2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
39 #include "gromacs/commandline/filenm.h"
40 #include "gromacs/domdec/collect.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/imdoutputprovider.h"
53 #include "gromacs/mdtypes/inputrec.h"
54 #include "gromacs/mdtypes/md_enums.h"
55 #include "gromacs/mdtypes/state.h"
56 #include "gromacs/timing/wallcycle.h"
57 #include "gromacs/topology/topology.h"
58 #include "gromacs/utility/fatalerror.h"
59 #include "gromacs/utility/pleasecite.h"
60 #include "gromacs/utility/smalloc.h"
65 gmx_tng_trajectory_t tng;
66 gmx_tng_trajectory_t tng_low_prec;
67 int x_compression_precision; /* only used by XTC output */
70 gmx_bool bKeepAndNumCPT;
77 int natoms_x_compressed;
78 gmx_groups_t *groups; /* for compressed position writing */
79 gmx_wallcycle_t wcycle;
81 gmx::IMDOutputProvider *outputProvider;
85 gmx_mdoutf_t init_mdoutf(FILE *fplog, int nfile, const t_filenm fnm[],
86 const MdrunOptions &mdrunOptions,
88 gmx::IMDOutputProvider *outputProvider,
89 const t_inputrec *ir, gmx_mtop_t *top_global,
90 const gmx_output_env_t *oenv, gmx_wallcycle_t wcycle)
93 const char *appendMode = "a+", *writeMode = "w+", *filemode;
94 gmx_bool bAppendFiles, bCiteTng = FALSE;
100 of->fp_ene = nullptr;
101 of->fp_xtc = nullptr;
103 of->tng_low_prec = nullptr;
104 of->fp_dhdl = nullptr;
106 of->eIntegrator = ir->eI;
107 of->bExpanded = ir->bExpanded;
108 of->elamstats = ir->expandedvals->elamstats;
109 of->simulation_part = ir->simulation_part;
110 of->x_compression_precision = static_cast<int>(ir->x_compression_precision);
112 of->f_global = nullptr;
113 of->outputProvider = outputProvider;
117 bAppendFiles = mdrunOptions.continuationOptions.appendFiles;
119 of->bKeepAndNumCPT = mdrunOptions.checkpointOptions.keepAndNumberCheckpointFiles;
121 filemode = bAppendFiles ? appendMode : writeMode;
123 if (EI_DYNAMICS(ir->eI) &&
124 ir->nstxout_compressed > 0)
126 const char *filename;
127 filename = ftp2fn(efCOMPRESSED, nfile, fnm);
128 switch (fn2ftp(filename))
131 of->fp_xtc = open_xtc(filename, filemode);
134 gmx_tng_open(filename, filemode[0], &of->tng_low_prec);
135 if (filemode[0] == 'w')
137 gmx_tng_prepare_low_prec_writing(of->tng_low_prec, top_global, ir);
142 gmx_incons("Invalid reduced precision file format");
145 if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
148 !(EI_DYNAMICS(ir->eI) &&
155 const char *filename;
156 filename = ftp2fn(efTRN, nfile, fnm);
157 switch (fn2ftp(filename))
161 /* If there is no uncompressed coordinate output and
162 there is compressed TNG output write forces
163 and/or velocities to the TNG file instead. */
164 if (ir->nstxout != 0 || ir->nstxout_compressed == 0 ||
167 of->fp_trn = gmx_trr_open(filename, filemode);
171 gmx_tng_open(filename, filemode[0], &of->tng);
172 if (filemode[0] == 'w')
174 gmx_tng_prepare_md_writing(of->tng, top_global, ir);
179 gmx_incons("Invalid full precision file format");
182 if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
184 of->fp_ene = open_enx(ftp2fn(efEDR, nfile, fnm), filemode);
186 of->fn_cpt = opt2fn("-cpo", nfile, fnm);
188 if ((ir->efep != efepNO || ir->bSimTemp) && ir->fepvals->nstdhdl > 0 &&
189 (ir->fepvals->separate_dhdl_file == esepdhdlfileYES ) &&
