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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"
53 tng_trajectory_t tng_low_prec;
54 int x_compression_precision; /* only used by XTC output */
57 gmx_bool bKeepAndNumCPT;
65 int natoms_x_compressed;
66 gmx_groups_t *groups; /* for compressed position writing */
70 gmx_mdoutf_t init_mdoutf(FILE *fplog, int nfile, const t_filenm fnm[],
71 int mdrun_flags, const t_commrec *cr,
72 const t_inputrec *ir, gmx_mtop_t *top_global,
73 const output_env_t oenv)
77 gmx_bool bAppendFiles, bCiteTng = FALSE;
86 of->tng_low_prec = NULL;
90 of->eIntegrator = ir->eI;
91 of->bExpanded = ir->bExpanded;
92 of->elamstats = ir->expandedvals->elamstats;
93 of->simulation_part = ir->simulation_part;
94 of->x_compression_precision = ir->x_compression_precision;
98 bAppendFiles = (mdrun_flags & MD_APPENDFILES);
100 of->bKeepAndNumCPT = (mdrun_flags & MD_KEEPANDNUMCPT);
102 sprintf(filemode, bAppendFiles ? "a+" : "w+");
104 if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
107 !(EI_DYNAMICS(ir->eI) &&
114 const char *filename;
115 filename = ftp2fn(efTRN, nfile, fnm);
116 switch (fn2ftp(filename))
120 of->fp_trn = open_trn(filename, filemode);
123 gmx_tng_open(filename, filemode[0], &of->tng);
124 if (filemode[0] == 'w')
126 gmx_tng_prepare_md_writing(of->tng, top_global, ir);
131 gmx_incons("Invalid full precision file format");
134 if (EI_DYNAMICS(ir->eI) &&
135 ir->nstxout_compressed > 0)
137 const char *filename;
138 filename = ftp2fn(efCOMPRESSED, nfile, fnm);
139 switch (fn2ftp(filename))
142 of->fp_xtc = open_xtc(filename, filemode);
145 gmx_tng_open(filename, filemode[0], &of->tng_low_prec);
146 if (filemode[0] == 'w')
148 gmx_tng_prepare_low_prec_writing(of->tng_low_prec, top_global, ir);
153 gmx_incons("Invalid reduced precision file format");
156 if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
158 of->fp_ene = open_enx(ftp2fn(efEDR, nfile, fnm), filemode);
160 of->fn_cpt = opt2fn("-cpo", nfile, fnm);
162 if ((ir->efep != efepNO || ir->bSimTemp) && ir->fepvals->nstdhdl > 0 &&
163 (ir->fepvals->separate_dhdl_file == esepdhdlfileYES ) &&
168 of->fp_dhdl = gmx_fio_fopen(opt2fn("-dhdl", nfile, fnm), filemode);
172 of->fp_dhdl = open_dhdl(opt2fn("-dhdl", nfile, fnm), ir, oenv);
176 if (opt2bSet("-field", nfile, fnm) &&
177 (ir->ex[XX].n || ir->ex[YY].n || ir->ex[ZZ].n))
181 of->fp_dhdl = gmx_fio_fopen(opt2fn("-field", nfile, fnm),
186 of->fp_field = xvgropen(opt2fn("-field", nfile, fnm),
187 "Applied electric field", "Time (ps)",
192 /* Set up atom counts so they can be passed to actual
193 trajectory-writing routines later. Also, XTC writing needs
194 to know what (and how many) atoms might be in the XTC
195 groups, and how to look up later which ones they are. */
196 of->natoms_global = top_global->natoms;
197 of->groups = &top_global->groups;
198 of->natoms_x_compressed = 0;
199 for (i = 0; (i < top_global->natoms); i++)
201 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
203 of->natoms_x_compressed++;
210 please_cite(fplog, "Lundborg2014");
216 FILE *mdoutf_get_fp_field(gmx_mdoutf_t of)
221 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of)
226 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of)
231 static void moveit(t_commrec *cr, rvec xx[])
238 move_rvecs(cr, FALSE, FALSE, xx, NULL, (cr->nnodes-cr->npmenodes)-1, NULL);
241 void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
244 gmx_mtop_t *top_global,
245 gmx_int64_t step, double t,
246 t_state *state_local, t_state *state_global,
247 rvec *f_local, rvec *f_global)
252 #define MX(xvf) moveit(cr, xvf)
254 /* MRS -- defining these variables is to manage the difference
255 * between half step and full step velocities, but there must be a better way . . . */
257 local_v = state_local->v;
258 global_v = state_global->v;
260 if (DOMAINDECOMP(cr))
262 if (mdof_flags & MDOF_CPT)
264 dd_collect_state(cr->dd, state_local, state_global);
268 if (mdof_flags & (MDOF_X | MDOF_X_COMPRESSED))
270 dd_collect_vec(cr->dd, state_local, state_local->x,
273 if (mdof_flags & MDOF_V)
275 dd_collect_vec(cr->dd, state_local, local_v,
279 if (mdof_flags & MDOF_F)
281 dd_collect_vec(cr->dd, state_local, f_local, f_global);
286 if (mdof_flags & MDOF_CPT)
288 /* All pointers in state_local are equal to state_global,
289 * but we need to copy the non-pointer entries.
