* the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "config.h"
#include <algorithm>
#include <unistd.h>
#endif
-#include "typedefs.h"
-#include "copyrite.h"
-#include "force.h"
-#include "mdrun.h"
-#include "md_logging.h"
-#include "md_support.h"
-#include "network.h"
-#include "names.h"
-#include "disre.h"
-#include "orires.h"
-#include "pme.h"
-#include "mdatoms.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/oenv.h"
+#include "gromacs/legacyheaders/force.h"
+#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/legacyheaders/md_logging.h"
+#include "gromacs/legacyheaders/md_support.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/disre.h"
+#include "gromacs/legacyheaders/orires.h"
+#include "gromacs/legacyheaders/pme.h"
+#include "gromacs/legacyheaders/mdatoms.h"
#include "repl_ex.h"
#include "deform.h"
-#include "qmmm.h"
-#include "domdec.h"
-#include "coulomb.h"
-#include "constr.h"
-#include "mvdata.h"
-#include "checkpoint.h"
+#include "gromacs/legacyheaders/qmmm.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/coulomb.h"
+#include "gromacs/legacyheaders/constr.h"
+#include "gromacs/legacyheaders/mvdata.h"
+#include "gromacs/legacyheaders/checkpoint.h"
#include "gromacs/topology/mtop_util.h"
-#include "sighandler.h"
-#include "txtdump.h"
-#include "gmx_detect_hardware.h"
-#include "gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/sighandler.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/gmx_detect_hardware.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
#include "gromacs/gmxpreprocess/calc_verletbuf.h"
#include "membed.h"
-#include "gmx_thread_affinity.h"
-#include "inputrec.h"
-#include "main.h"
+#include "gromacs/legacyheaders/gmx_thread_affinity.h"
+#include "gromacs/legacyheaders/inputrec.h"
+#include "gromacs/legacyheaders/main.h"
#include "gromacs/essentialdynamics/edsam.h"
#include "gromacs/fileio/tpxio.h"
#include "corewrap.h"
#endif
-#include "gpu_utils.h"
-#include "nbnxn_cuda_data_mgmt.h"
+#include "gromacs/legacyheaders/gpu_utils.h"
typedef struct {
gmx_integrator_t *func;
}
}
-/* Frees GPU memory and destroys the CUDA context.
- *
- * Note that this function needs to be called even if GPUs are not used
- * in this run because the PME ranks have no knowledge of whether GPUs
- * are used or not, but all ranks need to enter the barrier below.
- */
-static void free_gpu_resources(const t_forcerec *fr,
- const t_commrec *cr)
-{
- gmx_bool bIsPPrankUsingGPU;
- char gpu_err_str[STRLEN];
-
- bIsPPrankUsingGPU = (cr->duty & DUTY_PP) && fr != NULL && fr->nbv != NULL && fr->nbv->bUseGPU;
-
- if (bIsPPrankUsingGPU)
- {
- /* free nbnxn data in GPU memory */
- nbnxn_cuda_free(fr->nbv->cu_nbv);
-
- /* With tMPI we need to wait for all ranks to finish deallocation before
- * destroying the context in free_gpu() as some ranks may be sharing
- * GPU and context.
- * Note: as only PP ranks need to free GPU resources, so it is safe to
- * not call the barrier on PME ranks.
- */
-#ifdef GMX_THREAD_MPI
- if (PAR(cr))
- {
- gmx_barrier(cr);
- }
-#endif /* GMX_THREAD_MPI */
-
- /* uninitialize GPU (by destroying the context) */
- if (!free_gpu(gpu_err_str))
- {
- gmx_warning("On node %d failed to free GPU #%d: %s",
- cr->nodeid, get_current_gpu_device_id(), gpu_err_str);
- }
- }
-}
-
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,
if (SIMMASTER(cr))
{
/* Read (nearly) all data required for the simulation */
- read_tpx_state(ftp2fn(efTPX, nfile, fnm), inputrec, state, NULL, mtop);
+ read_tpx_state(ftp2fn(efTPR, nfile, fnm), inputrec, state, NULL, mtop);
if (inputrec->cutoff_scheme != ecutsVERLET &&
((Flags & MD_TESTVERLET) || getenv("GMX_VERLET_SCHEME") != NULL))
" 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 */
#ifdef GMX_THREAD_MPI
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 nodes");
+ gmx_fatal(FARGS, "You need to explicitly specify the number of MPI threads (-ntmpi) when using separate PME ranks");
}
#endif
if (hw_opt->nthreads_omp_pme != hw_opt->nthreads_omp &&
cr->npmenodes <= 0)
{
- gmx_fatal(FARGS, "You need to explicitly specify the number of PME nodes (-npme) when using different number of OpenMP threads for PP and PME nodes");
+ gmx_fatal(FARGS, "You need to explicitly specify the number of PME ranks (-npme) when using different number of OpenMP threads for PP and PME ranks");
}
}
#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 process was requested through mpirun/mpiexec"
+ "but %s was not started through mpirun/mpiexec or only one rank was requested through mpirun/mpiexec"
#endif
#endif
- , ShortProgram()
+ , output_env_get_program_display_name(oenv)
);
}
if (cr->npmenodes > 0)
{
gmx_fatal_collective(FARGS, cr, NULL,
- "PME nodes are requested, but the system does not use PME electrostatics or LJ-PME");
+ "PME-only ranks are requested, but the system does not use PME for electrostatics or LJ");
}
cr->npmenodes = 0;
}
}
- if (((MASTER(cr) || (Flags & MD_SEPPOT)) && (Flags & MD_APPENDFILES))
-#ifdef GMX_THREAD_MPI
- /* With thread MPI only the master node/thread exists in mdrun.c,
- * therefore non-master nodes need to open the "seppot" log file here.
- */
- || (!MASTER(cr) && (Flags & MD_SEPPOT))
-#endif
- )
+ if (MASTER(cr) && (Flags & MD_APPENDFILES))
{
- gmx_log_open(ftp2fn(efLOG, nfile, fnm), cr, !(Flags & MD_SEPPOT),
+ gmx_log_open(ftp2fn(efLOG, nfile, fnm), cr,
Flags, &fplog);
}
/*init_forcerec(fplog,fr,fcd,inputrec,mtop,cr,box,FALSE,
"nofile","nofile","nofile","nofile",FALSE,pforce);
*/
- fr->bSepDVDL = ((Flags & MD_SEPPOT) == MD_SEPPOT);
/* Initialize QM-MM */
if (fr->bQMMM)
*/
finish_run(fplog, cr,
inputrec, nrnb, wcycle, walltime_accounting,
- fr != NULL && fr->nbv != NULL && fr->nbv->bUseGPU ?
- nbnxn_cuda_get_timings(fr->nbv->cu_nbv) : NULL,
+ fr ? fr->nbv : NULL,
EI_DYNAMICS(inputrec->eI) && !MULTISIM(cr));
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff