*/
#include "gmxpre.h"
-#include "mdrun_main.h"
-
#include "config.h"
#include <stdio.h>
#include <string.h>
+#include "gromacs/commandline/pargs.h"
+#include "gromacs/fileio/filenm.h"
#include "gromacs/legacyheaders/checkpoint.h"
#include "gromacs/legacyheaders/copyrite.h"
#include "gromacs/legacyheaders/macros.h"
#include "gromacs/legacyheaders/readinp.h"
#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/legacyheaders/types/commrec.h"
-
-#include "gromacs/commandline/pargs.h"
-#include "gromacs/fileio/filenm.h"
#include "gromacs/utility/fatalerror.h"
+#include "mdrun_main.h"
+
static bool is_multisim_option_set(int argc, const char *const argv[])
{
for (int i = 0; i < argc; ++i)
};
t_commrec *cr;
t_filenm fnm[] = {
- { efTPX, NULL, NULL, ffREAD },
+ { efTPR, NULL, NULL, ffREAD },
{ efTRN, "-o", NULL, ffWRITE },
{ efCOMPRESSED, "-x", NULL, ffOPTWR },
{ efCPT, "-cpi", NULL, ffOPTRD },
{ "-ntomp_pme", FALSE, etINT, {&hw_opt.nthreads_omp_pme},
"Number of OpenMP threads per MPI rank to start (0 is -ntomp)" },
{ "-pin", FALSE, etENUM, {thread_aff_opt},
- "Set thread affinities" },
+ "Whether mdrun should try to set thread affinities" },
{ "-pinoffset", FALSE, etINT, {&hw_opt.core_pinning_offset},
- "The starting logical core number for pinning to cores; used to avoid pinning threads from different mdrun instances to the same core" },
+ "The lowest logical core number to which mdrun should pin the first thread" },
{ "-pinstride", FALSE, etINT, {&hw_opt.core_pinning_stride},
"Pinning distance in logical cores for threads, use 0 to minimize the number of threads per physical core" },
{ "-gpu_id", FALSE, etSTR, {&hw_opt.gpu_opt.gpu_id},