/**
* \brief Time the force calculation.
* This times the force calculation without
* propagating the system. It therfor does
* not include e.g. verlet list updates.
*
* @return Time per integration in ms.
*/
double time_force_calc(int default_samples)
{
int rds = timing_samples > 0 ? timing_samples : default_samples;
int i;
Utils::Statistics::RunningAverage<double> running_average;
if (mpi_integrate(0, 0))
return -1;
/* perform force calculation test */
for (i = 0; i < rds; i++) {
const double tick = MPI_Wtime();
if (mpi_integrate(0, -1))
return -1;
const double tock = MPI_Wtime();
running_average.add_sample((tock - tick));
}
if(running_average.avg() <= 5*MPI_Wtick()) {
runtimeWarning("Clock resolution is to low to reliably time integration.");
}
if(running_average.sig() >= 0.1*running_average.avg()) {
runtimeWarning("Statistics of tuning samples is very bad.");
}
/* MPI returns s, return value should be in ms. */
return 1000.*running_average.avg();
}
static double time_calc(int rds)
{
if (mpi_integrate(0, 0))
return -1;
/* perform force calculation test */
markTime();
if (mpi_integrate(rds, -1))
return -1;
markTime();
return diffTime()/rds;
}
/**
* \brief Time the integration.
* This times the integration and
* propagates the system.
*
* @param rds Number of steps to integrate.
* @return Time per integration in ms.
*/
static double time_calc(int rds)
{
if (mpi_integrate(0, 0))
return -1;
/* perform force calculation test */
const double tick = MPI_Wtime();
if (mpi_integrate(rds, -1))
return -1;
const double tock = MPI_Wtime();
/* MPI returns s, return value should be in ms. */
return 1000.*(tock - tick)/rds;
}
int tclcommand_integrate(ClientData data, Tcl_Interp *interp, int argc, char **argv)
{
int n_steps;
INTEG_TRACE(fprintf(stderr,"%d: integrate:\n",this_node));
if (argc < 1) {
Tcl_AppendResult(interp, "wrong # args: \n\"", (char *) NULL);
return tclcommand_integrate_print_usage(interp); }
else if (argc < 2) { return tclcommand_integrate_print_status(interp); }
if (ARG1_IS_S("set")) {
if (argc < 3) return tclcommand_integrate_print_status(interp);
if (ARG_IS_S(2,"nvt")) return tclcommand_integrate_set_nvt(interp, argc, argv);
#ifdef NPT
else if (ARG_IS_S(2,"npt_isotropic")) return tclcommand_integrate_set_npt_isotropic(interp, argc, argv);
#endif
else {
Tcl_AppendResult(interp, "unknown integrator method:\n", (char *)NULL);
return tclcommand_integrate_print_usage(interp);
}
} else if ( !ARG_IS_I(1,n_steps) ) return tclcommand_integrate_print_usage(interp);
/* go on with integrate <n_steps> */
if(n_steps < 0) {
Tcl_AppendResult(interp, "illegal number of steps (must be >0) \n", (char *) NULL);
return tclcommand_integrate_print_usage(interp);;
}
/* perform integration */
if (mpi_integrate(n_steps))
return mpi_gather_runtime_errors(interp, TCL_OK);
return TCL_OK;
}
double time_force_calc(int default_samples)
{
int rds = timing_samples > 0 ? timing_samples : default_samples;
int i;
if (mpi_integrate(0, 0))
return -1;
/* perform force calculation test */
markTime();
for (i = 0; i < rds; i++) {
if (mpi_integrate(0, -1))
return -1;
}
markTime();
return diffTime()/rds;
}
int tclcommand_integrate(ClientData data, Tcl_Interp *interp, int argc,
char **argv) {
int n_steps, reuse_forces = 0;
INTEG_TRACE(fprintf(stderr, "%d: integrate:\n", this_node));
if (argc < 1) {
Tcl_AppendResult(interp, "wrong # args: \n\"", (char *)NULL);
return tclcommand_integrate_print_usage(interp);
} else if (argc < 2) {
return tclcommand_integrate_print_status(interp);
}
if (ARG1_IS_S("set")) {
if (argc < 3)
return tclcommand_integrate_print_status(interp);
if (ARG_IS_S(2, "nvt"))
return tclcommand_integrate_set_nvt(interp, argc, argv);
#ifdef NPT
else if (ARG_IS_S(2, "npt_isotropic"))
return tclcommand_integrate_set_npt_isotropic(interp, argc, argv);
#endif
else {
Tcl_AppendResult(interp, "unknown integrator method:\n", (char *)NULL);
return tclcommand_integrate_print_usage(interp);
}
} else {
if (!ARG_IS_I(1, n_steps))
return tclcommand_integrate_print_usage(interp);
// actual integration
if ((argc == 3) && ARG_IS_S(2, "reuse_forces")) {
reuse_forces = 1;
} else if ((argc == 3) && ARG_IS_S(2, "recalc_forces")) {
reuse_forces = -1;
} else if (argc != 2)
return tclcommand_integrate_print_usage(interp);
}
/* go on with integrate <n_steps> */
if (n_steps < 0) {
Tcl_AppendResult(interp, "illegal number of steps (must be >0) \n",
(char *)NULL);
return tclcommand_integrate_print_usage(interp);
;
}
/* if skin wasn't set, do an educated guess now */
if (!skin_set) {
if (max_cut == 0.0) {
Tcl_AppendResult(interp, "cannot automatically determine skin, please "
"set it manually via \"setmd skin\"\n",
(char *)NULL);
return TCL_ERROR;
}
skin = 0.4 * max_cut;
mpi_bcast_parameter(FIELD_SKIN);
}
/* perform integration */
if (!correlations_autoupdate && !observables_autoupdate) {
if (mpi_integrate(n_steps, reuse_forces))
return gather_runtime_errors(interp, TCL_OK);
} else {
for (int i = 0; i < n_steps; i++) {
if (mpi_integrate(1, reuse_forces))
return gather_runtime_errors(interp, TCL_OK);
reuse_forces = 1;
autoupdate_observables();
autoupdate_correlations();
}
if (n_steps == 0) {
if (mpi_integrate(0, reuse_forces))
return gather_runtime_errors(interp, TCL_OK);
}
}
return TCL_OK;
}
