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36 /* The source code in this file should be thread-safe.
37 Please keep it that way. */
47 #ifdef HAVE_SYS_TIME_H
55 #ifdef GMX_NATIVE_WINDOWS
58 #include <sys/locking.h>
64 #include "types/commrec.h"
65 #include "gromacs/utility/smalloc.h"
69 #include "checkpoint.h"
71 #include "gromacs/utility/cstringutil.h"
74 #include "gromacs/fileio/filenm.h"
75 #include "gromacs/fileio/futil.h"
76 #include "gromacs/fileio/gmxfio.h"
77 #include "gromacs/fileio/xdrf.h"
78 #include "gromacs/fileio/xdr_datatype.h"
79 #include "gromacs/utility/baseversion.h"
80 #include "gmx_fatal.h"
82 #include "buildinfo.h"
88 #define CPT_MAGIC1 171817
89 #define CPT_MAGIC2 171819
90 #define CPTSTRLEN 1024
93 #define GMX_CPT_BUILD_DP 1
95 #define GMX_CPT_BUILD_DP 0
98 /* cpt_version should normally only be changed
99 * when the header of footer format changes.
100 * The state data format itself is backward and forward compatible.
101 * But old code can not read a new entry that is present in the file
102 * (but can read a new format when new entries are not present).
104 static const int cpt_version = 16;
107 const char *est_names[estNR] =
110 "box", "box-rel", "box-v", "pres_prev",
111 "nosehoover-xi", "thermostat-integral",
112 "x", "v", "SDx", "CGp", "LD-rng", "LD-rng-i",
113 "disre_initf", "disre_rm3tav",
114 "orire_initf", "orire_Dtav",
115 "svir_prev", "nosehoover-vxi", "v_eta", "vol0", "nhpres_xi", "nhpres_vxi", "fvir_prev", "fep_state", "MC-rng", "MC-rng-i"
119 eeksEKIN_N, eeksEKINH, eeksDEKINDL, eeksMVCOS, eeksEKINF, eeksEKINO, eeksEKINSCALEF, eeksEKINSCALEH, eeksVSCALE, eeksEKINTOTAL, eeksNR
122 const char *eeks_names[eeksNR] =
124 "Ekin_n", "Ekinh", "dEkindlambda", "mv_cos",
125 "Ekinf", "Ekinh_old", "EkinScaleF_NHC", "EkinScaleH_NHC", "Vscale_NHC", "Ekin_Total"
129 eenhENERGY_N, eenhENERGY_AVER, eenhENERGY_SUM, eenhENERGY_NSUM,
130 eenhENERGY_SUM_SIM, eenhENERGY_NSUM_SIM,
131 eenhENERGY_NSTEPS, eenhENERGY_NSTEPS_SIM,
132 eenhENERGY_DELTA_H_NN,
133 eenhENERGY_DELTA_H_LIST,
134 eenhENERGY_DELTA_H_STARTTIME,
135 eenhENERGY_DELTA_H_STARTLAMBDA,
139 const char *eenh_names[eenhNR] =
141 "energy_n", "energy_aver", "energy_sum", "energy_nsum",
142 "energy_sum_sim", "energy_nsum_sim",
143 "energy_nsteps", "energy_nsteps_sim",
145 "energy_delta_h_list",
146 "energy_delta_h_start_time",
147 "energy_delta_h_start_lambda"
150 /* free energy history variables -- need to be preserved over checkpoint */
152 edfhBEQUIL, edfhNATLAMBDA, edfhWLHISTO, edfhWLDELTA, edfhSUMWEIGHTS, edfhSUMDG, edfhSUMMINVAR, edfhSUMVAR,
153 edfhACCUMP, edfhACCUMM, edfhACCUMP2, edfhACCUMM2, edfhTIJ, edfhTIJEMP, edfhNR
155 /* free energy history variable names */
156 const char *edfh_names[edfhNR] =
158 "bEquilibrated", "N_at_state", "Wang-Landau Histogram", "Wang-Landau Delta", "Weights", "Free Energies", "minvar", "variance",
159 "accumulated_plus", "accumulated_minus", "accumulated_plus_2", "accumulated_minus_2", "Tij", "Tij_empirical"
162 #ifdef GMX_NATIVE_WINDOWS
164 gmx_wintruncate(const char *filename, __int64 size)
167 /*we do this elsewhere*/
173 fp = fopen(filename, "rb+");
180 return _chsize_s( fileno(fp), size);
187 ecprREAL, ecprRVEC, ecprMATRIX
191 cptpEST, cptpEEKS, cptpEENH, cptpEDFH
193 /* enums for the different components of checkpoint variables, replacing the hard coded ones.