194 of->fp_dhdl = gmx_fio_fopen(opt2fn("-dhdl", nfile, fnm), filemode);
198 of->fp_dhdl = open_dhdl(opt2fn("-dhdl", nfile, fnm), ir, oenv);
202 outputProvider->initOutput(fplog, nfile, fnm, bAppendFiles, oenv);
204 /* Set up atom counts so they can be passed to actual
205 trajectory-writing routines later. Also, XTC writing needs
206 to know what (and how many) atoms might be in the XTC
207 groups, and how to look up later which ones they are. */
208 of->natoms_global = top_global->natoms;
209 of->groups = &top_global->groups;
210 of->natoms_x_compressed = 0;
211 for (i = 0; (i < top_global->natoms); i++)
213 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
215 of->natoms_x_compressed++;
219 if (ir->nstfout && DOMAINDECOMP(cr))
221 snew(of->f_global, top_global->natoms);
227 please_cite(fplog, "Lundborg2014");
233 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of)
238 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of)
243 gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of)
248 void mdoutf_write_to_trajectory_files(FILE *fplog, const t_commrec *cr,
251 gmx_mtop_t *top_global,
252 gmx_int64_t step, double t,
253 t_state *state_local, t_state *state_global,
254 ObservablesHistory *observablesHistory,
255 gmx::ArrayRef<gmx::RVec> f_local)
259 if (DOMAINDECOMP(cr))
261 if (mdof_flags & MDOF_CPT)
263 dd_collect_state(cr->dd, state_local, state_global);
267 if (mdof_flags & (MDOF_X | MDOF_X_COMPRESSED))
269 gmx::ArrayRef<gmx::RVec> globalXRef = MASTER(cr) ? gmx::makeArrayRef(state_global->x) : gmx::EmptyArrayRef();
270 dd_collect_vec(cr->dd, state_local, state_local->x, globalXRef);
272 if (mdof_flags & MDOF_V)
274 gmx::ArrayRef<gmx::RVec> globalVRef = MASTER(cr) ? gmx::makeArrayRef(state_global->v) : gmx::EmptyArrayRef();
275 dd_collect_vec(cr->dd, state_local, state_local->v, globalVRef);
278 f_global = of->f_global;
279 if (mdof_flags & MDOF_F)
281 dd_collect_vec(cr->dd, state_local, f_local, gmx::arrayRefFromArray(reinterpret_cast<gmx::RVec *>(f_global), f_local.size()));
286 /* We have the whole state locally: copy the local state pointer */
287 state_global = state_local;
289 f_global = as_rvec_array(f_local.data());
294 if (mdof_flags & MDOF_CPT)
297 fflush_tng(of->tng_low_prec);
298 ivec one_ivec = { 1, 1, 1 };
299 write_checkpoint(of->fn_cpt, of->bKeepAndNumCPT,
301 DOMAINDECOMP(cr) ? cr->dd->nc : one_ivec,
302 DOMAINDECOMP(cr) ? cr->dd->nnodes : cr->nnodes,
303 of->eIntegrator, of->simulation_part,
304 of->bExpanded, of->elamstats, step, t,
305 state_global, observablesHistory);
308 if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F))
310 const rvec *x = (mdof_flags & MDOF_X) ? as_rvec_array(state_global->x.data()) : nullptr;
311 const rvec *v = (mdof_flags & MDOF_V) ? as_rvec_array(state_global->v.data()) : nullptr;
312 const rvec *f = (mdof_flags & MDOF_F) ? f_global : nullptr;
316 gmx_trr_write_frame(of->fp_trn, step, t, state_local->lambda[efptFEP],
317 state_local->box, top_global->natoms,
319 if (gmx_fio_flush(of->fp_trn) != 0)
321 gmx_file("Cannot write trajectory; maybe you are out of disk space?");
325 /* If a TNG file is open for uncompressed coordinate output also write
326 velocities and forces to it. */
329 gmx_fwrite_tng(of->tng, FALSE, step, t, state_local->lambda[efptFEP],
