int mdrunner(gmx_hw_opt_t *hw_opt,
FILE *fplog, t_commrec *cr, int nfile,
const t_filenm fnm[], const output_env_t oenv, gmx_bool bVerbose,
gmx_bool bCompact, int nstglobalcomm,
ivec ddxyz, int dd_node_order, real rdd, real rconstr,
const char *dddlb_opt, real dlb_scale,
const char *ddcsx, const char *ddcsy, const char *ddcsz,
const char *nbpu_opt, int nstlist_cmdline,
gmx_int64_t nsteps_cmdline, int nstepout, int resetstep,
int gmx_unused nmultisim, int repl_ex_nst, int repl_ex_nex,
int repl_ex_seed, real pforce, real cpt_period, real max_hours,
int imdport, unsigned long Flags)
{
gmx_bool bForceUseGPU, bTryUseGPU, bRerunMD;
t_inputrec *inputrec;
t_state *state = NULL;
matrix box;
gmx_ddbox_t ddbox = {0};
int npme_major, npme_minor;
t_nrnb *nrnb;
gmx_mtop_t *mtop = NULL;
t_mdatoms *mdatoms = NULL;
t_forcerec *fr = NULL;
t_fcdata *fcd = NULL;
real ewaldcoeff_q = 0;
real ewaldcoeff_lj = 0;
struct gmx_pme_t **pmedata = NULL;
gmx_vsite_t *vsite = NULL;
gmx_constr_t constr;
int nChargePerturbed = -1, nTypePerturbed = 0, status;
gmx_wallcycle_t wcycle;
gmx_bool bReadEkin;
gmx_walltime_accounting_t walltime_accounting = NULL;
int rc;
gmx_int64_t reset_counters;
gmx_edsam_t ed = NULL;
int nthreads_pme = 1;
int nthreads_pp = 1;
gmx_membed_t membed = NULL;
gmx_hw_info_t *hwinfo = NULL;
/* The master rank decides early on bUseGPU and broadcasts this later */
gmx_bool bUseGPU = FALSE;
/* CAUTION: threads may be started later on in this function, so
cr doesn't reflect the final parallel state right now */
snew(inputrec, 1);
snew(mtop, 1);
if (Flags & MD_APPENDFILES)
{
fplog = NULL;
}
bRerunMD = (Flags & MD_RERUN);
bForceUseGPU = (strncmp(nbpu_opt, "gpu", 3) == 0);
bTryUseGPU = (strncmp(nbpu_opt, "auto", 4) == 0) || bForceUseGPU;
/* Detect hardware, gather information. This is an operation that is
* global for this process (MPI rank). */
hwinfo = gmx_detect_hardware(fplog, cr, bTryUseGPU);
gmx_print_detected_hardware(fplog, cr, hwinfo);
if (fplog != NULL)
{
/* Print references after all software/hardware printing */
please_cite(fplog, "Abraham2015");
please_cite(fplog, "Pall2015");
please_cite(fplog, "Pronk2013");
please_cite(fplog, "Hess2008b");
please_cite(fplog, "Spoel2005a");
please_cite(fplog, "Lindahl2001a");
please_cite(fplog, "Berendsen95a");
}
snew(state, 1);
if (SIMMASTER(cr))
{
/* Read (nearly) all data required for the simulation */
read_tpx_state(ftp2fn(efTPR, nfile, fnm), inputrec, state, NULL, mtop);
if (inputrec->cutoff_scheme == ecutsVERLET)
{
/* Here the master rank decides if all ranks will use GPUs */
bUseGPU = (hwinfo->gpu_info.n_dev_compatible > 0 ||
getenv("GMX_EMULATE_GPU") != NULL);
/* TODO add GPU kernels for this and replace this check by:
* (bUseGPU && (ir->vdwtype == evdwPME &&
* ir->ljpme_combination_rule == eljpmeLB))
* update the message text and the content of nbnxn_acceleration_supported.
*/
if (bUseGPU &&
!nbnxn_gpu_acceleration_supported(fplog, cr, inputrec, bRerunMD))
{
/* Fallback message printed by nbnxn_acceleration_supported */
if (bForceUseGPU)
{
gmx_fatal(FARGS, "GPU acceleration requested, but not supported with the given input settings");
}
bUseGPU = FALSE;
}
prepare_verlet_scheme(fplog, cr,
inputrec, nstlist_cmdline, mtop, state->box,
bUseGPU);
}
else
{
if (nstlist_cmdline > 0)
{
gmx_fatal(FARGS, "Can not set nstlist with the group cut-off scheme");
}
if (hwinfo->gpu_info.n_dev_compatible > 0)
{
md_print_warn(cr, fplog,
"NOTE: GPU(s) found, but the current simulation can not use GPUs\n"
" To use a GPU, set the mdp option: cutoff-scheme = Verlet\n");
}
if (bForceUseGPU)
{
gmx_fatal(FARGS, "GPU requested, but can't be used without cutoff-scheme=Verlet");
}
#ifdef GMX_TARGET_BGQ
md_print_warn(cr, fplog,
"NOTE: There is no SIMD implementation of the group scheme kernels on\n"
" BlueGene/Q. You will observe better performance from using the\n"
" Verlet cut-off scheme.\n");
#endif
}
if (inputrec->eI == eiSD2)
{
md_print_warn(cr, fplog, "The stochastic dynamics integrator %s is deprecated, since\n"
"it is slower than integrator %s and is slightly less accurate\n"
"with constraints. Use the %s integrator.",
ei_names[inputrec->eI], ei_names[eiSD1], ei_names[eiSD1]);
}
}
/* Check and update the hardware options for internal consistency */
check_and_update_hw_opt_1(hw_opt, cr);
/* Early check for externally set process affinity. */
gmx_check_thread_affinity_set(fplog, cr,
hw_opt, hwinfo->nthreads_hw_avail, FALSE);
#ifdef GMX_THREAD_MPI
if (SIMMASTER(cr))
{
if (cr->npmenodes > 0 && hw_opt->nthreads_tmpi <= 0)
{
gmx_fatal(FARGS, "You need to explicitly specify the number of MPI threads (-ntmpi) when using separate PME ranks");
}
/* Since the master knows the cut-off scheme, update hw_opt for this.
* This is done later for normal MPI and also once more with tMPI
* for all tMPI ranks.
