/dports/science/gromacs/gromacs-2021.4/src/gromacs/ewald/ |
H A D | pme_load_balancing.cpp | 301 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() [all …]
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/ |
H A D | md.cpp | 316 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 …]
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H A D | minimize.cpp | 417 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 …]
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
H A D | mimic.cpp | 241 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()
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H A D | rerun.cpp | 298 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()
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H A D | minimize.cpp | 316 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 …]
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H A D | md.cpp | 312 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()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/ |
H A D | md.cpp | 352 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 …]
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H A D | minimize.cpp | 322 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 …]
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/ |
H A D | md.cpp | 337 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 …]
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H A D | minimize.cpp | 312 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 …]
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdlib/ |
H A D | force.cpp | 186 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()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/ |
H A D | statepropagatordata.cpp | 110 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()
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H A D | forceelement.cpp | 97 DOMAINDECOMP(cr), in ForceElement() 129 if (doShellFC_ && !DOMAINDECOMP(cr)) in ForceElement() 170 if (!DOMAINDECOMP(cr_) && (flags & GMX_FORCE_NS) && inputrecDynamicBox(inputrec_)) in run()
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H A D | topologyholder.cpp | 65 if (!DOMAINDECOMP(cr)) in TopologyHolder()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
H A D | mdoutf.cpp | 240 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()
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H A D | force.cpp | 202 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()
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H A D | simulationsignal.cpp | 115 if (DOMAINDECOMP(cr_)) in signalInterSim()
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H A D | sim_util.cpp | 1195 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()
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H A D | resethandler.cpp | 199 if (DOMAINDECOMP(cr)) in resetCountersImpl()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdlib/ |
H A D | force.cpp | 339 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()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/ |
H A D | commrec.h | 175 #define DOMAINDECOMP(cr) (((cr)->dd != nullptr) && PAR(cr)) macro
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/domdec/ |
H A D | mdsetup.cpp | 77 bool usingDomDec = DOMAINDECOMP(cr); in mdAlgorithmsSetupAtomData()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/nbnxm/ |
H A D | nbnxm_setup.cpp | 453 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()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdlib/ |
H A D | sim_util.cpp | 1201 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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