334 /* If only a TNG file is open for compressed coordinate output (no uncompressed
335 coordinate output) also write forces and velocities to it. */
336 else if (of->tng_low_prec)
338 gmx_fwrite_tng(of->tng_low_prec, FALSE, step, t, state_local->lambda[efptFEP],
344 if (mdof_flags & MDOF_X_COMPRESSED)
346 rvec *xxtc = nullptr;
348 if (of->natoms_x_compressed == of->natoms_global)
350 /* We are writing the positions of all of the atoms to
351 the compressed output */
352 xxtc = as_rvec_array(state_global->x.data());
356 /* We are writing the positions of only a subset of
357 the atoms to the compressed output, so we have to
358 make a copy of the subset of coordinates. */
361 snew(xxtc, of->natoms_x_compressed);
362 for (i = 0, j = 0; (i < of->natoms_global); i++)
364 if (ggrpnr(of->groups, egcCompressedX, i) == 0)
366 copy_rvec(state_global->x[i], xxtc[j++]);
370 if (write_xtc(of->fp_xtc, of->natoms_x_compressed, step, t,
371 state_local->box, xxtc, of->x_compression_precision) == 0)
374 "XTC error. This indicates you are out of disk space, or a "
375 "simulation with major instabilities resulting in coordinates "
376 "that are NaN or too large to be represented in the XTC format.\n");
378 gmx_fwrite_tng(of->tng_low_prec,
382 state_local->lambda[efptFEP],
384 of->natoms_x_compressed,
388 if (of->natoms_x_compressed != of->natoms_global)
393 if (mdof_flags & (MDOF_BOX | MDOF_LAMBDA) && !(mdof_flags & (MDOF_X | MDOF_V | MDOF_F)) )
399 if (mdof_flags & MDOF_BOX)
401 box = state_local->box;
403 if (mdof_flags & MDOF_LAMBDA)
405 lambda = state_local->lambda[efptFEP];
407 gmx_fwrite_tng(of->tng, FALSE, step, t, lambda,
408 box, top_global->natoms,
409 nullptr, nullptr, nullptr);
412 if (mdof_flags & (MDOF_BOX_COMPRESSED | MDOF_LAMBDA_COMPRESSED) && !(mdof_flags & (MDOF_X_COMPRESSED)) )
414 if (of->tng_low_prec)
418 if (mdof_flags & MDOF_BOX_COMPRESSED)
420 box = state_local->box;
422 if (mdof_flags & MDOF_LAMBDA_COMPRESSED)
424 lambda = state_local->lambda[efptFEP];
426 gmx_fwrite_tng(of->tng_low_prec, FALSE, step, t, lambda,
427 box, top_global->natoms,
428 nullptr, nullptr, nullptr);
434 void mdoutf_tng_close(gmx_mdoutf_t of)
436 if (of->tng || of->tng_low_prec)
438 wallcycle_start(of->wcycle, ewcTRAJ);
439 gmx_tng_close(&of->tng);
440 gmx_tng_close(&of->tng_low_prec);
441 wallcycle_stop(of->wcycle, ewcTRAJ);
445 void done_mdoutf(gmx_mdoutf_t of)
447 if (of->fp_ene != nullptr)
449 close_enx(of->fp_ene);
453 close_xtc(of->fp_xtc);
457 gmx_trr_close(of->fp_trn);
459 if (of->fp_dhdl != nullptr)
461 gmx_fio_fclose(of->fp_dhdl);
463 of->outputProvider->finishOutput();
464 if (of->f_global != nullptr)
469 gmx_tng_close(&of->tng);
470 gmx_tng_close(&of->tng_low_prec);
475 int mdoutf_get_tng_box_output_interval(gmx_mdoutf_t of)
479 return gmx_tng_get_box_output_interval(of->tng);
484 int mdoutf_get_tng_lambda_output_interval(gmx_mdoutf_t of)
488 return gmx_tng_get_lambda_output_interval(of->tng);
493 int mdoutf_get_tng_compressed_box_output_interval(gmx_mdoutf_t of)
495 if (of->tng_low_prec)
497 return gmx_tng_get_box_output_interval(of->tng_low_prec);
502 int mdoutf_get_tng_compressed_lambda_output_interval(gmx_mdoutf_t of)
504 if (of->tng_low_prec)
506 return gmx_tng_get_lambda_output_interval(of->tng_low_prec);