*/
check_and_update_hw_opt_2(hw_opt, inputrec->cutoff_scheme);
/* NOW the threads will be started: */
hw_opt->nthreads_tmpi = get_nthreads_mpi(hwinfo,
hw_opt,
inputrec, mtop,
cr, fplog, bUseGPU);
if (hw_opt->nthreads_tmpi > 1)
{
t_commrec *cr_old = cr;
/* now start the threads. */
cr = mdrunner_start_threads(hw_opt, fplog, cr_old, nfile, fnm,
oenv, bVerbose, bCompact, nstglobalcomm,
ddxyz, dd_node_order, rdd, rconstr,
dddlb_opt, dlb_scale, ddcsx, ddcsy, ddcsz,
nbpu_opt, nstlist_cmdline,
nsteps_cmdline, nstepout, resetstep, nmultisim,
repl_ex_nst, repl_ex_nex, repl_ex_seed, pforce,
cpt_period, max_hours,
Flags);
/* the main thread continues here with a new cr. We don't deallocate
the old cr because other threads may still be reading it. */
if (cr == NULL)
{
gmx_comm("Failed to spawn threads");
}
}
}
#endif
/* END OF CAUTION: cr is now reliable */
/* g_membed initialisation *
* Because we change the mtop, init_membed is called before the init_parallel *
* (in case we ever want to make it run in parallel) */
if (opt2bSet("-membed", nfile, fnm))
{
if (MASTER(cr))
{
fprintf(stderr, "Initializing membed");
}
membed = init_membed(fplog, nfile, fnm, mtop, inputrec, state, cr, &cpt_period);
}
if (PAR(cr))
{
/* now broadcast everything to the non-master nodes/threads: */
init_parallel(cr, inputrec, mtop);
/* The master rank decided on the use of GPUs,
* broadcast this information to all ranks.
*/
gmx_bcast_sim(sizeof(bUseGPU), &bUseGPU, cr);
}
if (fplog != NULL)
{
pr_inputrec(fplog, 0, "Input Parameters", inputrec, FALSE);
fprintf(fplog, "\n");
}
/* now make sure the state is initialized and propagated */
set_state_entries(state, inputrec);
/* A parallel command line option consistency check that we can
only do after any threads have started. */
if (!PAR(cr) &&
(ddxyz[XX] > 1 || ddxyz[YY] > 1 || ddxyz[ZZ] > 1 || cr->npmenodes > 0))
{
gmx_fatal(FARGS,
"The -dd or -npme option request a parallel simulation, "
#ifndef GMX_MPI
"but %s was compiled without threads or MPI enabled"
#else
#ifdef GMX_THREAD_MPI
"but the number of threads (option -nt) is 1"
#else
"but %s was not started through mpirun/mpiexec or only one rank was requested through mpirun/mpiexec"
#endif
#endif
, output_env_get_program_display_name(oenv)
);
}
if (bRerunMD &&
(EI_ENERGY_MINIMIZATION(inputrec->eI) || eiNM == inputrec->eI))
{
gmx_fatal(FARGS, "The .mdp file specified an energy mininization or normal mode algorithm, and these are not compatible with mdrun -rerun");
}
if (can_use_allvsall(inputrec, TRUE, cr, fplog) && DOMAINDECOMP(cr))
{
gmx_fatal(FARGS, "All-vs-all loops do not work with domain decomposition, use a single MPI rank");
}
if (!(EEL_PME(inputrec->coulombtype) || EVDW_PME(inputrec->vdwtype)))
{
if (cr->npmenodes > 0)
{
gmx_fatal_collective(FARGS, cr, NULL,
"PME-only ranks are requested, but the system does not use PME for electrostatics or LJ");
}
cr->npmenodes = 0;
}
if (bUseGPU && cr->npmenodes < 0)
{
/* With GPUs we don't automatically use PME-only ranks. PME ranks can
* improve performance with many threads per GPU, since our OpenMP
* scaling is bad, but it's difficult to automate the setup.
*/
cr->npmenodes = 0;
}
#ifdef GMX_FAHCORE
if (MASTER(cr))
{
fcRegisterSteps(inputrec->nsteps, inputrec->init_step);
}
#endif
/* NMR restraints must be initialized before load_checkpoint,
* since with time averaging the history is added to t_state.
* For proper consistency check we therefore need to extend
* t_state here.
* So the PME-only nodes (if present) will also initialize
* the distance restraints.
*/
snew(fcd, 1);
/* This needs to be called before read_checkpoint to extend the state */
init_disres(fplog, mtop, inputrec, cr, fcd, state, repl_ex_nst > 0);
init_orires(fplog, mtop, state->x, inputrec, cr, &(fcd->orires),
state);
if (DEFORM(*inputrec))
{
/* Store the deform reference box before reading the checkpoint */
if (SIMMASTER(cr))
{
copy_mat(state->box, box);
}
if (PAR(cr))
{
gmx_bcast(sizeof(box), box, cr);
}
/* Because we do not have the update struct available yet
* in which the reference values should be stored,
* we store them temporarily in static variables.
* This should be thread safe, since they are only written once
* and with identical values.
*/
tMPI_Thread_mutex_lock(&deform_init_box_mutex);
deform_init_init_step_tpx = inputrec->init_step;
copy_mat(box, deform_init_box_tpx);
tMPI_Thread_mutex_unlock(&deform_init_box_mutex);
}
if (opt2bSet("-cpi", nfile, fnm))
{
/* Check if checkpoint file exists before doing continuation.
* This way we can use identical input options for the first and subsequent runs...
*/
if (gmx_fexist_master(opt2fn_master("-cpi", nfile, fnm, cr), cr) )
{
load_checkpoint(opt2fn_master("-cpi", nfile, fnm, cr), &fplog,
cr, ddxyz,
inputrec, state, &bReadEkin,
(Flags & MD_APPENDFILES),
(Flags & MD_APPENDFILESSET));
if (bReadEkin)
{
Flags |= MD_READ_EKIN;
}
}
}
if (MASTER(cr) && (Flags & MD_APPENDFILES))
{
gmx_log_open(ftp2fn(efLOG, nfile, fnm), cr,
Flags, &fplog);
}
/* override nsteps with value from cmdline */
override_nsteps_cmdline(fplog, nsteps_cmdline, inputrec, cr);
if (SIMMASTER(cr))
{
copy_mat(state->box, box);
}
if (PAR(cr))
{
gmx_bcast(sizeof(box), box, cr);
}
/* Essential dynamics */
if (opt2bSet("-ei", nfile, fnm))
{
/* Open input and output files, allocate space for ED data structure */
ed = ed_open(mtop->natoms, &state->edsamstate, nfile, fnm, Flags, oenv, cr);
}
if (PAR(cr) && !(EI_TPI(inputrec->eI) ||
inputrec->eI == eiNM))
{
cr->dd = init_domain_decomposition(fplog, cr, Flags, ddxyz, rdd, rconstr,
dddlb_opt, dlb_scale,
ddcsx, ddcsy, ddcsz,
mtop, inputrec,
box, state->x,
&ddbox, &npme_major, &npme_minor);
make_dd_communicators(fplog, cr, dd_node_order);
/* Set overallocation to avoid frequent reallocation of arrays */
set_over_alloc_dd(TRUE);
}
else
{
/* PME, if used, is done on all nodes with 1D decomposition */
cr->npmenodes = 0;
cr->duty = (DUTY_PP | DUTY_PME);
npme_major = 1;
npme_minor = 1;
if (inputrec->ePBC == epbcSCREW)
{
gmx_fatal(FARGS,
"pbc=%s is only implemented with domain decomposition",
epbc_names[inputrec->ePBC]);
}
}
if (PAR(cr))
{
/* After possible communicator splitting in make_dd_communicators.
* we can set up the intra/inter node communication.
