typedef struct
{
int nr_inputfiles; /* The number of tpr and mdp input files */
- gmx_int64_t orig_sim_steps; /* Number of steps to be done in the real simulation */
- gmx_int64_t orig_init_step; /* Init step for the real simulation */
+ int64_t orig_sim_steps; /* Number of steps to be done in the real simulation */
+ int64_t orig_init_step; /* Init step for the real simulation */
real *rcoulomb; /* The coulomb radii [0...nr_inputfiles] */
real *rvdw; /* The vdW radii */
real *rlist; /* Neighbourlist cutoff radius */
};
static int parse_logfile(const char *logfile, const char *errfile,
- t_perf *perfdata, int test_nr, int presteps, gmx_int64_t cpt_steps,
+ t_perf *perfdata, int test_nr, int presteps, int64_t cpt_steps,
int nnodes)
{
FILE *fp;
float dum1, dum2, dum3, dum4;
int ndum;
int npme;
- gmx_int64_t resetsteps = -1;
+ int64_t resetsteps = -1;
gmx_bool bFoundResetStr = FALSE;
gmx_bool bResetChecked = FALSE;
{
if (std::strstr(line, matchstrcr) != nullptr)
{
- sprintf(dumstring, "step %s", "%" GMX_SCNd64);
+ sprintf(dumstring, "step %s", "%" SCNd64);
sscanf(line, dumstring, &resetsteps);
bFoundResetStr = TRUE;
if (resetsteps == presteps+cpt_steps)
}
else
{
- sprintf(dumstring, "%" GMX_PRId64, resetsteps);
- sprintf(dumstring2, "%" GMX_PRId64, presteps+cpt_steps);
+ sprintf(dumstring, "%" PRId64, resetsteps);
+ sprintf(dumstring2, "%" PRId64, presteps+cpt_steps);
fprintf(stderr, "WARNING: Time step counters were reset at step %s,\n"
" though they were supposed to be reset at step %s!\n",
dumstring, dumstring2);
static void modify_PMEsettings(
- gmx_int64_t simsteps, /* Set this value as number of time steps */
- gmx_int64_t init_step, /* Set this value as init_step */
+ int64_t simsteps, /* Set this value as number of time steps */
+ int64_t init_step, /* Set this value as init_step */
const char *fn_best_tpr, /* tpr file with the best performance */
const char *fn_sim_tpr) /* name of tpr file to be launched */
{
ir->init_step = init_step;
/* Write the tpr file which will be launched */
- sprintf(buf, "Writing optimized simulation file %s with nsteps=%s.\n", fn_sim_tpr, "%" GMX_PRId64);
+ sprintf(buf, "Writing optimized simulation file %s with nsteps=%s.\n", fn_sim_tpr, "%" PRId64);
fprintf(stdout, buf, ir->nsteps);
fflush(stdout);
write_tpx_state(fn_sim_tpr, ir, &state, &mtop);
static void make_benchmark_tprs(
const char *fn_sim_tpr, /* READ : User-provided tpr file */
char *fn_bench_tprs[], /* WRITE: Names of benchmark tpr files */
- gmx_int64_t benchsteps, /* Number of time steps for benchmark runs */
- gmx_int64_t statesteps, /* Step counter in checkpoint file */
+ int64_t benchsteps, /* Number of time steps for benchmark runs */
+ int64_t statesteps, /* Step counter in checkpoint file */
real rmin, /* Minimal Coulomb radius */
real rmax, /* Maximal Coulomb radius */
real bScaleRvdw, /* Scale rvdw along with rcoulomb */
sprintf(buf, "Making benchmark tpr file%s with %s time step%s",
- *ntprs > 1 ? "s" : "", "%" GMX_PRId64, benchsteps > 1 ? "s" : "");
+ *ntprs > 1 ? "s" : "", "%" PRId64, benchsteps > 1 ? "s" : "");
fprintf(stdout, buf, benchsteps);
