| /dports/science/gromacs/gromacs-2021.4/src/gromacs/timing/ |
| H A D | walltime_accounting.cpp | 122 gmx_walltime_accounting_t walltime_accounting; in walltime_accounting_init() local
124 snew(walltime_accounting, 1); in walltime_accounting_init()
134 return walltime_accounting; in walltime_accounting_init()
139 sfree(walltime_accounting); in walltime_accounting_destroy()
154 walltime_accounting->start_time_stamp = walltime_accounting->reset_time_stamp; in walltime_accounting_start_time()
164 walltime_accounting->elapsed_time = now - walltime_accounting->reset_time_stamp; in walltime_accounting_end_time()
174 walltime_accounting->elapsed_time_over_all_threads *= walltime_accounting->numOpenMPThreads; in walltime_accounting_end_time()
194 return walltime_accounting->start_time_stamp; in walltime_accounting_get_start_time_stamp()
199 return walltime_accounting->nsteps_done - walltime_accounting->nsteps_done_at_reset; in walltime_accounting_get_nsteps_done_since_reset()
242 walltime_accounting->isValidFinish = true; in walltime_accounting_set_valid_finish()
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| H A D | walltime_accounting.h | 52 void walltime_accounting_destroy(gmx_walltime_accounting_t walltime_accounting);
57 void walltime_accounting_start_time(gmx_walltime_accounting_t walltime_accounting);
62 void walltime_accounting_reset_time(gmx_walltime_accounting_t walltime_accounting, int64_t step);
67 void walltime_accounting_end_time(gmx_walltime_accounting_t walltime_accounting);
72 double walltime_accounting_get_time_since_reset(gmx_walltime_accounting_t walltime_accounting);
75 double walltime_accounting_get_time_since_start(gmx_walltime_accounting_t walltime_accounting);
81 double walltime_accounting_get_start_time_stamp(gmx_walltime_accounting_t walltime_accounting);
84 …4_t walltime_accounting_get_nsteps_done_since_reset(gmx_walltime_accounting_t walltime_accounting);
89 void walltime_accounting_set_nsteps_done(gmx_walltime_accounting_t walltime_accounting, int64_t nst…
92 void walltime_accounting_set_valid_finish(gmx_walltime_accounting_t walltime_accounting);
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
| H A D | resethandler.h | 121 gmx_walltime_accounting* walltime_accounting);
127 void setSignal(gmx_walltime_accounting* walltime_accounting) in setSignal() argument
131 if (setSignalImpl(walltime_accounting)) in setSignal()
160 gmx_walltime_accounting* walltime_accounting) in resetCounters() argument
165 wcycle, walltime_accounting)) in resetCounters()
176 bool setSignalImpl(gmx_walltime_accounting* walltime_accounting);
189 gmx_walltime_accounting* walltime_accounting);
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| H A D | resethandler.cpp | 84 gmx_walltime_accounting_t walltime_accounting) : in ResetHandler() argument
120 walltime_accounting_set_valid_finish(walltime_accounting); in ResetHandler()
124 bool ResetHandler::setSignalImpl(gmx_walltime_accounting_t walltime_accounting) in setSignalImpl() argument
126 const double secondsSinceStart = walltime_accounting_get_time_since_start(walltime_accounting); in setSignalImpl()
148 gmx_walltime_accounting_t walltime_accounting) in resetCountersImpl() argument
205 walltime_accounting_reset_time(walltime_accounting, step); in resetCountersImpl()
217 walltime_accounting_set_valid_finish(walltime_accounting); in resetCountersImpl()
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| H A D | stophandler.cpp | 131 …Time::getSignal(bool bNS, int64_t step, FILE* fplog, gmx_walltime_accounting_t walltime_accounting) in getSignal() argument
139 && walltime_accounting_get_time_since_start(walltime_accounting) in getSignal()
178 … gmx_walltime_accounting_t walltime_accounting) in getStopHandlerMD() argument
194 registerStopCondition([stopConditionTime, &bNS, &step, fplog, walltime_accounting]() { in getStopHandlerMD()
195 return stopConditionTime->getSignal(bNS, step, fplog, walltime_accounting); in getStopHandlerMD()