194 cptpEST - state variables.
195 cptpEEKS - Kinetic energy state variables.
196 cptpEENH - Energy history state variables.
197 cptpEDFH - free energy history variables.
201 static const char *st_names(int cptp, int ecpt)
205 case cptpEST: return est_names [ecpt]; break;
206 case cptpEEKS: return eeks_names[ecpt]; break;
207 case cptpEENH: return eenh_names[ecpt]; break;
208 case cptpEDFH: return edfh_names[ecpt]; break;
214 static void cp_warning(FILE *fp)
216 fprintf(fp, "\nWARNING: Checkpoint file is corrupted or truncated\n\n");
219 static void cp_error()
221 gmx_fatal(FARGS, "Checkpoint file corrupted/truncated, or maybe you are out of disk space?");
224 static void do_cpt_string_err(XDR *xd, gmx_bool bRead, const char *desc, char **s, FILE *list)
232 res = xdr_string(xd, s, CPTSTRLEN);
239 fprintf(list, "%s = %s\n", desc, *s);
244 static int do_cpt_int(XDR *xd, const char *desc, int *i, FILE *list)
248 res = xdr_int(xd, i);
255 fprintf(list, "%s = %d\n", desc, *i);
260 static int do_cpt_u_chars(XDR *xd, const char *desc, int n, unsigned char *i, FILE *list)
266 fprintf(list, "%s = ", desc);
268 for (j = 0; j < n && res; j++)
270 res &= xdr_u_char(xd, &i[j]);
273 fprintf(list, "%02x", i[j]);
288 static void do_cpt_int_err(XDR *xd, const char *desc, int *i, FILE *list)
290 if (do_cpt_int(xd, desc, i, list) < 0)
296 static void do_cpt_step_err(XDR *xd, const char *desc, gmx_int64_t *i, FILE *list)
299 char buf[STEPSTRSIZE];
301 res = xdr_int64(xd, i);
308 fprintf(list, "%s = %s\n", desc, gmx_step_str(*i, buf));
312 static void do_cpt_double_err(XDR *xd, const char *desc, double *f, FILE *list)
316 res = xdr_double(xd, f);
323 fprintf(list, "%s = %f\n", desc, *f);
327 static void do_cpt_real_err(XDR *xd, real *f)
332 res = xdr_double(xd, f);
334 res = xdr_float(xd, f);
342 static void do_cpt_n_rvecs_err(XDR *xd, const char *desc, int n, rvec f[], FILE *list)
346 for (i = 0; i < n; i++)
348 for (j = 0; j < DIM; j++)
350 do_cpt_real_err(xd, &f[i][j]);
356 pr_rvecs(list, 0, desc, f, n);
360 /* If nval >= 0, nval is used; on read this should match the passed value.
