#include "update.h"
#include "mdebin.h"
-#define BUFSIZE 256
+#define BUFSIZE 256
-#define NOT_FINISHED(l1,l2) \
- printf("not finished yet: lines %d .. %d in %s\n",l1,l2,__FILE__)
+#define NOT_FINISHED(l1, l2) \
+ printf("not finished yet: lines %d .. %d in %s\n", l1, l2, __FILE__)
-static char *int_title(const char *title,int nodeid,char buf[], int size)
+static char *int_title(const char *title, int nodeid, char buf[], int size)
{
- sprintf(buf,"%s (%d)",title,nodeid);
+ sprintf(buf, "%s (%d)", title, nodeid);
- return buf;
+ return buf;
}
-void set_state_entries(t_state *state,const t_inputrec *ir,int nnodes)
+void set_state_entries(t_state *state, const t_inputrec *ir, int nnodes)
{
- int nnhpres;
-
- /* The entries in the state in the tpx file might not correspond
- * with what is needed, so we correct this here.
- */
- state->flags = 0;
- if (ir->efep != efepNO || ir->bExpanded)
- {
- state->flags |= (1<<estLAMBDA);
- state->flags |= (1<<estFEPSTATE);
- }
- state->flags |= (1<<estX);
- if (state->lambda==NULL)
+ int nnhpres;
+
+ /* The entries in the state in the tpx file might not correspond
+ * with what is needed, so we correct this here.
+ */
+ state->flags = 0;
+ if (ir->efep != efepNO || ir->bExpanded)
+ {
+ state->flags |= (1<<estLAMBDA);
+ state->flags |= (1<<estFEPSTATE);
+ }
+ state->flags |= (1<<estX);
+ if (state->lambda == NULL)
+ {
+ snew(state->lambda, efptNR);
+ }
+ if (state->x == NULL)
{
- snew(state->lambda,efptNR);
+ snew(state->x, state->nalloc);
}
- if (state->x == NULL)
- snew(state->x,state->nalloc);
- if (EI_DYNAMICS(ir->eI)) {
- state->flags |= (1<<estV);
- if (state->v == NULL)
- snew(state->v,state->nalloc);
- }
- if (ir->eI == eiSD2) {
- state->flags |= (1<<estSDX);
- if (state->sd_X == NULL) {
- /* sd_X is not stored in the tpx file, so we need to allocate it */
- snew(state->sd_X,state->nalloc);
+ if (EI_DYNAMICS(ir->eI))
+ {
+ state->flags |= (1<<estV);
+ if (state->v == NULL)
+ {
+ snew(state->v, state->nalloc);
+ }
+ }
+ if (ir->eI == eiSD2)
+ {
+ state->flags |= (1<<estSDX);
+ if (state->sd_X == NULL)
+ {
+ /* sd_X is not stored in the tpx file, so we need to allocate it */
+ snew(state->sd_X, state->nalloc);
+ }
}
- }
if (ir->eI == eiCG)
{
state->flags |= (1<<estCGP);
if (state->cg_p == NULL)
{
/* cg_p is not stored in the tpx file, so we need to allocate it */
- snew(state->cg_p,state->nalloc);
+ snew(state->cg_p, state->nalloc);
+ }
+ }
+ if (EI_SD(ir->eI) || ir->eI == eiBD || ir->etc == etcVRESCALE || ETC_ANDERSEN(ir->etc))
+ {
+ state->nrng = gmx_rng_n();
+ state->nrngi = 1;
+ if (EI_SD(ir->eI) || ir->eI == eiBD || ETC_ANDERSEN(ir->etc))
+ {
+ /* This will be correct later with DD */
+ state->nrng *= nnodes;
+ state->nrngi *= nnodes;
+ }
+ state->flags |= ((1<<estLD_RNG) | (1<<estLD_RNGI));
+ snew(state->ld_rng, state->nrng);
+ snew(state->ld_rngi, state->nrngi);
+ }
+ else
+ {
+ state->nrng = 0;
+ }
+
+ if (ir->bExpanded)
+ {
+ state->nmcrng = gmx_rng_n();
+ snew(state->mc_rng, state->nmcrng);
+ snew(state->mc_rngi, 1);
+ }
+
+ state->nnhpres = 0;
+ if (ir->ePBC != epbcNONE)
+ {
+ state->flags |= (1<<estBOX);
+ if (PRESERVE_SHAPE(*ir))
+ {
+ state->flags |= (1<<estBOX_REL);
