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39 #include "gromacs/commandline/filenm.h"
40 #include "gromacs/domdec/domdec.h"
41 #include "gromacs/domdec/domdec_struct.h"
42 #include "gromacs/fileio/checkpoint.h"
43 #include "gromacs/fileio/gmxfio.h"
44 #include "gromacs/fileio/tngio.h"
45 #include "gromacs/fileio/trrio.h"
46 #include "gromacs/fileio/xtcio.h"
47 #include "gromacs/fileio/xvgr.h"
48 #include "gromacs/math/vec.h"
49 #include "gromacs/mdlib/mdrun.h"
50 #include "gromacs/mdlib/trajectory_writing.h"
51 #include "gromacs/mdtypes/commrec.h"
52 #include "gromacs/mdtypes/inputrec.h"
53 #include "gromacs/mdtypes/md_enums.h"
54 #include "gromacs/timing/wallcycle.h"
55 #include "gromacs/utility/fatalerror.h"
56 #include "gromacs/utility/pleasecite.h"
57 #include "gromacs/utility/smalloc.h"
63 tng_trajectory_t tng_low_prec;
64 int x_compression_precision; /* only used by XTC output */
67 gmx_bool bKeepAndNumCPT;
74 int natoms_x_compressed;
75 gmx_groups_t *groups; /* for compressed position writing */
76 gmx_wallcycle_t wcycle;
81 gmx_mdoutf_t init_mdoutf(FILE *fplog, int nfile, const t_filenm fnm[],
82 int mdrun_flags, const t_commrec *cr,
83 const t_inputrec *ir, gmx_mtop_t *top_global,
84 const gmx_output_env_t *oenv, gmx_wallcycle_t wcycle)
87 const char *appendMode = "a+", *writeMode = "w+", *filemode;
88 gmx_bool bAppendFiles, bCiteTng = FALSE;
97 of->tng_low_prec = NULL;
100 of->eIntegrator = ir->eI;
101 of->bExpanded = ir->bExpanded;
102 of->elamstats = ir->expandedvals->elamstats;
103 of->simulation_part = ir->simulation_part;
104 of->x_compression_precision = static_cast<int>(ir->x_compression_precision);
110 bAppendFiles = (mdrun_flags & MD_APPENDFILES);
112 of->bKeepAndNumCPT = (mdrun_flags & MD_KEEPANDNUMCPT);
114 filemode = bAppendFiles ? appendMode : writeMode;
116 if (EI_DYNAMICS(ir->eI) &&
117 ir->nstxout_compressed > 0)
119 const char *filename;
120 filename = ftp2fn(efCOMPRESSED, nfile, fnm);
121 switch (fn2ftp(filename))
124 of->fp_xtc = open_xtc(filename, filemode);
127 gmx_tng_open(filename, filemode[0], &of->tng_low_prec);
128 if (filemode[0] == 'w')
130 gmx_tng_prepare_low_prec_writing(of->tng_low_prec, top_global, ir);
135 gmx_incons("Invalid reduced precision file format");
138 if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
141 !(EI_DYNAMICS(ir->eI) &&
148 const char *filename;
149 filename = ftp2fn(efTRN, nfile, fnm);
150 switch (fn2ftp(filename))
154 /* If there is no uncompressed coordinate output and
155 there is compressed TNG output write forces
156 and/or velocities to the TNG file instead. */
157 if (ir->nstxout != 0 || ir->nstxout_compressed == 0 ||
160 of->fp_trn = gmx_trr_open(filename, filemode);
164 gmx_tng_open(filename, filemode[0], &of->tng);
165 if (filemode[0] == 'w')
167 gmx_tng_prepare_md_writing(of->tng, top_global, ir);
172 gmx_incons("Invalid full precision file format");
175 if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
177 of->fp_ene = open_enx(ftp2fn(efEDR, nfile, fnm), filemode);
179 of->fn_cpt = opt2fn("-cpo", nfile, fnm);
181 if ((ir->efep != efepNO || ir->bSimTemp) && ir->fepvals->nstdhdl > 0 &&
182 (ir->fepvals->separate_dhdl_file == esepdhdlfileYES ) &&
187 of->fp_dhdl = gmx_fio_fopen(opt2fn("-dhdl", nfile, fnm), filemode);
191 of->fp_dhdl = open_dhdl(opt2fn("-dhdl", nfile, fnm), ir, oenv);
195 ir->efield->initOutput(fplog, nfile, fnm, bAppendFiles, oenv);
197 /* Set up atom counts so they can be passed to actual
198 trajectory-writing routines later. Also, XTC writing needs
199 to know what (and how many) atoms might be in the XTC
200 groups, and how to look up later which ones they are. */
201 of->natoms_global = top_global->natoms;
202 of->groups = &top_global->groups;
203 of->natoms_x_compressed = 0;
