckpointState()
564 if (DOMAINDECOMP(cr) && MASTER(cr)) in restoreCheckpointState()
572 if (!DOMAINDECOMP(cr)) in restoreCheckpointState()
601 if (DOMAINDECOMP(cr_)) in trajectoryWriterTeardown()
H A Dforceelement.cpp97 DOMAINDECOMP(cr), in ForceElement()
129 if (doShellFC_ && !DOMAINDECOMP(cr)) in ForceElement()
170 if (!DOMAINDECOMP(cr_) && (flags & GMX_FORCE_NS) && inputrecDynamicBox(inputrec_)) in run()
H A Dtopologyholder.cpp65 if (!DOMAINDECOMP(cr)) in TopologyHolder()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/
H A Dmdoutf.cpp240 if (ir->nstfout && DOMAINDECOMP(cr)) in init_mdoutf()
311 if (DOMAINDECOMP(cr)) in write_checkpoint()
392 if (DOMAINDECOMP(cr)) in write_checkpoint()
506 DOMAINDECOMP(cr) ? cr->dd->numCells : one_ivec, in mdoutf_write_checkpoint()
507 DOMAINDECOMP(cr) ? cr->dd->nnodes : cr->nnodes, of->eIntegrator, in mdoutf_write_checkpoint()
528 if (DOMAINDECOMP(cr)) in mdoutf_write_to_trajectory_files()
H A Dforce.cpp202 DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0, in calculateLongRangeNonbondeds()
203 DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0, nrnb, wcycle, in calculateLongRangeNonbondeds()
H A Dsimulationsignal.cpp115 if (DOMAINDECOMP(cr_)) in signalInterSim()
H A Dsim_util.cpp1195 const bool calcCGCM = (fillGrid && !DOMAINDECOMP(cr)); in do_force()
1322 if (!DOMAINDECOMP(cr)) in do_force()
1597 if (DOMAINDECOMP(cr) && !thisRankHasDuty(cr, DUTY_PME)) in do_force()
1757 set_pbc_dd(&pbc, fr->pbcType, DOMAINDECOMP(cr) ? cr->dd->numCells : nullptr, TRUE, box); in do_force()
1767 DOMAINDECOMP(cr) ? cr->dd->globalAtomIndices.data() : nullptr, stepWork); in do_force()
1931 && !DOMAINDECOMP(cr) && !stepWork.useGpuFBufferOps); in do_force()
1981 DOMAINDECOMP(cr) ? enbvClearFNo : enbvClearFYes, step, nrnb, wcycle); in do_force()
2047 || (simulationWork.useGpuUpdate && DOMAINDECOMP(cr) && haveHostPmePpComms) || vsite) in do_force()
2063 if (DOMAINDECOMP(cr)) in do_force()
H A Dresethandler.cpp199 if (DOMAINDECOMP(cr)) in resetCountersImpl()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdlib/
H A Dforce.cpp339 set_pbc_dd(&pbc, fr->ePBC, DOMAINDECOMP(cr) ? cr->dd->nc : nullptr, in do_force_lowlevel()
347 DOMAINDECOMP(cr) ? cr->dd->globalAtomIndices.data() : nullptr, in do_force_lowlevel()
469 if (DOMAINDECOMP(cr)) in do_force_lowlevel()
483 DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0, in do_force_lowlevel()
484 DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0, in do_force_lowlevel()
565 RF_excl_correction(fr, graph, md, excl, DOMAINDECOMP(cr), in do_force_lowlevel()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/
H A Dcommrec.h175 #define DOMAINDECOMP(cr) (((cr)->dd != nullptr) && PAR(cr)) macro
/dports/science/gromacs/gromacs-2021.4/src/gromacs/domdec/
H A Dmdsetup.cpp77 bool usingDomDec = DOMAINDECOMP(cr); in mdAlgorithmsSetupAtomData()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/nbnxm/
H A Dnbnxm_setup.cpp453 ir->pbcType, EI_TPI(ir->eI), DOMAINDECOMP(cr) ? &cr->dd->numCells : nullptr, in init_nb_verlet()
454 DOMAINDECOMP(cr) ? domdec_zones(cr->dd) : nullptr, pairlistParams.pairlistType, in init_nb_verlet()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdlib/
H A Dsim_util.cpp1201 const bool calcCGCM = (fillGrid && !DOMAINDECOMP(cr)); in do_force()
1328 if (!DOMAINDECOMP(cr)) in do_force()
1596 if (DOMAINDECOMP(cr) && !thisRankHasDuty(cr, DUTY_PME)) in do_force()
1756 set_pbc_dd(&pbc, fr->pbcType, DOMAINDECOMP(cr) ? cr->dd->numCells : nullptr, TRUE, box); in do_force()
1766 DOMAINDECOMP(cr) ? cr->dd->globalAtomIndices.data() : nullptr, stepWork); in do_force()
1938 && !DOMAINDECOMP(cr) && !stepWork.useGpuFBufferOps); in do_force()
1988 DOMAINDECOMP(cr) ? enbvClearFNo : enbvClearFYes, step, nrnb, wcycle); in do_force()
2054 || (simulationWork.useGpuUpdate && DOMAINDECOMP(cr) && haveHostPmePpComms) || vsite) in do_force()
2070 if (DOMAINDECOMP(cr)) in do_force()

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