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37 #include "trajectory_writing.h"
39 #include "gromacs/fileio/confio.h"
40 #include "gromacs/fileio/mdoutf.h"
41 #include "gromacs/legacyheaders/mdrun.h"
42 #include "gromacs/legacyheaders/sim_util.h"
43 #include "gromacs/legacyheaders/typedefs.h"
44 #include "gromacs/legacyheaders/types/commrec.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/timing/wallcycle.h"
47 #include "gromacs/utility/smalloc.h"
50 do_md_trajectory_writing(FILE *fplog,
59 t_state *state_global,
60 gmx_mtop_t *top_global,
64 gmx_ekindata_t *ekind,
76 rvec *x_for_confout = NULL;
79 if (do_per_step(step, ir->nstxout))
83 if (do_per_step(step, ir->nstvout))
87 if (do_per_step(step, ir->nstfout))
91 if (do_per_step(step, ir->nstxout_compressed))
93 mdof_flags |= MDOF_X_COMPRESSED;
97 mdof_flags |= MDOF_CPT;
101 #if defined(GMX_FAHCORE)
104 /* Enforce writing positions and velocities at end of run */
105 mdof_flags |= (MDOF_X | MDOF_V);
109 fcReportProgress( ir->nsteps, step );
112 #if defined(__native_client__)
113 fcCheckin(MASTER(cr));
116 /* sync bCPT and fc record-keeping */
117 if (bCPT && MASTER(cr))
119 fcRequestCheckPoint();
125 wallcycle_start(mdoutf_get_wcycle(outf), ewcTRAJ);
132 state_global->ekinstate.bUpToDate = FALSE;
136 update_ekinstate(&state_global->ekinstate, ekind);
137 state_global->ekinstate.bUpToDate = TRUE;
139 update_energyhistory(&state_global->enerhist, mdebin);
142 mdoutf_write_to_trajectory_files(fplog, cr, outf, mdof_flags, top_global,
143 step, t, state, state_global, f, f_global);
149 if (bLastStep && step_rel == ir->nsteps &&
150 bDoConfOut && MASTER(cr) &&
153 if (fr->bMolPBC && state->x == state_global->x)
155 /* This (single-rank) run needs to allocate a
156 temporary array of size natoms so that any
157 periodicity removal for mdrun -confout does not
158 perturb the update and thus the final .edr
159 output. This makes .cpt restarts look binary
160 identical, and makes .edr restarts binary
162 snew(x_for_confout, state_global->natoms);
163 copy_rvecn(state_global->x, x_for_confout, 0, state_global->natoms);
167 /* With DD, or no bMolPBC, it doesn't matter if
168 we change state_global->x */
169 x_for_confout = state_global->x;
172 /* x and v have been collected in mdoutf_write_to_trajectory_files,
173 * because a checkpoint file will always be written
176 fprintf(stderr, "\nWriting final coordinates.\n");
179 /* Make molecules whole only for confout writing */
180 do_pbc_mtop(fplog, ir->ePBC, state->box, top_global, x_for_confout);
182 write_sto_conf_mtop(ftp2fn(efSTO, nfile, fnm),
183 *top_global->name, top_global,
184 x_for_confout, state_global->v,
185 ir->ePBC, state->box);
186 if (fr->bMolPBC && state->x == state_global->x)
188 sfree(x_for_confout);
192 wallcycle_stop(mdoutf_get_wcycle(outf), ewcTRAJ);