+ }
+ if ((ir->epc == epcPARRINELLORAHMAN) || (ir->epc == epcMTTK))
+ {
+ state->flags |= (1<<estBOXV);
+ }
+ if (ir->epc != epcNO)
+ {
+ if (IR_NPT_TROTTER(ir) || (IR_NPH_TROTTER(ir)))
+ {
+ state->nnhpres = 1;
+ state->flags |= (1<<estNHPRES_XI);
+ state->flags |= (1<<estNHPRES_VXI);
+ state->flags |= (1<<estSVIR_PREV);
+ state->flags |= (1<<estFVIR_PREV);
+ state->flags |= (1<<estVETA);
+ state->flags |= (1<<estVOL0);
+ }
+ else
+ {
+ state->flags |= (1<<estPRES_PREV);
+ }
}
}
- if (EI_SD(ir->eI) || ir->eI == eiBD || ir->etc == etcVRESCALE || ETC_ANDERSEN(ir->etc)) {
- state->nrng = gmx_rng_n();
- state->nrngi = 1;
- if (EI_SD(ir->eI) || ir->eI == eiBD || ETC_ANDERSEN(ir->etc)) {
- /* This will be correct later with DD */
- state->nrng *= nnodes;
- state->nrngi *= nnodes;
+
+ if (ir->etc == etcNOSEHOOVER)
+ {
+ state->flags |= (1<<estNH_XI);
+ state->flags |= (1<<estNH_VXI);
+ }
+
+ if (ir->etc == etcVRESCALE)
+ {
+ state->flags |= (1<<estTC_INT);
}
- state->flags |= ((1<<estLD_RNG) | (1<<estLD_RNGI));
- snew(state->ld_rng, state->nrng);
- snew(state->ld_rngi,state->nrngi);
- } else {
- state->nrng = 0;
- }
-
- if (ir->bExpanded)
- {
- state->nmcrng = gmx_rng_n();
- snew(state->mc_rng,state->nmcrng);
- snew(state->mc_rngi,1);
- }
-
- state->nnhpres = 0;
- if (ir->ePBC != epbcNONE) {
- state->flags |= (1<<estBOX);
- if (PRESERVE_SHAPE(*ir)) {
- state->flags |= (1<<estBOX_REL);
- }
- if ((ir->epc == epcPARRINELLORAHMAN) || (ir->epc == epcMTTK))
- {
- state->flags |= (1<<estBOXV);
- }
- if (ir->epc != epcNO)
- {
- if (IR_NPT_TROTTER(ir) || (IR_NPH_TROTTER(ir)))
- {
- state->nnhpres = 1;
- state->flags |= (1<<estNHPRES_XI);
- state->flags |= (1<<estNHPRES_VXI);
- state->flags |= (1<<estSVIR_PREV);
- state->flags |= (1<<estFVIR_PREV);
- state->flags |= (1<<estVETA);
- state->flags |= (1<<estVOL0);
- }
- else
- {
- state->flags |= (1<<estPRES_PREV);
- }
- }
- }
-
- if (ir->etc == etcNOSEHOOVER) {
- state->flags |= (1<<estNH_XI);
- state->flags |= (1<<estNH_VXI);
- }
-
- if (ir->etc == etcVRESCALE) {
- state->flags |= (1<<estTC_INT);
- }
-
- init_gtc_state(state,state->ngtc,state->nnhpres,ir->opts.nhchainlength); /* allocate the space for nose-hoover chains */
- init_ekinstate(&state->ekinstate,ir);
-
- init_energyhistory(&state->enerhist);
- init_df_history(&state->dfhist,ir->fepvals->n_lambda,ir->expandedvals->init_wl_delta);
+
+ init_gtc_state(state, state->ngtc, state->nnhpres, ir->opts.nhchainlength); /* allocate the space for nose-hoover chains */
+ init_ekinstate(&state->ekinstate, ir);
+
+ init_energyhistory(&state->enerhist);
+ init_df_history(&state->dfhist, ir->fepvals->n_lambda, ir->expandedvals->init_wl_delta);
}
void init_parallel(FILE *log, t_commrec *cr, t_inputrec *inputrec,
gmx_mtop_t *mtop)
{
- bcast_ir_mtop(cr,inputrec,mtop);
+ bcast_ir_mtop(cr, inputrec, mtop);
- if (inputrec->eI == eiBD || EI_SD(inputrec->eI) || ETC_ANDERSEN(inputrec->etc)) {
+ if (inputrec->eI == eiBD || EI_SD(inputrec->eI) || ETC_ANDERSEN(inputrec->etc))
+ {
/* Make sure the random seeds are different on each node */
inputrec->ld_seed += cr->nodeid;
}
}
-
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff