void init_parallel(FILE *log,char *tpxfile,t_commrec *cr, t_inputrec *inputrec,gmx_mtop_t *mtop, t_state *state, int list) { int step; real t; char buf[256]; if (MASTER(cr)) { init_inputrec(inputrec); read_tpx_state(tpxfile,&step,&t,inputrec,state,NULL,mtop); /* When we will be doing domain decomposition with separate PME nodes * the rng entries will be too large, we correct for this later. */ set_state_entries(state,inputrec,cr->nnodes); } bcast_ir_mtop(cr,inputrec,mtop); if (inputrec->eI == eiBD || EI_SD(inputrec->eI)) { /* Make sure the random seeds are different on each node */ inputrec->ld_seed += cr->nodeid; } /* Printing */ if (list!=0 && log!=NULL) { if (list&LIST_INPUTREC) pr_inputrec(log,0,"parameters of the run",inputrec,FALSE); if (list&LIST_X) pr_rvecs(log,0,"box",state->box,DIM); if (list&LIST_X) pr_rvecs(log,0,"box_rel",state->box_rel,DIM); if (list&LIST_V) pr_rvecs(log,0,"boxv",state->boxv,DIM); if (list&LIST_X) pr_rvecs(log,0,int_title("x",0,buf,255),state->x,state->natoms); if (list&LIST_V) pr_rvecs(log,0,int_title("v",0,buf,255),state->v,state->natoms); if (list&LIST_TOP) pr_mtop(log,0,int_title("topology",cr->nodeid,buf,255),mtop,TRUE); fflush(log); } }
void init_parallel(t_commrec *cr, t_inputrec *inputrec, gmx_mtop_t *mtop) { bcast_ir_mtop(cr, inputrec, mtop); }