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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 void set_state_entries(t_state *state, const t_inputrec *ir, int nnodes)
68 /* The entries in the state in the tpx file might not correspond
69 * with what is needed, so we correct this here.
72 if (ir->efep != efepNO || ir->bExpanded)
74 state->flags |= (1<<estLAMBDA);
75 state->flags |= (1<<estFEPSTATE);
77 state->flags |= (1<<estX);
78 if (state->lambda == NULL)
80 snew(state->lambda, efptNR);
84 snew(state->x, state->nalloc);
86 if (EI_DYNAMICS(ir->eI))
88 state->flags |= (1<<estV);
91 snew(state->v, state->nalloc);
96 state->flags |= (1<<estSDX);
97 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 || ETC_ANDERSEN(ir->etc))
114 state->nrng = gmx_rng_n();
116 if (EI_SD(ir->eI) || ir->eI == eiBD || ETC_ANDERSEN(ir->etc))
118 /* This will be correct later with DD */
119 state->nrng *= nnodes;
120 state->nrngi *= nnodes;
122 state->flags |= ((1<<estLD_RNG) | (1<<estLD_RNGI));
123 snew(state->ld_rng, state->nrng);
124 snew(state->ld_rngi, state->nrngi);
133 state->nmcrng = gmx_rng_n();
134 snew(state->mc_rng, state->nmcrng);
135 snew(state->mc_rngi, 1);
139 if (ir->ePBC != epbcNONE)
141 state->flags |= (1<<estBOX);
142 if (PRESERVE_SHAPE(*ir))
144 state->flags |= (1<<estBOX_REL);
146 if ((ir->epc == epcPARRINELLORAHMAN) || (ir->epc == epcMTTK))
148 state->flags |= (1<<estBOXV);
150 if (ir->epc != epcNO)
152 if (IR_NPT_TROTTER(ir) || (IR_NPH_TROTTER(ir)))
155 state->flags |= (1<<estNHPRES_XI);
156 state->flags |= (1<<estNHPRES_VXI);
157 state->flags |= (1<<estSVIR_PREV);
158 state->flags |= (1<<estFVIR_PREV);
159 state->flags |= (1<<estVETA);
160 state->flags |= (1<<estVOL0);
164 state->flags |= (1<<estPRES_PREV);
169 if (ir->etc == etcNOSEHOOVER)
171 state->flags |= (1<<estNH_XI);
172 state->flags |= (1<<estNH_VXI);
175 if (ir->etc == etcVRESCALE)
177 state->flags |= (1<<estTC_INT);
180 init_gtc_state(state, state->ngtc, state->nnhpres, ir->opts.nhchainlength); /* allocate the space for nose-hoover chains */
181 init_ekinstate(&state->ekinstate, ir);
183 init_energyhistory(&state->enerhist);
184 init_df_history(&state->dfhist, ir->fepvals->n_lambda, ir->expandedvals->init_wl_delta);
188 void init_parallel(t_commrec *cr, t_inputrec *inputrec,
191 bcast_ir_mtop(cr, inputrec, mtop);
193 if (inputrec->eI == eiBD || EI_SD(inputrec->eI) || ETC_ANDERSEN(inputrec->etc))
195 /* Make sure the random seeds are different on each node */
196 inputrec->ld_seed += cr->nodeid;