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37 #include "gromacs/legacyheaders/xvgr.h"
38 #include "gromacs/legacyheaders/mdrun.h"
39 #include "gromacs/legacyheaders/smalloc.h"
40 #include "gromacs/legacyheaders/mvdata.h"
41 #include "gromacs/legacyheaders/domdec.h"
45 #include "trajectory_writing.h"
46 #include "checkpoint.h"
52 tng_trajectory_t tng_low_prec;
53 int x_compression_precision; /* only used by XTC output */
56 gmx_bool bKeepAndNumCPT;
64 int natoms_x_compressed;
65 gmx_groups_t *groups; /* for compressed position writing */
69 gmx_mdoutf_t init_mdoutf(int nfile, const t_filenm fnm[], int mdrun_flags,
70 const t_commrec *cr, const t_inputrec *ir,
71 gmx_mtop_t *top_global,
72 const output_env_t oenv)
76 gmx_bool bAppendFiles;
85 of->tng_low_prec = NULL;
89 of->eIntegrator = ir->eI;
90 of->bExpanded = ir->bExpanded;
91 of->elamstats = ir->expandedvals->elamstats;
92 of->simulation_part = ir->simulation_part;
93 of->x_compression_precision = ir->x_compression_precision;
97 bAppendFiles = (mdrun_flags & MD_APPENDFILES);
99 of->bKeepAndNumCPT = (mdrun_flags & MD_KEEPANDNUMCPT);
101 sprintf(filemode, bAppendFiles ? "a+" : "w+");
103 if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
106 !(EI_DYNAMICS(ir->eI) &&
113 const char *filename;
114 filename = ftp2fn(efTRN, nfile, fnm);
115 switch (fn2ftp(filename))
119 of->fp_trn = open_trn(filename, filemode);
122 gmx_tng_open(filename, filemode[0], &of->tng);
123 if (filemode[0] == 'w')
125 gmx_tng_prepare_md_writing(of->tng, top_global, ir);
129 gmx_incons("Invalid full precision file format");
132 if (EI_DYNAMICS(ir->eI) &&
133 ir->nstxout_compressed > 0)
135 const char *filename;
136 filename = ftp2fn(efCOMPRESSED, nfile, fnm);
137 switch (fn2ftp(filename))
140 of->fp_xtc = open_xtc(filename, filemode);
143 gmx_tng_open(filename, filemode[0], &of->tng_low_prec);
144 if (filemode[0] == 'w')
146 gmx_tng_prepare_low_prec_writing(of->tng_low_prec, top_global, ir);
150 gmx_incons("Invalid reduced precision file format");
153 if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
155 of->fp_ene = open_enx(ftp2fn(efEDR, nfile, fnm), filemode);
157 of->fn_cpt = opt2fn("-cpo", nfile, fnm);
159 if ((ir->efep != efepNO || ir->bSimTemp) && ir->fepvals->nstdhdl > 0 &&
160 (ir->fepvals->separate_dhdl_file == esepdhdlfileYES ) &&
165 of->fp_dhdl = gmx_fio_fopen(opt2fn("-dhdl", nfile, fnm), filemode);
169 of->fp_dhdl = open_dhdl(opt2fn("-dhdl", nfile, fnm), ir, oenv);
173 if (opt2bSet("-field", nfile, fnm) &&
174 (ir->ex[XX].n || ir->ex[YY].n || ir->ex[ZZ].n))
178 of->fp_dhdl = gmx_fio_fopen(opt2fn("-field", nfile, fnm),
183 of->fp_field = xvgropen(opt2fn("-field", nfile, fnm),
184 "Applied electric field", "Time (ps)",
189 /* Set up atom counts so they can be passed to actual
190 trajectory-writing routines later. Also, XTC writing needs
191 to know what (and how many) atoms might be in the XTC
192 groups, and how to look up later which ones they are. */
193 of->natoms_global = top_global->natoms;
194 of->groups = &top_global->groups;
195 of->natoms_x_compressed = 0;
196 for (i = 0; (i < top_global->natoms); i++)
198 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
200 of->natoms_x_compressed++;
208 FILE *mdoutf_get_fp_field(gmx_mdoutf_t of)
213 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of)
218 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of)
223 static void moveit(t_commrec *cr, rvec xx[])
230 move_rvecs(cr, FALSE, FALSE, xx, NULL, (cr->nnodes-cr->npmenodes)-1, NULL);
233 void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
236 gmx_mtop_t *top_global,
237 gmx_int64_t step, double t,
238 t_state *state_local, t_state *state_global,
239 rvec *f_local, rvec *f_global)
244 #define MX(xvf) moveit(cr, xvf)
246 /* MRS -- defining these variables is to manage the difference
247 * between half step and full step velocities, but there must be a better way . . . */
249 local_v = state_local->v;
250 global_v = state_global->v;
252 if (DOMAINDECOMP(cr))
254 if (mdof_flags & MDOF_CPT)
256 dd_collect_state(cr->dd, state_local, state_global);
260 if (mdof_flags & (MDOF_X | MDOF_X_COMPRESSED))
262 dd_collect_vec(cr->dd, state_local, state_local->x,
265 if (mdof_flags & MDOF_V)
267 dd_collect_vec(cr->dd, state_local, local_v,
271 if (mdof_flags & MDOF_F)
273 dd_collect_vec(cr->dd, state_local, f_local, f_global);
278 if (mdof_flags & MDOF_CPT)
280 /* All pointers in state_local are equal to state_global,
281 * but we need to copy the non-pointer entries.
