#include "sysstuff.h"
#include "typedefs.h"
#include "macros.h"
-#include "smalloc.h"
+#include "gromacs/utility/smalloc.h"
#include "macros.h"
#include "physics.h"
#include "force.h"
#include "gmx_omp_nthreads.h"
#include "gromacs/timing/wallcycle.h"
+#include "gmx_fatal.h"
void ns(FILE *fp,
t_forcerec *fr,
int nthreads, f_thread_t *f_t)
{
int t, i;
+ int nthreads_loop gmx_unused;
/* This reduction can run over any number of threads */
-#pragma omp parallel for num_threads(gmx_omp_nthreads_get(emntBonded)) private(t) schedule(static)
+ nthreads_loop = gmx_omp_nthreads_get(emntBonded);
+#pragma omp parallel for num_threads(nthreads_loop) private(t) schedule(static)
for (i = 0; i < n; i++)
{
for (t = 1; t < nthreads; t++)
if (bSepDVDL)
{
- fprintf(fplog, "Step %s: non-bonded V and dVdl for node %d:\n",
+ fprintf(fplog, "Step %s: non-bonded V and dVdl for rank %d:\n",
gmx_step_str(step, buf), cr->nodeid);
}
}
*dvdlt_q = 0;
*dvdlt_lj = 0;
+
ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1],
cr, t, fr,
md->chargeA,
md->nChargePerturbed ? md->chargeB : NULL,
md->sqrt_c6A,
- md->nChargePerturbed ? md->sqrt_c6B : NULL,
+ md->nTypePerturbed ? md->sqrt_c6B : NULL,
md->sigmaA,
- md->nChargePerturbed ? md->sigmaB : NULL,
+ md->nTypePerturbed ? md->sigmaB : NULL,
md->sigma3A,
- md->nChargePerturbed ? md->sigma3B : NULL,
+ md->nTypePerturbed ? md->sigma3B : NULL,
ir->cutoff_scheme != ecutsVERLET,
excl, x, bSB ? boxs : box, mu_tot,
ir->ewald_geometry,
fr->t_wait += t3-t2;
if (fr->timesteps == 11)
{
- fprintf(stderr, "* PP load balancing info: node %d, step %s, rel wait time=%3.0f%% , load string value: %7.2f\n",
+ fprintf(stderr, "* PP load balancing info: rank %d, step %s, rel wait time=%3.0f%% , load string value: %7.2f\n",
cr->nodeid, gmx_step_str(fr->timesteps, buf),
100*fr->t_wait/(fr->t_wait+fr->t_fnbf),
(fr->t_fnbf+fr->t_wait)/fr->t_fnbf);