*/
gmx_setup_nodecomm(fplog, cr);
}
/* Initialize per-physical-node MPI process/thread ID and counters. */
gmx_init_intranode_counters(cr);
#ifdef GMX_MPI
if (MULTISIM(cr))
{
md_print_info(cr, fplog,
"This is simulation %d out of %d running as a composite GROMACS\n"
"multi-simulation job. Setup for this simulation:\n\n",
cr->ms->sim, cr->ms->nsim);
}
md_print_info(cr, fplog, "Using %d MPI %s\n",
cr->nnodes,
#ifdef GMX_THREAD_MPI
cr->nnodes == 1 ? "thread" : "threads"
#else
cr->nnodes == 1 ? "process" : "processes"
#endif
);
fflush(stderr);
#endif
/* Check and update hw_opt for the cut-off scheme */
check_and_update_hw_opt_2(hw_opt, inputrec->cutoff_scheme);
/* Check and update hw_opt for the number of MPI ranks */
check_and_update_hw_opt_3(hw_opt);
gmx_omp_nthreads_init(fplog, cr,
hwinfo->nthreads_hw_avail,
hw_opt->nthreads_omp,
hw_opt->nthreads_omp_pme,
(cr->duty & DUTY_PP) == 0,
inputrec->cutoff_scheme == ecutsVERLET);
#ifndef NDEBUG
if (integrator[inputrec->eI].func != do_tpi &&
inputrec->cutoff_scheme == ecutsVERLET)
{
gmx_feenableexcept();
}
#endif
if (bUseGPU)
{
/* Select GPU id's to use */
gmx_select_gpu_ids(fplog, cr, &hwinfo->gpu_info, bForceUseGPU,
&hw_opt->gpu_opt);
}
else
{
/* Ignore (potentially) manually selected GPUs */
hw_opt->gpu_opt.n_dev_use = 0;
}
/* check consistency across ranks of things like SIMD
* support and number of GPUs selected */
gmx_check_hw_runconf_consistency(fplog, hwinfo, cr, hw_opt, bUseGPU);
/* Now that we know the setup is consistent, check for efficiency */
check_resource_division_efficiency(hwinfo, hw_opt, Flags & MD_NTOMPSET,
cr, fplog);
if (DOMAINDECOMP(cr))
{
/* When we share GPUs over ranks, we need to know this for the DLB */
dd_setup_dlb_resource_sharing(cr, hwinfo, hw_opt);
}
/* getting number of PP/PME threads
PME: env variable should be read only on one node to make sure it is
identical everywhere;
*/
/* TODO nthreads_pp is only used for pinning threads.
* This is a temporary solution until we have a hw topology library.
*/
nthreads_pp = gmx_omp_nthreads_get(emntNonbonded);
nthreads_pme = gmx_omp_nthreads_get(emntPME);
wcycle = wallcycle_init(fplog, resetstep, cr, nthreads_pp, nthreads_pme);
if (PAR(cr))
{
/* Master synchronizes its value of reset_counters with all nodes
* including PME only nodes */
reset_counters = wcycle_get_reset_counters(wcycle);
gmx_bcast_sim(sizeof(reset_counters), &reset_counters, cr);
wcycle_set_reset_counters(wcycle, reset_counters);
}
snew(nrnb, 1);
if (cr->duty & DUTY_PP)
{
bcast_state(cr, state);
/* Initiate forcerecord */
fr = mk_forcerec();
fr->hwinfo = hwinfo;
fr->gpu_opt = &hw_opt->gpu_opt;
init_forcerec(fplog, oenv, fr, fcd, inputrec, mtop, cr, box,
opt2fn("-table", nfile, fnm),
opt2fn("-tabletf", nfile, fnm),
opt2fn("-tablep", nfile, fnm),
opt2fn("-tableb", nfile, fnm),
nbpu_opt,
FALSE,
pforce);
/* version for PCA_NOT_READ_NODE (see md.c) */
/*init_forcerec(fplog,fr,fcd,inputrec,mtop,cr,box,FALSE,
"nofile","nofile","nofile","nofile",FALSE,pforce);
*/
/* Initialize QM-MM */
if (fr->bQMMM)
{
init_QMMMrec(cr, mtop, inputrec, fr);
}
/* Initialize the mdatoms structure.
* mdatoms is not filled with atom data,
* as this can not be done now with domain decomposition.
*/
mdatoms = init_mdatoms(fplog, mtop, inputrec->efep != efepNO);
/* Initialize the virtual site communication */
vsite = init_vsite(mtop, cr, FALSE);
calc_shifts(box, fr->shift_vec);
/* With periodic molecules the charge groups should be whole at start up
* and the virtual sites should not be far from their proper positions.
*/
if (!inputrec->bContinuation && MASTER(cr) &&
!(inputrec->ePBC != epbcNONE && inputrec->bPeriodicMols))
{
/* Make molecules whole at start of run */
if (fr->ePBC != epbcNONE)
{
do_pbc_first_mtop(fplog, inputrec->ePBC, box, mtop, state->x);
}
if (vsite)
{
/* Correct initial vsite positions are required
* for the initial distribution in the domain decomposition
* and for the initial shell prediction.
*/
construct_vsites_mtop(vsite, mtop, state->x);
}
}
if (EEL_PME(fr->eeltype) || EVDW_PME(fr->vdwtype))
{
ewaldcoeff_q = fr->ewaldcoeff_q;
ewaldcoeff_lj = fr->ewaldcoeff_lj;
pmedata = &fr->pmedata;
}
else
{
pmedata = NULL;
}
}
else
{
/* This is a PME only node */
/* We don't need the state */
done_state(state);
ewaldcoeff_q = calc_ewaldcoeff_q(inputrec->rcoulomb, inputrec->ewald_rtol);
ewaldcoeff_lj = calc_ewaldcoeff_lj(inputrec->rvdw, inputrec->ewald_rtol_lj);
snew(pmedata, 1);
}
if (hw_opt->thread_affinity != threadaffOFF)
{
/* Before setting affinity, check whether the affinity has changed
* - which indicates that probably the OpenMP library has changed it
* since we first checked).
*/
gmx_check_thread_affinity_set(fplog, cr,
hw_opt, hwinfo->nthreads_hw_avail, TRUE);
/* Set the CPU affinity */
gmx_set_thread_affinity(fplog, cr, hw_opt, hwinfo);
}
/* Initiate PME if necessary,
* either on all nodes or on dedicated PME nodes only. */
if (EEL_PME(inputrec->coulombtype) || EVDW_PME(inputrec->vdwtype))
{
if (mdatoms)
{
nChargePerturbed = mdatoms->nChargePerturbed;
if (EVDW_PME(inputrec->vdwtype))
{
nTypePerturbed = mdatoms->nTypePerturbed;
}
}
if (cr->npmenodes > 0)
{
/* The PME only nodes need to know nChargePerturbed(FEP on Q) and nTypePerturbed(FEP on LJ)*/
gmx_bcast_sim(sizeof(nChargePerturbed), &nChargePerturbed, cr);
gmx_bcast_sim(sizeof(nTypePerturbed), &nTypePerturbed, cr);
}
if (cr->duty & DUTY_PME)
{
status = gmx_pme_init(pmedata, cr, npme_major, npme_minor, inputrec,
mtop ? mtop->natoms : 0, nChargePerturbed, nTypePerturbed,
(Flags & MD_REPRODUCIBLE), nthreads_pme);
if (status != 0)
{
gmx_fatal(FARGS, "Error %d initializing PME", status);
}
}
}
if (integrator[inputrec->eI].func == do_md)
{
/* Turn on signal handling on all nodes */
/*
* (A user signal from the PME nodes (if any)
* is communicated to the PP nodes.
