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46 #include "trajectory_writing.h"
49 #include "gromacs/timing/wallcycle.h"
52 do_md_trajectory_writing(FILE *fplog,
61 t_state *state_global,
62 gmx_mtop_t *top_global,
67 gmx_ekindata_t *ekind,
70 gmx_wallcycle_t wcycle,
83 if (do_per_step(step, ir->nstxout))
87 if (do_per_step(step, ir->nstvout))
91 if (do_per_step(step, ir->nstfout))
95 if (do_per_step(step, ir->nstxout_compressed))
97 mdof_flags |= MDOF_X_COMPRESSED;
101 mdof_flags |= MDOF_CPT;
105 #if defined(GMX_FAHCORE) || defined(GMX_WRITELASTSTEP)
108 /* Enforce writing positions and velocities at end of run */
109 mdof_flags |= (MDOF_X | MDOF_V);
115 fcReportProgress( ir->nsteps, step );
118 #if defined(__native_client__)
119 fcCheckin(MASTER(cr));
122 /* sync bCPT and fc record-keeping */
123 if (bCPT && MASTER(cr))
125 fcRequestCheckPoint();
131 wallcycle_start(wcycle, ewcTRAJ);
134 if (state->flags & (1<<estLD_RNG))
136 get_stochd_state(upd, state);
138 if (state->flags & (1<<estMC_RNG))
140 get_mc_state(mcrng, state);
146 state_global->ekinstate.bUpToDate = FALSE;
150 update_ekinstate(&state_global->ekinstate, ekind);
151 state_global->ekinstate.bUpToDate = TRUE;
153 update_energyhistory(&state_global->enerhist, mdebin);
156 mdoutf_write_to_trajectory_files(fplog, cr, outf, mdof_flags, top_global,
157 step, t, state, state_global, f, f_global);
164 if (bLastStep && step_rel == ir->nsteps &&
165 bDoConfOut && MASTER(cr) &&
168 /* x and v have been collected in mdoutf_write_to_trajectory_files,
169 * because a checkpoint file will always be written
172 fprintf(stderr, "\nWriting final coordinates.\n");
175 /* Make molecules whole only for confout writing */
176 do_pbc_mtop(fplog, ir->ePBC, state->box, top_global, state_global->x);
178 write_sto_conf_mtop(ftp2fn(efSTO, nfile, fnm),
179 *top_global->name, top_global,
180 state_global->x, state_global->v,
181 ir->ePBC, state->box);
184 wallcycle_stop(wcycle, ewcTRAJ);