361 * If nval n<0, *nptr is used; on read the value is stored in nptr
363 static int do_cpte_reals_low(XDR *xd, int cptp, int ecpt, int sflags,
364 int nval, int *nptr, real **v,
365 FILE *list, int erealtype)
369 int dtc = xdr_datatype_float;
371 int dtc = xdr_datatype_double;
373 real *vp, *va = NULL;
388 gmx_incons("*ntpr=NULL in do_cpte_reals_low");
393 res = xdr_int(xd, &nf);
404 gmx_fatal(FARGS, "Count mismatch for state entry %s, code count is %d, file count is %d\n", st_names(cptp, ecpt), nval, nf);
413 res = xdr_int(xd, &dt);
420 fprintf(stderr, "Precision mismatch for state entry %s, code precision is %s, file precision is %s\n",
421 st_names(cptp, ecpt), xdr_datatype_names[dtc],
422 xdr_datatype_names[dt]);
424 if (list || !(sflags & (1<<ecpt)))
437 if (dt == xdr_datatype_float)
439 if (dtc == xdr_datatype_float)
447 res = xdr_vector(xd, (char *)vf, nf,
448 (unsigned int)sizeof(float), (xdrproc_t)xdr_float);
453 if (dtc != xdr_datatype_float)
455 for (i = 0; i < nf; i++)
464 if (dtc == xdr_datatype_double)
472 res = xdr_vector(xd, (char *)vd, nf,
473 (unsigned int)sizeof(double), (xdrproc_t)xdr_double);
478 if (dtc != xdr_datatype_double)
480 for (i = 0; i < nf; i++)
493 pr_reals(list, 0, st_names(cptp, ecpt), vp, nf);
496 pr_rvecs(list, 0, st_names(cptp, ecpt), (rvec *)vp, nf/3);
499 gmx_incons("Unknown checkpoint real type");
511 /* This function stores n along with the reals for reading,
512 * but on reading it assumes that n matches the value in the checkpoint file,
513 * a fatal error is generated when this is not the case.
515 static int do_cpte_reals(XDR *xd, int cptp, int ecpt, int sflags,
516 int n, real **v, FILE *list)
518 return do_cpte_reals_low(xd, cptp, ecpt, sflags, n, NULL, v, list, ecprREAL);
521 /* This function does the same as do_cpte_reals,
522 * except that on reading it ignores the passed value of *n
523 * and stored the value read from the checkpoint file in *n.
525 static int do_cpte_n_reals(XDR *xd, int cptp, int ecpt, int sflags,
526 int *n, real **v, FILE *list)
528 return do_cpte_reals_low(xd, cptp, ecpt, sflags, -1, n, v, list, ecprREAL);
531 static int do_cpte_real(XDR *xd, int cptp, int ecpt, int sflags,
536 return do_cpte_reals_low(xd, cptp, ecpt, sflags, 1, NULL, &r, list, ecprREAL);
539 static int do_cpte_ints(XDR *xd, int cptp, int ecpt, int sflags,
540 int n, int **v, FILE *list)
543 int dtc = xdr_datatype_int;
548 res = xdr_int(xd, &nf);
553 if (list == NULL && v != NULL && nf != n)
555 gmx_fatal(FARGS, "Count mismatch for state entry %s, code count is %d, file count is %d\n", st_names(cptp, ecpt), n, nf);
558 res = xdr_int(xd, &dt);
565 gmx_fatal(FARGS, "Type mismatch for state entry %s, code type is %s, file type is %s\n",
566 st_names(cptp, ecpt), xdr_datatype_names[dtc],
567 xdr_datatype_names[dt]);
569 if (list || !(sflags & (1<<ecpt)) || v == NULL)
582 res = xdr_vector(xd, (char *)vp, nf,
583 (unsigned int)sizeof(int), (xdrproc_t)xdr_int);
590 pr_ivec(list, 0, st_names(cptp, ecpt), vp, nf, TRUE);
600 static int do_cpte_int(XDR *xd, int cptp, int ecpt, int sflags,
603 return do_cpte_ints(xd, cptp, ecpt, sflags, 1, &i, list);
606 static int do_cpte_doubles(XDR *xd, int cptp, int ecpt, int sflags,