*/
signal_handler_install();
}
if (cr->duty & DUTY_PP)
{
/* Assumes uniform use of the number of OpenMP threads */
walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(emntDefault));
if (inputrec->bPull)
{
/* Initialize pull code */
inputrec->pull_work =
init_pull(fplog, inputrec->pull, inputrec, nfile, fnm,
mtop, cr, oenv, inputrec->fepvals->init_lambda,
EI_DYNAMICS(inputrec->eI) && MASTER(cr), Flags);
}
if (inputrec->bRot)
{
/* Initialize enforced rotation code */
init_rot(fplog, inputrec, nfile, fnm, cr, state->x, box, mtop, oenv,
bVerbose, Flags);
}
if (inputrec->eSwapCoords != eswapNO)
{
/* Initialize ion swapping code */
init_swapcoords(fplog, bVerbose, inputrec, opt2fn_master("-swap", nfile, fnm, cr),
mtop, state->x, state->box, &state->swapstate, cr, oenv, Flags);
}
constr = init_constraints(fplog, mtop, inputrec, ed, state, cr);
if (DOMAINDECOMP(cr))
{
GMX_RELEASE_ASSERT(fr, "fr was NULL while cr->duty was DUTY_PP");
dd_init_bondeds(fplog, cr->dd, mtop, vsite, inputrec,
Flags & MD_DDBONDCHECK, fr->cginfo_mb);
set_dd_parameters(fplog, cr->dd, dlb_scale, inputrec, &ddbox);
setup_dd_grid(fplog, cr->dd);
}
/* Now do whatever the user wants us to do (how flexible...) */
integrator[inputrec->eI].func(fplog, cr, nfile, fnm,
oenv, bVerbose, bCompact,
nstglobalcomm,
vsite, constr,
nstepout, inputrec, mtop,
fcd, state,
mdatoms, nrnb, wcycle, ed, fr,
repl_ex_nst, repl_ex_nex, repl_ex_seed,
membed,
cpt_period, max_hours,
imdport,
Flags,
walltime_accounting);
if (inputrec->bPull)
{
finish_pull(inputrec->pull_work);
}
if (inputrec->bRot)
{
finish_rot(inputrec->rot);
}
}
else
{
GMX_RELEASE_ASSERT(pmedata, "pmedata was NULL while cr->duty was not DUTY_PP");
/* do PME only */
walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(emntPME));
gmx_pmeonly(*pmedata, cr, nrnb, wcycle, walltime_accounting, ewaldcoeff_q, ewaldcoeff_lj, inputrec);
}
wallcycle_stop(wcycle, ewcRUN);
/* Finish up, write some stuff
* if rerunMD, don't write last frame again
*/
finish_run(fplog, cr,
inputrec, nrnb, wcycle, walltime_accounting,
fr ? fr->nbv : NULL,
EI_DYNAMICS(inputrec->eI) && !MULTISIM(cr));
/* Free GPU memory and context */
free_gpu_resources(fr, cr, &hwinfo->gpu_info, fr ? fr->gpu_opt : NULL);
if (opt2bSet("-membed", nfile, fnm))
{
sfree(membed);
}
gmx_hardware_info_free(hwinfo);
/* Does what it says */
print_date_and_time(fplog, cr->nodeid, "Finished mdrun", gmx_gettime());
walltime_accounting_destroy(walltime_accounting);
/* PLUMED */
if(plumedswitch){
plumed_finalize(plumedmain);
}
/* END PLUMED */
/* Close logfile already here if we were appending to it */
if (MASTER(cr) && (Flags & MD_APPENDFILES))
{
gmx_log_close(fplog);
}
rc = (int)gmx_get_stop_condition();
done_ed(&ed);
#ifdef GMX_THREAD_MPI
/* we need to join all threads. The sub-threads join when they
exit this function, but the master thread needs to be told to
wait for that. */
if (PAR(cr) && MASTER(cr))
{
tMPI_Finalize();
}
#endif
return rc;
}
int main(int argc, char *argv[])
{
char *msg;
int seq;
int argi;
int alertcolors, alertinterval;
char *configfn = NULL;
char *checkfn = NULL;
int checkpointinterval = 900;
char acklogfn[PATH_MAX];
FILE *acklogfd = NULL;
char notiflogfn[PATH_MAX];
FILE *notiflogfd = NULL;
char *tracefn = NULL;
struct sigaction sa;
int configchanged;
time_t lastxmit = 0;
MEMDEFINE(acklogfn);
MEMDEFINE(notiflogfn);
libxymon_init(argv[0]);
/* Dont save the error buffer */
save_errbuf = 0;
/* Load alert config */
alertcolors = colorset(xgetenv("ALERTCOLORS"), ((1 << COL_GREEN) | (1 << COL_BLUE)));
alertinterval = 60*atoi(xgetenv("ALERTREPEAT"));
/* Create our loookup-trees */
hostnames = xtreeNew(strcasecmp);
testnames = xtreeNew(strcasecmp);
locations = xtreeNew(strcasecmp);
for (argi=1; (argi < argc); argi++) {
if (argnmatch(argv[argi], "--config=")) {
configfn = strdup(strchr(argv[argi], '=')+1);
}
else if (argnmatch(argv[argi], "--checkpoint-file=")) {
checkfn = strdup(strchr(argv[argi], '=')+1);
}
else if (argnmatch(argv[argi], "--checkpoint-interval=")) {
char *p = strchr(argv[argi], '=') + 1;
checkpointinterval = atoi(p);
}
else if (argnmatch(argv[argi], "--dump-config")) {
load_alertconfig(configfn, alertcolors, alertinterval);
dump_alertconfig(1);
return 0;
}
else if (argnmatch(argv[argi], "--cfid")) {
include_configid = 1;
}
else if (argnmatch(argv[argi], "--test")) {
char *testhost = NULL, *testservice = NULL, *testpage = NULL,
*testcolor = "red", *testgroups = NULL;
void *hinfo;
int testdur = 0;
FILE *logfd = NULL;
activealerts_t *awalk = NULL;
int paramno = 0;
argi++; if (argi < argc) testhost = argv[argi];
argi++; if (argi < argc) testservice = argv[argi];
argi++;
while (argi < argc) {
if (strncasecmp(argv[argi], "--duration=", 11) == 0) {
testdur = durationvalue(strchr(argv[argi], '=')+1);
}
else if (strncasecmp(argv[argi], "--color=", 8) == 0) {
testcolor = strchr(argv[argi], '=')+1;
}
else if (strncasecmp(argv[argi], "--group=", 8) == 0) {
testgroups = strchr(argv[argi], '=')+1;
}
else if (strncasecmp(argv[argi], "--time=", 7) == 0) {
fakestarttime = (time_t)atoi(strchr(argv[argi], '=')+1);
}
else {
paramno++;
if (paramno == 1) testdur = atoi(argv[argi]);
else if (paramno == 2) testcolor = argv[argi];
else if (paramno == 3) fakestarttime = (time_t) atoi(argv[argi]);
}
argi++;
}
if ((testhost == NULL) || (testservice == NULL)) {
printf("Usage: xymond_alert --test HOST SERVICE [options]\n");