291 state_global->lambda = state_local->lambda;
292 state_global->veta = state_local->veta;
293 state_global->vol0 = state_local->vol0;
294 copy_mat(state_local->box, state_global->box);
295 copy_mat(state_local->boxv, state_global->boxv);
296 copy_mat(state_local->svir_prev, state_global->svir_prev);
297 copy_mat(state_local->fvir_prev, state_global->fvir_prev);
298 copy_mat(state_local->pres_prev, state_global->pres_prev);
302 /* Particle decomposition, collect the data on the master node */
303 if (mdof_flags & MDOF_CPT)
305 if (state_local->flags & (1<<estX))
309 if (state_local->flags & (1<<estV))
313 if (state_local->flags & (1<<estSDX))
315 MX(state_global->sd_X);
317 if (state_global->nrngi > 1)
319 if (state_local->flags & (1<<estLD_RNG))
322 MPI_Gather(state_local->ld_rng,
323 state_local->nrng*sizeof(state_local->ld_rng[0]), MPI_BYTE,
324 state_global->ld_rng,
325 state_local->nrng*sizeof(state_local->ld_rng[0]), MPI_BYTE,
326 MASTERRANK(cr), cr->mpi_comm_mygroup);
329 if (state_local->flags & (1<<estLD_RNGI))
332 MPI_Gather(state_local->ld_rngi,
333 sizeof(state_local->ld_rngi[0]), MPI_BYTE,
334 state_global->ld_rngi,
335 sizeof(state_local->ld_rngi[0]), MPI_BYTE,
336 MASTERRANK(cr), cr->mpi_comm_mygroup);
343 if (mdof_flags & (MDOF_X | MDOF_X_COMPRESSED))
347 if (mdof_flags & MDOF_V)
352 if (mdof_flags & MDOF_F)
361 if (mdof_flags & MDOF_CPT)
364 fflush_tng(of->tng_low_prec);
365 write_checkpoint(of->fn_cpt, of->bKeepAndNumCPT,
366 fplog, cr, of->eIntegrator, of->simulation_part,
367 of->bExpanded, of->elamstats, step, t, state_global);
370 if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F))
374 fwrite_trn(of->fp_trn, step, t, state_local->lambda[efptFEP],
375 state_local->box, top_global->natoms,
376 (mdof_flags & MDOF_X) ? state_global->x : NULL,
377 (mdof_flags & MDOF_V) ? global_v : NULL,
378 (mdof_flags & MDOF_F) ? f_global : NULL);
379 if (gmx_fio_flush(of->fp_trn) != 0)
381 gmx_file("Cannot write trajectory; maybe you are out of disk space?");
385 gmx_fwrite_tng(of->tng, FALSE, step, t, state_local->lambda[efptFEP],
386 (const rvec *) state_local->box,
388 (mdof_flags & MDOF_X) ? (const rvec *) state_global->x : NULL,
389 (mdof_flags & MDOF_V) ? (const rvec *) global_v : NULL,
390 (mdof_flags & MDOF_F) ? (const rvec *) f_global : NULL);
392 if (mdof_flags & MDOF_X_COMPRESSED)
396 if (of->natoms_x_compressed == of->natoms_global)
398 /* We are writing the positions of all of the atoms to
399 the compressed output */
400 xxtc = state_global->x;
404 /* We are writing the positions of only a subset of
405 the atoms to the compressed output, so we have to
406 make a copy of the subset of coordinates. */
409 snew(xxtc, of->natoms_x_compressed);
410 for (i = 0, j = 0; (i < of->natoms_x_compressed); i++)
412 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
414 copy_rvec(state_global->x[i], xxtc[j++]);
418 if (write_xtc(of->fp_xtc, of->natoms_x_compressed, step, t,
419 state_local->box, xxtc, of->x_compression_precision) == 0)
421 gmx_fatal(FARGS, "XTC error - maybe you are out of disk space?");
423 gmx_fwrite_tng(of->tng_low_prec,
427 state_local->lambda[efptFEP],
428 (const rvec *) state_local->box,
429 of->natoms_x_compressed,
433 if (of->natoms_x_compressed != of->natoms_global)
441 void done_mdoutf(gmx_mdoutf_t of)
443 if (of->fp_ene != NULL)
445 close_enx(of->fp_ene);
449 close_xtc(of->fp_xtc);
453 close_trn(of->fp_trn);
455 if (of->fp_dhdl != NULL)
457 gmx_fio_fclose(of->fp_dhdl);
459 if (of->fp_field != NULL)
461 gmx_fio_fclose(of->fp_field);
463 gmx_tng_close(&of->tng);
464 gmx_tng_close(&of->tng_low_prec);