607 int n, double **v, FILE *list)
610 int dtc = xdr_datatype_double;
611 double *vp, *va = NULL;
615 res = xdr_int(xd, &nf);
620 if (list == NULL && nf != n)
622 gmx_fatal(FARGS, "Count mismatch for state entry %s, code count is %d, file count is %d\n", st_names(cptp, ecpt), n, nf);
625 res = xdr_int(xd, &dt);
632 gmx_fatal(FARGS, "Precision mismatch for state entry %s, code precision is %s, file precision is %s\n",
633 st_names(cptp, ecpt), xdr_datatype_names[dtc],
634 xdr_datatype_names[dt]);
636 if (list || !(sflags & (1<<ecpt)))
649 res = xdr_vector(xd, (char *)vp, nf,
650 (unsigned int)sizeof(double), (xdrproc_t)xdr_double);
657 pr_doubles(list, 0, st_names(cptp, ecpt), vp, nf);
667 static int do_cpte_double(XDR *xd, int cptp, int ecpt, int sflags,
668 double *r, FILE *list)
670 return do_cpte_doubles(xd, cptp, ecpt, sflags, 1, &r, list);
674 static int do_cpte_rvecs(XDR *xd, int cptp, int ecpt, int sflags,
675 int n, rvec **v, FILE *list)
679 return do_cpte_reals_low(xd, cptp, ecpt, sflags,
680 n*DIM, NULL, (real **)v, list, ecprRVEC);
683 static int do_cpte_matrix(XDR *xd, int cptp, int ecpt, int sflags,
684 matrix v, FILE *list)
689 vr = (real *)&(v[0][0]);
690 ret = do_cpte_reals_low(xd, cptp, ecpt, sflags,
691 DIM*DIM, NULL, &vr, NULL, ecprMATRIX);
693 if (list && ret == 0)
695 pr_rvecs(list, 0, st_names(cptp, ecpt), v, DIM);
702 static int do_cpte_nmatrix(XDR *xd, int cptp, int ecpt, int sflags,
703 int n, real **v, FILE *list)
708 char name[CPTSTRLEN];
715 for (i = 0; i < n; i++)
719 reti = do_cpte_reals_low(xd, cptp, ecpt, sflags, n, NULL, &(v[i]), NULL, ecprREAL);
720 if (list && reti == 0)
722 sprintf(name, "%s[%d]", st_names(cptp, ecpt), i);
723 pr_reals(list, 0, name, v[i], n);
733 static int do_cpte_matrices(XDR *xd, int cptp, int ecpt, int sflags,
734 int n, matrix **v, FILE *list)
737 matrix *vp, *va = NULL;
743 res = xdr_int(xd, &nf);
748 if (list == NULL && nf != n)
750 gmx_fatal(FARGS, "Count mismatch for state entry %s, code count is %d, file count is %d\n", st_names(cptp, ecpt), n, nf);
752 if (list || !(sflags & (1<<ecpt)))
765 snew(vr, nf*DIM*DIM);
766 for (i = 0; i < nf; i++)
768 for (j = 0; j < DIM; j++)
770 for (k = 0; k < DIM; k++)
772 vr[(i*DIM+j)*DIM+k] = vp[i][j][k];
776 ret = do_cpte_reals_low(xd, cptp, ecpt, sflags,
777 nf*DIM*DIM, NULL, &vr, NULL, ecprMATRIX);
778 for (i = 0; i < nf; i++)
780 for (j = 0; j < DIM; j++)
782 for (k = 0; k < DIM; k++)
784 vp[i][j][k] = vr[(i*DIM+j)*DIM+k];
790 if (list && ret == 0)
792 for (i = 0; i < nf; i++)
794 pr_rvecs(list, 0, st_names(cptp, ecpt), vp[i], DIM);
805 static void do_cpt_header(XDR *xd, gmx_bool bRead, int *file_version,
806 char **version, char **btime, char **buser, char **bhost,
808 char **fprog, char **ftime,
809 int *eIntegrator, int *simulation_part,
810 gmx_int64_t *step, double *t,
811 int *nnodes, int *dd_nc, int *npme,
812 int *natoms, int *ngtc, int *nnhpres, int *nhchainlength,
813 int *nlambda, int *flags_state,
814 int *flags_eks, int *flags_enh, int *flags_dfh,
815 int *nED, int *eSwapCoords,
832 res = xdr_int(xd, &magic);
835 gmx_fatal(FARGS, "The checkpoint file is empty/corrupted, or maybe you are out of disk space?");
837 if (magic != CPT_MAGIC1)