printf("Possible options:\n\t[--duration=MINUTES]\n\t[--color=COLOR]\n\t[--group=GROUPNAME]\n\t[--time=TIMESPEC]\n");
return 1;
}
load_hostnames(xgetenv("HOSTSCFG"), NULL, get_fqdn());
hinfo = hostinfo(testhost);
if (hinfo) {
testpage = strdup(xmh_item(hinfo, XMH_ALLPAGEPATHS));
}
else {
errprintf("Host not found in hosts.cfg - assuming it is on the top page\n");
testpage = "";
}
awalk = (activealerts_t *)calloc(1, sizeof(activealerts_t));
awalk->hostname = find_name(hostnames, testhost);
awalk->testname = find_name(testnames, testservice);
awalk->location = find_name(locations, testpage);
awalk->ip = strdup("127.0.0.1");
awalk->color = awalk->maxcolor = parse_color(testcolor);
awalk->pagemessage = "Test of the alert configuration";
awalk->eventstart = getcurrenttime(NULL) - testdur*60;
awalk->groups = (testgroups ? strdup(testgroups) : NULL);
awalk->state = A_PAGING;
awalk->cookie = 12345;
awalk->next = NULL;
logfd = fopen("/dev/null", "w");
starttrace(NULL);
testonly = 1;
load_alertconfig(configfn, alertcolors, alertinterval);
load_holidays(0);
send_alert(awalk, logfd);
return 0;
}
else if (argnmatch(argv[argi], "--trace=")) {
tracefn = strdup(strchr(argv[argi], '=')+1);
starttrace(tracefn);
}
else if (net_worker_option(argv[argi])) {
/* Handled in the subroutine */
}
else if (standardoption(argv[argi])) {
if (showhelp) return 0;
}
else {
errprintf("Unknown option '%s'\n", argv[argi]);
}
}
/* Do the network stuff if needed */
net_worker_run(ST_ALERT, LOC_SINGLESERVER, NULL);
if (checkfn) {
load_checkpoint(checkfn);
nextcheckpoint = gettimer() + checkpointinterval;
dbgprintf("Next checkpoint at %d, interval %d\n", (int) nextcheckpoint, checkpointinterval);
}
setup_signalhandler("xymond_alert");
/* Need to handle these ourselves, so we can shutdown and save state-info */
memset(&sa, 0, sizeof(sa));
sa.sa_handler = sig_handler;
sigaction(SIGPIPE, &sa, NULL);
sigaction(SIGTERM, &sa, NULL);
sigaction(SIGINT, &sa, NULL);
sigaction(SIGCHLD, &sa, NULL);
sigaction(SIGUSR1, &sa, NULL);
sigaction(SIGHUP, &sa, NULL);
if (xgetenv("XYMONSERVERLOGS")) {
sprintf(acklogfn, "%s/acknowledge.log", xgetenv("XYMONSERVERLOGS"));
acklogfd = fopen(acklogfn, "a");
sprintf(notiflogfn, "%s/notifications.log", xgetenv("XYMONSERVERLOGS"));
notiflogfd = fopen(notiflogfn, "a");
}
/*
* The general idea here is that this loop handles receiving of alert-
* and ack-messages from the master daemon, and maintains a list of
* host+test combinations that may have alerts going out.
*
* This module does not deal with any specific alert-configuration,
* it just picks up the alert messages, maintains the list of
* known tests that are in some sort of critical condition, and
* periodically pushes alerts to the do_alert.c module for handling.
*
* The only modification of alerts that happen here is the handling
* of when the next alert is due. It calls into the next_alert()
* routine to learn when an alert should be repeated, and also
* deals with Acknowledgments that stop alerts from going out for
* a period of time.
*/
while (running) {
char *eoln, *restofmsg;
char *metadata[20];
char *p;
int metacount;
char *hostname = NULL, *testname = NULL;
struct timespec timeout;
time_t now, nowtimer;
int anytogo;
activealerts_t *awalk;
int childstat;
nowtimer = gettimer();
if (checkfn && (nowtimer > nextcheckpoint)) {
dbgprintf("Saving checkpoint\n");
nextcheckpoint = nowtimer + checkpointinterval;
save_checkpoint(checkfn);
if (acklogfd) acklogfd = freopen(acklogfn, "a", acklogfd);
if (notiflogfd) notiflogfd = freopen(notiflogfn, "a", notiflogfd);
}
timeout.tv_sec = 60; timeout.tv_nsec = 0;
msg = get_xymond_message(C_PAGE, "xymond_alert", &seq, &timeout);
if (msg == NULL) {
running = 0;
continue;
}
/* See what time it is - must happen AFTER the timeout */
now = getcurrenttime(NULL);
/* Split the message in the first line (with meta-data), and the rest */
eoln = strchr(msg, '\n');
if (eoln) {
*eoln = '\0';
restofmsg = eoln+1;
}
else {
restofmsg = "";
}
/*
* Now parse the meta-data into elements.
* We use our own "gettok()" routine which works
* like strtok(), but can handle empty elements.
*/
metacount = 0;
memset(&metadata, 0, sizeof(metadata));
p = gettok(msg, "|");
while (p && (metacount < 19)) {
metadata[metacount] = p;
metacount++;
p = gettok(NULL, "|");
}
metadata[metacount] = NULL;
if (metacount > 3) hostname = metadata[3];
if (metacount > 4) testname = metadata[4];
if ((metacount > 10) && (strncmp(metadata[0], "@@page", 6) == 0)) {
/* @@page|timestamp|sender|hostname|testname|hostip|expiretime|color|prevcolor|changetime|location|cookie|osname|classname|grouplist|modifiers */
int newcolor, newalertstatus, oldalertstatus;
dbgprintf("Got page message from %s:%s\n", hostname, testname);
traceprintf("@@page %s:%s:%s=%s\n", hostname, testname, metadata[10], metadata[7]);
awalk = find_active(hostname, testname);
if (awalk == NULL) {
char *hwalk = find_name(hostnames, hostname);
char *twalk = find_name(testnames, testname);
char *pwalk = find_name(locations, metadata[10]);
awalk = (activealerts_t *)calloc(1, sizeof(activealerts_t));
awalk->hostname = hwalk;
awalk->testname = twalk;
awalk->location = pwalk;
awalk->cookie = -1;
awalk->state = A_DEAD;
/*
* Use changetime here, if we restart the alert module then
* this gets the duration values more right than using "now".
* Also, define this only when a new alert arrives - we should
* NOT clear this when a status goes yellow->red, or if it
* flaps between yellow and red.
*/
awalk->eventstart = atoi(metadata[9]);
add_active(awalk->hostname, awalk);
traceprintf("New record\n");
}
newcolor = parse_color(metadata[7]);
oldalertstatus = ((alertcolors & (1 << awalk->color)) != 0);
newalertstatus = ((alertcolors & (1 << newcolor)) != 0);
traceprintf("state %d->%d\n", oldalertstatus, newalertstatus);
if (newalertstatus) {
/* It's in an alert state. */
awalk->color = newcolor;
awalk->state = A_PAGING;
if (newcolor > awalk->maxcolor) {
if (awalk->maxcolor != 0) {
/*
* Severity has increased (yellow -> red).
* Clear the repeat-interval, and set maxcolor to
* the new color. If it drops to yellow again,
* maxcolor stays at red, so a test that flaps
* between yellow and red will only alert on red
* the first time, and then follow the repeat
* interval.
*/
dbgprintf("Severity increased, cleared repeat interval: %s/%s %s->%s\n",
awalk->hostname, awalk->testname,
colorname(awalk->maxcolor), colorname(newcolor));
clear_interval(awalk);
}
awalk->maxcolor = newcolor;
}
}
else {
/*
* Send one "recovered" message out now, then go to A_DEAD.
* Dont update the color here - we want recoveries to go out
* only if the alert color triggered an alert
*/
awalk->state = (newcolor == COL_BLUE) ? A_DISABLED : A_RECOVERED;
}
if (oldalertstatus != newalertstatus) {
dbgprintf("Alert status changed from %d to %d\n", oldalertstatus, newalertstatus);
clear_interval(awalk);
}
if (awalk->ip) xfree(awalk->ip);
awalk->ip = strdup(metadata[5]);
awalk->cookie = atoi(metadata[11]);
if (awalk->osname) xfree(awalk->osname);
awalk->osname = (metadata[12] ? strdup(metadata[12]) : NULL);
if (awalk->classname) xfree(awalk->classname);
awalk->classname = (metadata[13] ? strdup(metadata[13]) : NULL);
if (awalk->groups) xfree(awalk->groups);
awalk->groups = (metadata[14] ? strdup(metadata[14]) : NULL);
if (awalk->pagemessage) xfree(awalk->pagemessage);
if (metadata[15]) {
/* Modifiers are more interesting than the message itself */
awalk->pagemessage = (char *)malloc(strlen(awalk->hostname) + strlen(awalk->testname) + strlen(colorname(awalk->color)) + strlen(metadata[15]) + strlen(restofmsg) + 10);
sprintf(awalk->pagemessage, "%s:%s %s\n%s\n%s",
awalk->hostname, awalk->testname, colorname(awalk->color), metadata[15], restofmsg);
}
else {
awalk->pagemessage = strdup(restofmsg);
}
}
else if ((metacount > 5) && (strncmp(metadata[0], "@@ack", 5) == 0)) {
/* @@ack|timestamp|sender|hostname|testname|hostip|expiretime */
/*
* An ack is handled simply by setting the next
* alert-time to when the ack expires.
*/
time_t nextalert = atoi(metadata[6]);
dbgprintf("Got ack message from %s:%s\n", hostname, testname);
traceprintf("@@ack: %s:%s now=%d, ackeduntil %d\n",
hostname, testname, (int)now, (int)nextalert);
awalk = find_active(hostname, testname);
if (acklogfd) {
int cookie = (awalk ? awalk->cookie : -1);
int color = (awalk ? awalk->color : 0);
fprintf(acklogfd, "%d\t%d\t%d\t%d\t%s\t%s.%s\t%s\t%s\n",
(int)now, cookie,
(int)((nextalert - now) / 60), cookie,
"np_filename_not_used",
hostname, testname,
colorname(color),
nlencode(restofmsg));
fflush(acklogfd);
}
if (awalk && (awalk->state == A_PAGING)) {
traceprintf("Record updated\n");
awalk->state = A_ACKED;
awalk->nextalerttime = nextalert;
if (awalk->ackmessage) xfree(awalk->ackmessage);
awalk->ackmessage = strdup(restofmsg);
}
else {
traceprintf("No record\n");
}
}
else if ((metacount > 4) && (strncmp(metadata[0], "@@notify", 5) == 0)) {
/* @@notify|timestamp|sender|hostname|testname|pagepath */
char *hwalk = find_name(hostnames, hostname);
char *twalk = find_name(testnames, testname);
char *pwalk = find_name(locations, (metadata[5] ? metadata[5] : ""));
awalk = (activealerts_t *)calloc(1, sizeof(activealerts_t));
awalk->hostname = hwalk;
awalk->testname = twalk;
awalk->location = pwalk;
awalk->cookie = -1;
awalk->pagemessage = strdup(restofmsg);
awalk->eventstart = getcurrenttime(NULL);
awalk->state = A_NOTIFY;
add_active(awalk->hostname, awalk);
}
else if ((metacount > 3) &&
((strncmp(metadata[0], "@@drophost", 10) == 0) || (strncmp(metadata[0], "@@dropstate", 11) == 0))) {
/* @@drophost|timestamp|sender|hostname */
/* @@dropstate|timestamp|sender|hostname */
xtreePos_t handle;
handle = xtreeFind(hostnames, hostname);
if (handle != xtreeEnd(hostnames)) {
alertanchor_t *anchor = (alertanchor_t *)xtreeData(hostnames, handle);
for (awalk = anchor->head; (awalk); awalk = awalk->next) awalk->state = A_DEAD;
}
}
else if ((metacount > 4) && (strncmp(metadata[0], "@@droptest", 10) == 0)) {
/* @@droptest|timestamp|sender|hostname|testname */
awalk = find_active(hostname, testname);
if (awalk) awalk->state = A_DEAD;
}
else if ((metacount > 4) && (strncmp(metadata[0], "@@renamehost", 12) == 0)) {
/* @@renamehost|timestamp|sender|hostname|newhostname */
/*
* We handle rename's simply by dropping the alert. If there is still an
* active alert for the host, it will have to be dealt with when the next
* status update arrives.
*/
xtreePos_t handle;
handle = xtreeFind(hostnames, hostname);
if (handle != xtreeEnd(hostnames)) {
alertanchor_t *anchor = (alertanchor_t *)xtreeData(hostnames, handle);
for (awalk = anchor->head; (awalk); awalk = awalk->next) awalk->state = A_DEAD;
}
}
else if ((metacount > 5) && (strncmp(metadata[0], "@@renametest", 12) == 0)) {
/* @@renametest|timestamp|sender|hostname|oldtestname|newtestname */
/*
* We handle rename's simply by dropping the alert. If there is still an
* active alert for the host, it will have to be dealt with when the next
* status update arrives.