283 state_global->lambda = state_local->lambda;
284 state_global->veta = state_local->veta;
285 state_global->vol0 = state_local->vol0;
286 copy_mat(state_local->box, state_global->box);
287 copy_mat(state_local->boxv, state_global->boxv);
288 copy_mat(state_local->svir_prev, state_global->svir_prev);
289 copy_mat(state_local->fvir_prev, state_global->fvir_prev);
290 copy_mat(state_local->pres_prev, state_global->pres_prev);
294 /* Particle decomposition, collect the data on the master node */
295 if (mdof_flags & MDOF_CPT)
297 if (state_local->flags & (1<<estX))
301 if (state_local->flags & (1<<estV))
305 if (state_local->flags & (1<<estSDX))
307 MX(state_global->sd_X);
309 if (state_global->nrngi > 1)
311 if (state_local->flags & (1<<estLD_RNG))
314 MPI_Gather(state_local->ld_rng,
315 state_local->nrng*sizeof(state_local->ld_rng[0]), MPI_BYTE,
316 state_global->ld_rng,
317 state_local->nrng*sizeof(state_local->ld_rng[0]), MPI_BYTE,
318 MASTERRANK(cr), cr->mpi_comm_mygroup);
321 if (state_local->flags & (1<<estLD_RNGI))
324 MPI_Gather(state_local->ld_rngi,
325 sizeof(state_local->ld_rngi[0]), MPI_BYTE,
326 state_global->ld_rngi,
327 sizeof(state_local->ld_rngi[0]), MPI_BYTE,
328 MASTERRANK(cr), cr->mpi_comm_mygroup);
335 if (mdof_flags & (MDOF_X | MDOF_X_COMPRESSED))
339 if (mdof_flags & MDOF_V)
344 if (mdof_flags & MDOF_F)
353 if (mdof_flags & MDOF_CPT)
356 fflush_tng(of->tng_low_prec);
357 write_checkpoint(of->fn_cpt, of->bKeepAndNumCPT,
358 fplog, cr, of->eIntegrator, of->simulation_part,
359 of->bExpanded, of->elamstats, step, t, state_global);
362 if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F))
366 fwrite_trn(of->fp_trn, step, t, state_local->lambda[efptFEP],
367 state_local->box, top_global->natoms,
368 (mdof_flags & MDOF_X) ? state_global->x : NULL,
369 (mdof_flags & MDOF_V) ? global_v : NULL,
370 (mdof_flags & MDOF_F) ? f_global : NULL);
371 if (gmx_fio_flush(of->fp_trn) != 0)
373 gmx_file("Cannot write trajectory; maybe you are out of disk space?");
377 gmx_fwrite_tng(of->tng, FALSE, step, t, state_local->lambda[efptFEP],
378 (const rvec *) state_local->box,
380 (mdof_flags & MDOF_X) ? (const rvec *) state_global->x : NULL,
381 (mdof_flags & MDOF_V) ? (const rvec *) global_v : NULL,
382 (mdof_flags & MDOF_F) ? (const rvec *) f_global : NULL);
384 if (mdof_flags & MDOF_X_COMPRESSED)
388 if (of->natoms_x_compressed == of->natoms_global)
390 /* We are writing the positions of all of the atoms to
391 the compressed output */
392 xxtc = state_global->x;
396 /* We are writing the positions of only a subset of
397 the atoms to the compressed output, so we have to
398 make a copy of the subset of coordinates. */
401 snew(xxtc, of->natoms_x_compressed);
402 for (i = 0, j = 0; (i < of->natoms_x_compressed); i++)
404 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
406 copy_rvec(state_global->x[i], xxtc[j++]);
410 if (write_xtc(of->fp_xtc, of->natoms_x_compressed, step, t,
411 state_local->box, xxtc, of->x_compression_precision) == 0)
413 gmx_fatal(FARGS, "XTC error - maybe you are out of disk space?");
415 gmx_fwrite_tng(of->tng_low_prec,
419 state_local->lambda[efptFEP],
420 (const rvec *) state_local->box,
421 of->natoms_x_compressed,
425 if (of->natoms_x_compressed != of->natoms_global)
433 void done_mdoutf(gmx_mdoutf_t of)
435 if (of->fp_ene != NULL)
437 close_enx(of->fp_ene);
441 close_xtc(of->fp_xtc);
445 close_trn(of->fp_trn);
447 if (of->fp_dhdl != NULL)
449 gmx_fio_fclose(of->fp_dhdl);
451 if (of->fp_field != NULL)
453 gmx_fio_fclose(of->fp_field);
455 gmx_tng_close(&of->tng);
456 gmx_tng_close(&of->tng_low_prec);