839 gmx_fatal(FARGS, "Start of file magic number mismatch, checkpoint file has %d, should be %d\n"
840 "The checkpoint file is corrupted or not a checkpoint file",
846 gmx_gethostname(fhost, 255);
848 do_cpt_string_err(xd, bRead, "GROMACS version", version, list);
849 do_cpt_string_err(xd, bRead, "GROMACS build time", btime, list);
850 do_cpt_string_err(xd, bRead, "GROMACS build user", buser, list);
851 do_cpt_string_err(xd, bRead, "GROMACS build host", bhost, list);
852 do_cpt_string_err(xd, bRead, "generating program", fprog, list);
853 do_cpt_string_err(xd, bRead, "generation time", ftime, list);
854 *file_version = cpt_version;
855 do_cpt_int_err(xd, "checkpoint file version", file_version, list);
856 if (*file_version > cpt_version)
858 gmx_fatal(FARGS, "Attempting to read a checkpoint file of version %d with code of version %d\n", *file_version, cpt_version);
860 if (*file_version >= 13)
862 do_cpt_int_err(xd, "GROMACS double precision", double_prec, list);
868 if (*file_version >= 12)
870 do_cpt_string_err(xd, bRead, "generating host", &fhost, list);
876 do_cpt_int_err(xd, "#atoms", natoms, list);
877 do_cpt_int_err(xd, "#T-coupling groups", ngtc, list);
878 if (*file_version >= 10)
880 do_cpt_int_err(xd, "#Nose-Hoover T-chains", nhchainlength, list);
886 if (*file_version >= 11)
888 do_cpt_int_err(xd, "#Nose-Hoover T-chains for barostat ", nnhpres, list);
894 if (*file_version >= 14)
896 do_cpt_int_err(xd, "# of total lambda states ", nlambda, list);
902 do_cpt_int_err(xd, "integrator", eIntegrator, list);
903 if (*file_version >= 3)
905 do_cpt_int_err(xd, "simulation part #", simulation_part, list);
909 *simulation_part = 1;
911 if (*file_version >= 5)
913 do_cpt_step_err(xd, "step", step, list);
917 do_cpt_int_err(xd, "step", &idum, list);
920 do_cpt_double_err(xd, "t", t, list);
921 do_cpt_int_err(xd, "#PP-nodes", nnodes, list);
923 do_cpt_int_err(xd, "dd_nc[x]", dd_nc ? &(dd_nc[0]) : &idum, list);
924 do_cpt_int_err(xd, "dd_nc[y]", dd_nc ? &(dd_nc[1]) : &idum, list);
925 do_cpt_int_err(xd, "dd_nc[z]", dd_nc ? &(dd_nc[2]) : &idum, list);
926 do_cpt_int_err(xd, "#PME-only nodes", npme, list);
927 do_cpt_int_err(xd, "state flags", flags_state, list);
928 if (*file_version >= 4)
930 do_cpt_int_err(xd, "ekin data flags", flags_eks, list);
931 do_cpt_int_err(xd, "energy history flags", flags_enh, list);
936 *flags_enh = (*flags_state >> (estORIRE_DTAV+1));
937 *flags_state = (*flags_state & ~((1<<(estORIRE_DTAV+1)) |
938 (1<<(estORIRE_DTAV+2)) |
939 (1<<(estORIRE_DTAV+3))));
941 if (*file_version >= 14)
943 do_cpt_int_err(xd, "df history flags", flags_dfh, list);
950 if (*file_version >= 15)
952 do_cpt_int_err(xd, "ED data sets", nED, list);
958 if (*file_version >= 16)
960 do_cpt_int_err(xd, "swap", eSwapCoords, list);
964 static int do_cpt_footer(XDR *xd, int file_version)
969 if (file_version >= 2)
972 res = xdr_int(xd, &magic);
977 if (magic != CPT_MAGIC2)
986 static int do_cpt_state(XDR *xd, gmx_bool bRead,
987 int fflags, t_state *state,
997 nnht = state->nhchainlength*state->ngtc;
998 nnhtp = state->nhchainlength*state->nnhpres;
1000 if (bRead) /* we need to allocate space for dfhist if we are reading */
1002 init_df_history(&state->dfhist, state->dfhist.nlambda);