204 for (i = 0; (i < top_global->natoms); i++)
206 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
208 of->natoms_x_compressed++;
212 if (ir->nstfout && DOMAINDECOMP(cr))
214 snew(of->f_global, top_global->natoms);
220 please_cite(fplog, "Lundborg2014");
226 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of)
231 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of)
236 gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of)
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 energyhistory_t *energyHistory,
248 PaddedRVecVector *f_local)
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, &state_local->v,
271 f_global = of->f_global;
272 if (mdof_flags & MDOF_F)
274 dd_collect_vec(cr->dd, state_local, f_local, f_global);
279 /* We have the whole state locally: copy the local state pointer */
280 state_global = state_local;
282 f_global = as_rvec_array(f_local->data());
287 if (mdof_flags & MDOF_CPT)
290 fflush_tng(of->tng_low_prec);
291 ivec one_ivec = { 1, 1, 1 };
292 write_checkpoint(of->fn_cpt, of->bKeepAndNumCPT,
294 DOMAINDECOMP(cr) ? cr->dd->nc : one_ivec,
295 DOMAINDECOMP(cr) ? cr->dd->nnodes : cr->nnodes,
296 of->eIntegrator, of->simulation_part,
297 of->bExpanded, of->elamstats, step, t,
298 state_global, energyHistory);
301 if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F))
303 const rvec *x = (mdof_flags & MDOF_X) ? as_rvec_array(state_global->x.data()) : NULL;
304 const rvec *v = (mdof_flags & MDOF_V) ? as_rvec_array(state_global->v.data()) : NULL;
305 const rvec *f = (mdof_flags & MDOF_F) ? f_global : NULL;
309 gmx_trr_write_frame(of->fp_trn, step, t, state_local->lambda[efptFEP],
310 state_local->box, top_global->natoms,
312 if (gmx_fio_flush(of->fp_trn) != 0)
314 gmx_file("Cannot write trajectory; maybe you are out of disk space?");
318 /* If a TNG file is open for uncompressed coordinate output also write
319 velocities and forces to it. */
322 gmx_fwrite_tng(of->tng, FALSE, step, t, state_local->lambda[efptFEP],
327 /* If only a TNG file is open for compressed coordinate output (no uncompressed
328 coordinate output) also write forces and velocities to it. */
329 else if (of->tng_low_prec)
331 gmx_fwrite_tng(of->tng_low_prec, FALSE, step, t, state_local->lambda[efptFEP],
337 if (mdof_flags & MDOF_X_COMPRESSED)
341 if (of->natoms_x_compressed == of->natoms_global)
343 /* We are writing the positions of all of the atoms to
344 the compressed output */
345 xxtc = as_rvec_array(state_global->x.data());
349 /* We are writing the positions of only a subset of
350 the atoms to the compressed output, so we have to
351 make a copy of the subset of coordinates. */
354 snew(xxtc, of->natoms_x_compressed);
355 for (i = 0, j = 0; (i < of->natoms_global); i++)
357 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
359 copy_rvec(state_global->x[i], xxtc[j++]);
363 if (write_xtc(of->fp_xtc, of->natoms_x_compressed, step, t,
364 state_local->box, xxtc, of->x_compression_precision) == 0)
366 gmx_fatal(FARGS, "XTC error - maybe you are out of disk space?");
368 gmx_fwrite_tng(of->tng_low_prec,
372 state_local->lambda[efptFEP],
374 of->natoms_x_compressed,
378 if (of->natoms_x_compressed != of->natoms_global)
386 void mdoutf_tng_close(gmx_mdoutf_t of)
388 if (of->tng || of->tng_low_prec)
390 wallcycle_start(of->wcycle, ewcTRAJ);
391 gmx_tng_close(&of->tng);
392 gmx_tng_close(&of->tng_low_prec);
393 wallcycle_stop(of->wcycle, ewcTRAJ);
397 void done_mdoutf(gmx_mdoutf_t of, const t_inputrec *ir)
399 if (of->fp_ene != NULL)
401 close_enx(of->fp_ene);
405 close_xtc(of->fp_xtc);
409 gmx_trr_close(of->fp_trn);
411 if (of->fp_dhdl != NULL)
413 gmx_fio_fclose(of->fp_dhdl);
415 ir->efield->finishOutput();
416 if (of->f_global != NULL)
421 gmx_tng_close(&of->tng);
422 gmx_tng_close(&of->tng_low_prec);