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| H A D | checkpointhandler.h | 106 void setSignal(gmx_walltime_accounting* walltime_accounting) const in setSignal() argument
110 setSignalImpl(walltime_accounting); in setSignal()
136 void setSignalImpl(gmx_walltime_accounting* walltime_accounting) const;
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| H A D | checkpointhandler.cpp | 84 void CheckpointHandler::setSignalImpl(gmx_walltime_accounting_t walltime_accounting) const in setSignalImpl()
86 const double secondsSinceStart = walltime_accounting_get_time_since_start(walltime_accounting); in setSignalImpl()
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| H A D | stophandler.h | 233 …ignal getSignal(bool bNS, int64_t step, FILE* fplog, gmx_walltime_accounting* walltime_accounting);
299 gmx_walltime_accounting* walltime_accounting);
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrunutility/ |
| H A D | printtime.cpp | 52 gmx_walltime_accounting_t walltime_accounting, in print_time() argument
74 seconds_since_epoch - walltime_accounting_get_start_time_stamp(walltime_accounting); in print_time()
124 void print_start(FILE* fplog, const t_commrec* cr, gmx_walltime_accounting_t walltime_accounting, c… in print_start() argument
130 walltime_accounting_get_start_time_stamp(walltime_accounting)); in print_start()
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| H A D | printtime.h | 55 gmx_walltime_accounting* walltime_accounting,
71 void print_start(FILE* fplog, const t_commrec* cr, gmx_walltime_accounting* walltime_accounting, co…
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/ |
| H A D | simulatoralgorithm.cpp | 115 walltime_accounting(walltime_accounting) in ModularSimulatorAlgorithm()
228 walltime_accounting_start_time(walltime_accounting); in simulatorSetup()
230 print_start(fplog, cr, walltime_accounting, "mdrun"); in simulatorSetup()
239 walltime_accounting_end_time(walltime_accounting); in simulatorTeardown()
247 walltime_accounting_set_nsteps_done(walltime_accounting, step_ - inputrec->init_step); in simulatorTeardown()
267 resetHandler_->setSignal(walltime_accounting); in preStep()
299 print_time(stderr, walltime_accounting, step, inputrec, cr); in postStep()
311 walltime_accounting); in postStep()
452 legacySimulatorData_->fr, legacySimulatorData_->walltime_accounting); in build()
471 legacySimulatorData_->walltime_accounting); in build()
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| H A D | checkpointhelper.cpp | 67 gmx_walltime_accounting* walltime_accounting, in CheckpointHelper() argument
79 walltime_accounting_(walltime_accounting), in CheckpointHelper()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
| H A D | isimulator.h | 143 gmx_walltime_accounting* walltime_accounting, in LegacySimulatorData()
177 walltime_accounting(walltime_accounting), in LegacySimulatorData()
246 gmx_walltime_accounting* walltime_accounting; variable
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| H A D | mimic.cpp | 322 walltime_accounting_start_time(walltime_accounting); in do_mimic()
324 print_start(fplog, cr, walltime_accounting, "mdrun"); in do_mimic()
353 ir->nstlist == 0, fplog, step, bNS, walltime_accounting); in do_mimic()
356 walltime_accounting_set_valid_finish(walltime_accounting); in do_mimic()
552 print_time(stderr, walltime_accounting, step, ir, cr); in do_mimic()
572 walltime_accounting_end_time(walltime_accounting); in do_mimic()
589 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel); in do_mimic()
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| H A D | rerun.cpp | 379 walltime_accounting_start_time(walltime_accounting); in do_rerun()
381 print_start(fplog, cr, walltime_accounting, "mdrun"); in do_rerun()
454 ir->nstlist == 0, fplog, step, bNS, walltime_accounting); in do_rerun()
457 walltime_accounting_set_valid_finish(walltime_accounting); in do_rerun()
650 print_time(stderr, walltime_accounting, step, ir, cr); in do_rerun()
694 walltime_accounting_end_time(walltime_accounting); in do_rerun()
711 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel); in do_rerun()
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| H A D | minimize.cpp | 147 walltime_accounting_start_time(walltime_accounting); in print_em_start()
149 print_start(fplog, cr, walltime_accounting, name); in print_em_start()
157 walltime_accounting_end_time(walltime_accounting); in em_time_end()
494 em_time_end(walltime_accounting, wcycle); in finish_em()
1104 print_em_start(fplog, cr, walltime_accounting, wcycle, CG); in do_cg()
1635 finish_em(cr, outf, walltime_accounting, wcycle); in do_cg()
2355 finish_em(cr, outf, walltime_accounting, wcycle); in do_lbfgs()
2401 print_em_start(fplog, cr, walltime_accounting, wcycle, SD); in do_steep()
2587 finish_em(cr, outf, walltime_accounting, wcycle); in do_steep()
2699 print_em_start(fplog, cr, walltime_accounting, wcycle, NM); in do_nm()
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| H A D | runner.cpp | 596 gmx_walltime_accounting_t walltime_accounting, in finish_run() argument
620 if (printReport && !walltime_accounting_get_valid_finish(walltime_accounting)) in finish_run()
643 elapsed_time = walltime_accounting_get_time_since_reset(walltime_accounting); in finish_run()
645 walltime_accounting_get_time_since_reset_over_all_threads(walltime_accounting); in finish_run()
707 walltime_accounting_get_nsteps_done_since_reset(walltime_accounting), in finish_run()
727 gmx_walltime_accounting_t walltime_accounting = nullptr; in mdrunner() local
1635 walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(emntDefault)); in mdrunner()
1739 simulatorBuilder.add(Profiling(&nrnb, walltime_accounting, wcycle)); in mdrunner()
1776 walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(emntPME)); in mdrunner()
1786 finish_run(fplog, mdlog, cr, inputrec.get(), &nrnb, wcycle, walltime_accounting, in mdrunner()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/ewald/ |
| H A D | pme_only.cpp | 171 gmx_walltime_accounting_t walltime_accounting, in reset_pmeonly_counters() argument
181 walltime_accounting_reset_time(walltime_accounting, step); in reset_pmeonly_counters()
605 gmx_walltime_accounting_t walltime_accounting, in gmx_pmeonly() argument
681 reset_pmeonly_counters(wcycle, walltime_accounting, mynrnb, step, useGpuForPme); in gmx_pmeonly()
694 walltime_accounting_start_time(walltime_accounting); in gmx_pmeonly()
753 walltime_accounting_end_time(walltime_accounting); in gmx_pmeonly()
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| H A D | pme_only.h | 69 gmx_walltime_accounting_t walltime_accounting,
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/ |
| H A D | runner.cpp | 567 gmx_walltime_accounting_t walltime_accounting, in finish_run() argument
591 if (printReport && !walltime_accounting_get_valid_finish(walltime_accounting)) in finish_run()
614 elapsed_time = walltime_accounting_get_time_since_reset(walltime_accounting); in finish_run()
616 walltime_accounting_get_time_since_reset_over_all_threads(walltime_accounting); in finish_run()
678 walltime_accounting_get_nsteps_done_since_reset(walltime_accounting), in finish_run()
699 gmx_walltime_accounting_t walltime_accounting = nullptr; in mdrunner() local
1490 walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(emntDefault)); in mdrunner()
1619 walltime_accounting, std::move(stopHandlerBuilder_), doRerun); in mdrunner()
1638 walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(emntPME)); in mdrunner()
1647 finish_run(fplog, mdlog, cr, inputrec, &nrnb, wcycle, walltime_accounting, in mdrunner()
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| H A D | minimize.cpp | 143 walltime_accounting_start_time(walltime_accounting); in print_em_start()
145 print_start(fplog, cr, walltime_accounting, name); in print_em_start()
153 walltime_accounting_end_time(walltime_accounting); in em_time_end()