if (statesteps > 0)
{
- sprintf(buf, " (adding %s steps from checkpoint file)", "%" GMX_PRId64);
+ sprintf(buf, " (adding %s steps from checkpoint file)", "%" PRId64);
fprintf(stdout, buf, statesteps);
benchsteps += statesteps;
}
sprintf(buf, "_bench%.2d.tpr", j);
std::strcat(fn_bench_tprs[j], buf);
fprintf(stdout, "Writing benchmark tpr %s with nsteps=", fn_bench_tprs[j]);
- fprintf(stdout, "%" GMX_PRId64, ir->nsteps);
+ fprintf(stdout, "%" PRId64, ir->nsteps);
if (j > 0)
{
fprintf(stdout, ", scaling factor %f\n", fac);
const t_filenm *fnm, /* List of filenames from command line */
int nfile, /* Number of files specified on the cmdl. */
int presteps, /* DLB equilibration steps, is checked */
- gmx_int64_t cpt_steps, /* Time step counter in the checkpoint */
+ int64_t cpt_steps, /* Time step counter in the checkpoint */
gmx_bool bCheck, /* Check whether benchmark mdrun works */
const char *eligible_gpu_ids) /* GPU IDs for
* constructing mdrun command lines */
real maxPMEfraction,
real minPMEfraction,
int npme_fixed,
- gmx_int64_t bench_nsteps,
+ int64_t bench_nsteps,
const t_filenm *fnm,
int nfile,
int sim_part,
if (bench_nsteps > 10000 || bench_nsteps < 100)
{
fprintf(stderr, "WARNING: steps=");
- fprintf(stderr, "%" GMX_PRId64, bench_nsteps);
+ fprintf(stderr, "%" PRId64, bench_nsteps);
fprintf(stderr, ". Are you sure you want to perform so %s steps for each benchmark?\n", (bench_nsteps < 100) ? "few" : "many");
}
real rmin = 0.0, rmax = 0.0; /* min and max value for rcoulomb if scaling is requested */
real rcoulomb = -1.0; /* Coulomb radius as set in .tpr file */
gmx_bool bScaleRvdw = TRUE;
- gmx_int64_t bench_nsteps = BENCHSTEPS;
- gmx_int64_t new_sim_nsteps = -1; /* -1 indicates: not set by the user */
- gmx_int64_t cpt_steps = 0; /* Step counter in .cpt input file */
+ int64_t bench_nsteps = BENCHSTEPS;
+ int64_t new_sim_nsteps = -1; /* -1 indicates: not set by the user */
+ int64_t cpt_steps = 0; /* Step counter in .cpt input file */
int presteps = 1500; /* Do a full cycle reset after presteps steps */
gmx_bool bOverwrite = FALSE, bKeepTPR;
gmx_bool bLaunch = FALSE;
fprintf(fp, "The mdrun command is : %s\n", cmd_mdrun);
fprintf(fp, "mdrun args benchmarks : %s\n", cmd_args_bench);
fprintf(fp, "Benchmark steps : ");
- fprintf(fp, "%" GMX_PRId64, bench_nsteps);
+ fprintf(fp, "%" PRId64, bench_nsteps);
fprintf(fp, "\n");
fprintf(fp, "dlb equilibration steps : %d\n", presteps);
if (sim_part > 1)
{
fprintf(fp, "Checkpoint time step : ");
- fprintf(fp, "%" GMX_PRId64, cpt_steps);
+ fprintf(fp, "%" PRId64, cpt_steps);
fprintf(fp, "\n");
}
fprintf(fp, "mdrun args at launchtime: %s\n", cmd_args_launch);
{
bOverwrite = TRUE;
fprintf(stderr, "Note: Simulation input file %s will have ", opt2fn("-so", NFILE, fnm));
- fprintf(stderr, "%" GMX_PRId64, new_sim_nsteps+cpt_steps);
+ fprintf(stderr, "%" PRId64, new_sim_nsteps+cpt_steps);
fprintf(stderr, " steps.\n");
fprintf(fp, "Simulation steps : ");
- fprintf(fp, "%" GMX_PRId64, new_sim_nsteps);
+ fprintf(fp, "%" PRId64, new_sim_nsteps);
fprintf(fp, "\n");
}
if (repeats > 1)
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff