1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
11 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
12 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
13 * Copyright (c) 2001-2004, The GROMACS development team,
14 * check out http://www.gromacs.org for more information.
16 * This program is free software; you can redistribute it and/or
17 * modify it under the terms of the GNU General Public License
18 * as published by the Free Software Foundation; either version 2
19 * of the License, or (at your option) any later version.
21 * If you want to redistribute modifications, please consider that
22 * scientific software is very special. Version control is crucial -
23 * bugs must be traceable. We will be happy to consider code for
24 * inclusion in the official distribution, but derived work must not
25 * be called official GROMACS. Details are found in the README & COPYING
26 * files - if they are missing, get the official version at www.gromacs.org.
28 * To help us fund GROMACS development, we humbly ask that you cite
29 * the papers on the package - you can find them in the top README file.
31 * For more info, check our website at http://www.gromacs.org
34 * GROwing Monsters And Cloning Shrimps
47 #include "gmx_fatal.h"
55 #include "gmx_random.h"
61 #define NOT_FINISHED(l1,l2) \
62 printf("not finished yet: lines %d .. %d in %s\n",l1,l2,__FILE__)
64 static char *int_title(const char *title,int nodeid,char buf[], int size)
66 sprintf(buf,"%s (%d)",title,nodeid);
71 void set_state_entries(t_state *state,const t_inputrec *ir,int nnodes)
75 /* The entries in the state in the tpx file might not correspond
76 * with what is needed, so we correct this here.
79 if (ir->efep != efepNO || ir->bExpanded)
81 state->flags |= (1<<estLAMBDA);
82 state->flags |= (1<<estFEPSTATE);
84 state->flags |= (1<<estX);
85 if (state->lambda==NULL)
87 snew(state->lambda,efptNR);
90 snew(state->x,state->nalloc);
91 if (EI_DYNAMICS(ir->eI)) {
92 state->flags |= (1<<estV);
94 snew(state->v,state->nalloc);
96 if (ir->eI == eiSD2) {
97 state->flags |= (1<<estSDX);
98 if (state->sd_X == NULL) {
99 /* sd_X is not stored in the tpx file, so we need to allocate it */
100 snew(state->sd_X,state->nalloc);
105 state->flags |= (1<<estCGP);
106 if (state->cg_p == NULL)
108 /* cg_p is not stored in the tpx file, so we need to allocate it */
109 snew(state->cg_p,state->nalloc);
112 if (EI_SD(ir->eI) || ir->eI == eiBD || ir->etc == etcVRESCALE) {
113 state->nrng = gmx_rng_n();
115 if (EI_SD(ir->eI) || ir->eI == eiBD) {
116 /* This will be correct later with DD */
117 state->nrng *= nnodes;
118 state->nrngi *= nnodes;
120 state->flags |= ((1<<estLD_RNG) | (1<<estLD_RNGI));
121 snew(state->ld_rng, state->nrng);
122 snew(state->ld_rngi,state->nrngi);
129 state->nmcrng = gmx_rng_n();
130 snew(state->mc_rng,state->nmcrng);
131 snew(state->mc_rngi,1);
135 if (ir->ePBC != epbcNONE) {
136 state->flags |= (1<<estBOX);
137 if (PRESERVE_SHAPE(*ir)) {
138 state->flags |= (1<<estBOX_REL);
140 if ((ir->epc == epcPARRINELLORAHMAN) || (ir->epc == epcMTTK))
142 state->flags |= (1<<estBOXV);
144 if (ir->epc != epcNO)
146 if (IR_NPT_TROTTER(ir) || (IR_NPH_TROTTER(ir)))
149 state->flags |= (1<<estNHPRES_XI);
150 state->flags |= (1<<estNHPRES_VXI);
151 state->flags |= (1<<estSVIR_PREV);
152 state->flags |= (1<<estFVIR_PREV);
153 state->flags |= (1<<estVETA);
154 state->flags |= (1<<estVOL0);
158 state->flags |= (1<<estPRES_PREV);
163 if (ir->etc == etcNOSEHOOVER) {
164 state->flags |= (1<<estNH_XI);
165 state->flags |= (1<<estNH_VXI);
168 if (ir->etc == etcVRESCALE) {
169 state->flags |= (1<<estTC_INT);
172 init_gtc_state(state,state->ngtc,state->nnhpres,ir->opts.nhchainlength); /* allocate the space for nose-hoover chains */
173 init_ekinstate(&state->ekinstate,ir);
175 init_energyhistory(&state->enerhist);
176 init_df_history(&state->dfhist,ir->fepvals->n_lambda,ir->expandedvals->init_wl_delta);
180 void init_parallel(FILE *log, t_commrec *cr, t_inputrec *inputrec,
183 bcast_ir_mtop(cr,inputrec,mtop);
185 if (inputrec->eI == eiBD || EI_SD(inputrec->eI)) {
186 /* Make sure the random seeds are different on each node */
187 inputrec->ld_seed += cr->nodeid;