536 em_time_end(walltime_accounting, wcycle); in finish_em()
1173 print_em_start(fplog, cr, walltime_accounting, wcycle, CG); in do_cg()
1702 finish_em(cr, outf, walltime_accounting, wcycle); in do_cg()
2422 finish_em(cr, outf, walltime_accounting, wcycle); in do_lbfgs()
2468 print_em_start(fplog, cr, walltime_accounting, wcycle, SD); in do_steep()
2654 finish_em(cr, outf, walltime_accounting, wcycle); in do_steep()
2767 print_em_start(fplog, cr, walltime_accounting, wcycle, NM); in do_nm()
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/ |
| H A D | minimize.cpp | 134 walltime_accounting_start_time(walltime_accounting); in print_em_start()
136 print_start(fplog, cr, walltime_accounting, name); in print_em_start()
145 walltime_accounting_end_time(walltime_accounting); in em_time_end()
556 em_time_end(walltime_accounting, wcycle); in finish_em()
1218 print_em_start(fplog, cr, walltime_accounting, wcycle, CG); in do_cg()
1777 finish_em(cr, outf, walltime_accounting, wcycle); in do_cg()
2505 finish_em(cr, outf, walltime_accounting, wcycle); in do_lbfgs()
2550 print_em_start(fplog, cr, walltime_accounting, wcycle, SD); in do_steep()
2753 finish_em(cr, outf, walltime_accounting, wcycle); in do_steep()
2865 print_em_start(fplog, cr, walltime_accounting, wcycle, NM); in do_nm()
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| H A D | md.cpp | 653 walltime_accounting_start_time(walltime_accounting); in do_md()
655 print_start(fplog, cr, walltime_accounting, "mdrun"); in do_md()
708 … mdrunOptions.maximumHoursToRun, ir->nstlist == 0, fplog, step, bNS, walltime_accounting); in do_md()
719 mdrunOptions.maximumHoursToRun, mdlog, wcycle, walltime_accounting); in do_md()
1273 resetHandler->setSignal(walltime_accounting); in do_md()
1281 checkpointHandler->setSignal(walltime_accounting); in do_md()
1604 print_time(stderr, walltime_accounting, step, ir, cr); in do_md()
1683 nrnb, fr->pmedata, pme_loadbal, wcycle, walltime_accounting); in do_md()
1696 walltime_accounting_end_time(walltime_accounting); in do_md()
1736 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel); in do_md()
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/ |
| H A D | minimize.cpp | 153 walltime_accounting_start_time(walltime_accounting); in print_em_start()
155 print_start(fplog, cr, walltime_accounting, name); in print_em_start()
163 walltime_accounting_end_time(walltime_accounting); in em_time_end()
540 em_time_end(walltime_accounting, wcycle); in finish_em()
1181 print_em_start(fplog, cr, walltime_accounting, wcycle, CG); in do_cg()
1712 finish_em(cr, outf, walltime_accounting, wcycle); in do_cg()
2432 finish_em(cr, outf, walltime_accounting, wcycle); in do_lbfgs()
2478 print_em_start(fplog, cr, walltime_accounting, wcycle, SD); in do_steep()
2664 finish_em(cr, outf, walltime_accounting, wcycle); in do_steep()
2776 print_em_start(fplog, cr, walltime_accounting, wcycle, NM); in do_nm()
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| H A D | runner.cpp | 606 gmx_walltime_accounting_t walltime_accounting, in finish_run() argument
630 if (printReport && !walltime_accounting_get_valid_finish(walltime_accounting)) in finish_run()
653 elapsed_time = walltime_accounting_get_time_since_reset(walltime_accounting); in finish_run()
655 walltime_accounting_get_time_since_reset_over_all_threads(walltime_accounting); in finish_run()
717 walltime_accounting_get_nsteps_done_since_reset(walltime_accounting), in finish_run()
737 gmx_walltime_accounting_t walltime_accounting = nullptr; in mdrunner() local
1631 walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(emntDefault)); in mdrunner()
1730 simulatorBuilder.add(Profiling(&nrnb, walltime_accounting, wcycle)); in mdrunner()
1780 walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(emntPME)); in mdrunner()
1790 finish_run(fplog, mdlog, cr, inputrec.get(), &nrnb, wcycle, walltime_accounting, in mdrunner()
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