*/
awalk = find_active(hostname, testname);
if (awalk) awalk->state = A_DEAD;
}
else if (strncmp(metadata[0], "@@shutdown", 10) == 0) {
running = 0;
errprintf("Got a shutdown message\n");
continue;
}
else if (strncmp(metadata[0], "@@logrotate", 11) == 0) {
char *fn = xgetenv("XYMONCHANNEL_LOGFILENAME");
if (fn && strlen(fn)) {
reopen_file(fn, "a", stdout);
reopen_file(fn, "a", stderr);
if (tracefn) {
stoptrace();
starttrace(tracefn);
}
}
continue;
}
else if (strncmp(metadata[0], "@@reload", 8) == 0) {
/* Nothing ... right now */
}
else if (strncmp(metadata[0], "@@idle", 6) == 0) {
/* Timeout */
}
/*
* When a burst of alerts happen, we get lots of alert messages
* coming in quickly. So lets handle them in bunches and only
* do the full alert handling once every 10 secs - that lets us
* combine a bunch of alerts into one transmission process.
*/
if (nowtimer < (lastxmit+10)) continue;
lastxmit = nowtimer;
/*
* Loop through the activealerts list and see if anything is pending.
* This is an optimization, we could just as well just fork off the
* notification child and let it handle all of it. But there is no
* reason to fork a child process unless it is going to do something.
*/
configchanged = load_alertconfig(configfn, alertcolors, alertinterval);
configchanged += load_holidays(0);
anytogo = 0;
for (awalk = alistBegin(); (awalk); awalk = alistNext()) {
int anymatch = 0;
switch (awalk->state) {
case A_NORECIP:
if (!configchanged) break;
/* The configuration has changed - switch NORECIP -> PAGING */
awalk->state = A_PAGING;
clear_interval(awalk);
/* Fall through */
case A_PAGING:
if (have_recipient(awalk, &anymatch)) {
if (awalk->nextalerttime <= now) anytogo++;
}
else {
if (!anymatch) {
awalk->state = A_NORECIP;
cleanup_alert(awalk);
}
}
break;
case A_ACKED:
if (awalk->nextalerttime <= now) {
/* An ack has expired, so drop the ack message and switch to A_PAGING */
anytogo++;
if (awalk->ackmessage) xfree(awalk->ackmessage);
awalk->state = A_PAGING;
}
break;
case A_RECOVERED:
case A_DISABLED:
case A_NOTIFY:
anytogo++;
break;
case A_DEAD:
break;
}
}
dbgprintf("%d alerts to go\n", anytogo);
if (anytogo) {
pid_t childpid;
childpid = fork();
if (childpid == 0) {
/* The child */
start_alerts();
for (awalk = alistBegin(); (awalk); awalk = alistNext()) {
switch (awalk->state) {
case A_PAGING:
if (awalk->nextalerttime <= now) {
send_alert(awalk, notiflogfd);
}
break;
case A_ACKED:
/* Cannot be A_ACKED unless the ack is still valid, so no alert. */
break;
case A_RECOVERED:
case A_DISABLED:
case A_NOTIFY:
send_alert(awalk, notiflogfd);
break;
case A_NORECIP:
case A_DEAD:
break;
}
}
finish_alerts();
/* Child does not continue */
exit(0);
}
else if (childpid < 0) {
errprintf("Fork failed, cannot send alerts: %s\n", strerror(errno));
}
}
/* Update the state flag and the next-alert timestamp */
for (awalk = alistBegin(); (awalk); awalk = alistNext()) {
switch (awalk->state) {
case A_PAGING:
if (awalk->nextalerttime <= now) awalk->nextalerttime = next_alert(awalk);
break;
case A_NORECIP:
break;
case A_ACKED:
/* Still cannot get here except if ack is still valid */
break;
case A_RECOVERED:
case A_DISABLED:
case A_NOTIFY:
awalk->state = A_DEAD;
/* Fall through */
case A_DEAD:
cleanup_alert(awalk);
break;
}
}
clean_all_active();
/* Pickup any finished child processes to avoid zombies */
while (wait3(&childstat, WNOHANG, NULL) > 0) ;
}
if (checkfn) save_checkpoint(checkfn);
if (acklogfd) fclose(acklogfd);
if (notiflogfd) fclose(notiflogfd);
stoptrace();
MEMUNDEFINE(notiflogfn);
MEMUNDEFINE(acklogfn);
if (termsig >= 0) {
errprintf("Terminated by signal %d\n", termsig);
}
return 0;
}
/// @brief Function to run one a single program /// /// @callgraph /// @callergraph /// /// @section License /// Use of this code, either in source or compiled form, is subject to license from the authors. /// Copyright \htmlonly © \endhtmlonly Richard Evans, 2009-2011. All Rights Reserved. /// /// @section Information /// @author Richard Evans, [email protected] /// @version 1.1 /// @date 09/03/2011 /// /// @return EXIT_SUCCESS /// /// @internal /// Created: 02/10/2008 /// Revision: 1.1 09/03/2011 ///===================================================================================== /// int run(){ // Check for calling of function if(err::check==true) std::cout << "sim::run has been called" << std::endl; // Initialise simulation data structures sim::initialize(mp::num_materials); anisotropy::initialize(atoms::num_atoms, atoms::type_array, mp::mu_s_array); // now seed generator mtrandom::grnd.seed(vmpi::parallel_rng_seed(mtrandom::integration_seed)); // Check for load spin configurations from checkpoint if(sim::load_checkpoint_flag) load_checkpoint(); { // Set up statistical data sets #ifdef MPICF int num_atoms_for_statistics = vmpi::num_core_atoms+vmpi::num_bdry_atoms; #else int num_atoms_for_statistics = atoms::num_atoms; #endif // unroll list of non-magnetic materials std::vector<bool> non_magnetic_materials_array(mp::num_materials, false); for(int m = 0; m < mp::num_materials; m++){ if( mp::material[m].non_magnetic == 2 ) non_magnetic_materials_array[m] = true; } stats::initialize(num_atoms_for_statistics, mp::num_materials, atoms::m_spin_array, atoms::type_array, atoms::category_array, non_magnetic_materials_array); } // Precalculate initial statistics stats::update(atoms::x_spin_array, atoms::y_spin_array, atoms::z_spin_array, atoms::m_spin_array); // initialise dipole field calculation dipole::initialize(cells::num_atoms_in_unit_cell, cells::num_cells, cells::num_local_cells, cells::macro_cell_size, cells::local_cell_array, cells::num_atoms_in_cell, cells::num_atoms_in_cell_global, // <---- cells::index_atoms_array, cells::volume_array, cells::pos_and_mom_array, cells::atom_in_cell_coords_array_x, cells::atom_in_cell_coords_array_y, cells::atom_in_cell_coords_array_z, atoms::type_array, cells::atom_cell_id_array, atoms::x_coord_array, atoms::y_coord_array, atoms::z_coord_array, atoms::num_atoms ); // Initialize GPU acceleration if enabled if(gpu::acceleration) gpu::initialize(); // For MPI version, calculate initialisation time if(vmpi::my_rank==0){ #ifdef MPICF std::cout << "Time for initialisation: " << MPI_Wtime()-vmpi::start_time << std::endl; zlog << zTs() << "Time for initialisation: " << MPI_Wtime()-vmpi::start_time << std::endl; vmpi::start_time=MPI_Wtime(); // reset timer #endif } // Set timer for runtime stopwatch_t stopwatch; stopwatch.start(); // Precondition spins at equilibration temperature sim::internal::monte_carlo_preconditioning(); // For MPI version, calculate initialisation time if(vmpi::my_rank==0){ std::cout << "Starting Simulation with Program "; zlog << zTs() << "Starting Simulation with Program "; } // Now set initial compute time #ifdef MPICF vmpi::ComputeTime=MPI_Wtime(); vmpi::WaitTime=MPI_Wtime(); vmpi::TotalComputeTime=0.0; vmpi::TotalWaitTime=0.0; #endif // Select program to run switch(sim::program){ case 0: if(vmpi::my_rank==0){ std::cout << "Benchmark..." << std::endl; zlog << "Benchmark..." << std::endl; } program::bmark(); break; case 1: if(vmpi::my_rank==0){ std::cout << "Time-Series..." << std::endl; zlog << "Time-Series..." << std::endl; } program::time_series(); break; case 2: if(vmpi::my_rank==0){ std::cout << "Hysteresis-Loop..." << std::endl; zlog << "Hysteresis-Loop..." << std::endl; } program::hysteresis(); break; case 3: if(vmpi::my_rank==0){ std::cout << "Static-Hysteresis-Loop..." << std::endl; zlog << "Static-Hysteresis-Loop..." << std::endl; } program::static_hysteresis(); break; case 4: if(vmpi::my_rank==0){ std::cout << "Curie-Temperature..." << std::endl; zlog << "Curie-Temperature..." << std::endl; } program::curie_temperature(); break; case 5: if(vmpi::my_rank==0){ std::cout << "Field-Cool..." << std::endl; zlog << "Field-Cool..." << std::endl; } program::field_cool(); break; case 6: if(vmpi::my_rank==0){ std::cout << "Temperature-Pulse..." << std::endl; zlog << "Temperature-Pulse..." << std::endl; } program::temperature_pulse(); break; case 7: if(vmpi::my_rank==0){ std::cout << "HAMR-Simulation..." << std::endl; zlog << "HAMR-Simulation..." << std::endl; } program::hamr(); break; case 8: if(vmpi::my_rank==0){ std::cout << "CMC-Anisotropy..." << std::endl; zlog << "CMC-Anisotropy..." << std::endl; } program::cmc_anisotropy(); break; case 9: if(vmpi::my_rank==0){ std::cout << "Hybrid-CMC..." << std::endl; zlog << "Hybrid-CMC..." << std::endl; } program::hybrid_cmc(); break; case 10: if(vmpi::my_rank==0){ std::cout << "Reverse-Hybrid-CMC..." << std::endl; zlog << "Reverse-Hybrid-CMC..." << std::endl; } program::reverse_hybrid_cmc(); break; case 11: if(vmpi::my_rank==0){ std::cout << "LaGrange-Multiplier..." << std::endl; zlog << "LaGrange-Multiplier..." << std::endl; } program::lagrange_multiplier(); break; case 12: if(vmpi::my_rank==0){ std::cout << "partial-hysteresis-loop..." << std::endl; zlog << "partial-hysteresis-loop..." << std::endl; } program::partial_hysteresis_loop(); break; case 13: if(vmpi::my_rank==0){ std::cout << "localised-temperature-pulse..." << std::endl; zlog << "localised-temperature-pulse..." << std::endl; } program::localised_temperature_pulse(); break; case 14: if(vmpi::my_rank==0){ std::cout << "effective-damping..." << std::endl; zlog << "effective-damping..." << std::endl; } program::effective_damping(); break; case 15: if(vmpi::my_rank==0){ std::cout << "fmr..." << std::endl; zlog << "fmr..." << std::endl; } program::fmr(); break; case 16: if(vmpi::my_rank==0){ std::cout << "localised-field-cool..." << std::endl; zlog << "localised-field-cool..." << std::endl; } program::local_field_cool(); break; case 50: if(vmpi::my_rank==0){ std::cout << "Diagnostic-Boltzmann..." << std::endl; zlog << "Diagnostic-Boltzmann..." << std::endl; } program::boltzmann_dist(); break; case 51: if(vmpi::my_rank==0){ std::cout << "Setting..." << std::endl; zlog << "Setting..." << std::endl; } program::setting_process(); break; default:{ std::cerr << "Unknown Internal Program ID "<< sim::program << " requested, exiting" << std::endl; zlog << "Unknown Internal Program ID "<< sim::program << " requested, exiting" << std::endl; exit (EXIT_FAILURE); } } std::cout << "Simulation run time [s]: " << stopwatch.elapsed_seconds() << std::endl; zlog << zTs() << "Simulation run time [s]: " << stopwatch.elapsed_seconds() << std::endl; //------------------------------------------------ // Output Monte Carlo statistics if applicable //------------------------------------------------ if(sim::integrator==1){ std::cout << "Monte Carlo statistics:" << std::endl; std::cout << "\tTotal moves: " << long(sim::mc_statistics_moves) << std::endl; std::cout << "\t" << ((sim::mc_statistics_moves - sim::mc_statistics_reject)/sim::mc_statistics_moves)*100.0 << "% Accepted" << std::endl; std::cout << "\t" << (sim::mc_statistics_reject/sim::mc_statistics_moves)*100.0 << "% Rejected" << std::endl; zlog << zTs() << "Monte Carlo statistics:" << std::endl; zlog << zTs() << "\tTotal moves: " << sim::mc_statistics_moves << std::endl; zlog << zTs() << "\t" << ((sim::mc_statistics_moves - sim::mc_statistics_reject)/sim::mc_statistics_moves)*100.0 << "% Accepted" << std::endl; zlog << zTs() << "\t" << (sim::mc_statistics_reject/sim::mc_statistics_moves)*100.0 << "% Rejected" << std::endl; } if(sim::integrator==3 || sim::integrator==4){ std::cout << "Constrained Monte Carlo statistics:" << std::endl; std::cout << "\tTotal moves: " << cmc::mc_total << std::endl; std::cout << "\t" << (cmc::mc_success/cmc::mc_total)*100.0 << "% Accepted" << std::endl; std::cout << "\t" << (cmc::energy_reject/cmc::mc_total)*100.0 << "% Rejected (Energy)" << std::endl; std::cout << "\t" << (cmc::sphere_reject/cmc::mc_total)*100.0 << "% Rejected (Sphere)" << std::endl; zlog << zTs() << "Constrained Monte Carlo statistics:" << std::endl; zlog << zTs() << "\tTotal moves: " << cmc::mc_total << std::endl; zlog << zTs() << "\t" << (cmc::mc_success/cmc::mc_total)*100.0 << "% Accepted" << std::endl; zlog << zTs() << "\t" << (cmc::energy_reject/cmc::mc_total)*100.0 << "% Rejected (Energy)" << std::endl; zlog << zTs() << "\t" << (cmc::sphere_reject/cmc::mc_total)*100.0 << "% Rejected (Sphere)" << std::endl; } //program::LLB_Boltzmann(); // De-initialize GPU if(gpu::acceleration) gpu::finalize(); // optionally save checkpoint file if(sim::save_checkpoint_flag && !sim::save_checkpoint_continuous_flag) save_checkpoint(); return EXIT_SUCCESS; }
