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44 #include "gmx_wallcycle.h"
47 #include "trajectory_writing.h"
51 do_trajectory_writing(FILE *fplog,
56 gmx_large_int_t step_rel,
60 t_state *state_global,
61 gmx_mtop_t *top_global,
66 gmx_ekindata_t *ekind,
69 gmx_wallcycle_t wcycle,
84 if (do_per_step(step, ir->nstxout))
88 if (do_per_step(step, ir->nstvout))
92 if (do_per_step(step, ir->nstfout))
96 if (do_per_step(step, ir->nstxtcout))
98 mdof_flags |= MDOF_XTC;
102 mdof_flags |= MDOF_CPT;
106 #if defined(GMX_FAHCORE) || defined(GMX_WRITELASTSTEP)
109 /* Enforce writing positions and velocities at end of run */
110 mdof_flags |= (MDOF_X | MDOF_V);
116 fcReportProgress( ir->nsteps, step );
119 /* sync bCPT and fc record-keeping */
120 if (bCPT && MASTER(cr))
122 fcRequestCheckPoint();
128 wallcycle_start(wcycle, ewcTRAJ);
131 if (state->flags & (1<<estLD_RNG))
133 get_stochd_state(upd, state);
135 if (state->flags & (1<<estMC_RNG))
137 get_mc_state(mcrng, state);
143 state_global->ekinstate.bUpToDate = FALSE;
147 update_ekinstate(&state_global->ekinstate, ekind);
148 state_global->ekinstate.bUpToDate = TRUE;
150 update_energyhistory(&state_global->enerhist, mdebin);
153 write_traj(fplog, cr, outf, mdof_flags, top_global,
154 step, t, state, state_global, f, f_global, &n_xtc, &x_xtc);
161 if (bLastStep && step_rel == ir->nsteps &&
162 bDoConfOut && MASTER(cr) &&
165 /* x and v have been collected in write_traj,
166 * because a checkpoint file will always be written
169 fprintf(stderr, "\nWriting final coordinates.\n");
172 /* Make molecules whole only for confout writing */
173 do_pbc_mtop(fplog, ir->ePBC, state->box, top_global, state_global->x);
175 write_sto_conf_mtop(ftp2fn(efSTO, nfile, fnm),
176 *top_global->name, top_global,
177 state_global->x, state_global->v,
178 ir->ePBC, state->box);
181 wallcycle_stop(wcycle, ewcTRAJ);