1005 sflags = state->flags;
1006 for (i = 0; (i < estNR && ret == 0); i++)
1008 if (fflags & (1<<i))
1012 case estLAMBDA: ret = do_cpte_reals(xd, cptpEST, i, sflags, efptNR, &(state->lambda), list); break;
1013 case estFEPSTATE: ret = do_cpte_int (xd, cptpEST, i, sflags, &state->fep_state, list); break;
1014 case estBOX: ret = do_cpte_matrix(xd, cptpEST, i, sflags, state->box, list); break;
1015 case estBOX_REL: ret = do_cpte_matrix(xd, cptpEST, i, sflags, state->box_rel, list); break;
1016 case estBOXV: ret = do_cpte_matrix(xd, cptpEST, i, sflags, state->boxv, list); break;
1017 case estPRES_PREV: ret = do_cpte_matrix(xd, cptpEST, i, sflags, state->pres_prev, list); break;
1018 case estSVIR_PREV: ret = do_cpte_matrix(xd, cptpEST, i, sflags, state->svir_prev, list); break;
1019 case estFVIR_PREV: ret = do_cpte_matrix(xd, cptpEST, i, sflags, state->fvir_prev, list); break;
1020 case estNH_XI: ret = do_cpte_doubles(xd, cptpEST, i, sflags, nnht, &state->nosehoover_xi, list); break;
1021 case estNH_VXI: ret = do_cpte_doubles(xd, cptpEST, i, sflags, nnht, &state->nosehoover_vxi, list); break;
1022 case estNHPRES_XI: ret = do_cpte_doubles(xd, cptpEST, i, sflags, nnhtp, &state->nhpres_xi, list); break;
1023 case estNHPRES_VXI: ret = do_cpte_doubles(xd, cptpEST, i, sflags, nnhtp, &state->nhpres_vxi, list); break;
1024 case estTC_INT: ret = do_cpte_doubles(xd, cptpEST, i, sflags, state->ngtc, &state->therm_integral, list); break;
1025 case estVETA: ret = do_cpte_real(xd, cptpEST, i, sflags, &state->veta, list); break;
1026 case estVOL0: ret = do_cpte_real(xd, cptpEST, i, sflags, &state->vol0, list); break;
1027 case estX: ret = do_cpte_rvecs(xd, cptpEST, i, sflags, state->natoms, &state->x, list); break;
1028 case estV: ret = do_cpte_rvecs(xd, cptpEST, i, sflags, state->natoms, &state->v, list); break;
1029 case estSDX: ret = do_cpte_rvecs(xd, cptpEST, i, sflags, state->natoms, &state->sd_X, list); break;
1030 /* The RNG entries are no longer written,
1031 * the next 4 lines are only for reading old files.
1033 case estLD_RNG: ret = do_cpte_ints(xd, cptpEST, i, sflags, 0, NULL, list); break;
1034 case estLD_RNGI: ret = do_cpte_ints(xd, cptpEST, i, sflags, 0, NULL, list); break;
1035 case estMC_RNG: ret = do_cpte_ints(xd, cptpEST, i, sflags, 0, NULL, list); break;
1036 case estMC_RNGI: ret = do_cpte_ints(xd, cptpEST, i, sflags, 0, NULL, list); break;
1037 case estDISRE_INITF: ret = do_cpte_real (xd, cptpEST, i, sflags, &state->hist.disre_initf, list); break;
1038 case estDISRE_RM3TAV: ret = do_cpte_n_reals(xd, cptpEST, i, sflags, &state->hist.ndisrepairs, &state->hist.disre_rm3tav, list); break;
1039 case estORIRE_INITF: ret = do_cpte_real (xd, cptpEST, i, sflags, &state->hist.orire_initf, list); break;
1040 case estORIRE_DTAV: ret = do_cpte_n_reals(xd, cptpEST, i, sflags, &state->hist.norire_Dtav, &state->hist.orire_Dtav, list); break;
1042 gmx_fatal(FARGS, "Unknown state entry %d\n"
1043 "You are probably reading a new checkpoint file with old code", i);
1051 static int do_cpt_ekinstate(XDR *xd, int fflags, ekinstate_t *ekins,
1059 for (i = 0; (i < eeksNR && ret == 0); i++)
1061 if (fflags & (1<<i))
1066 case eeksEKIN_N: ret = do_cpte_int(xd, cptpEEKS, i, fflags, &ekins->ekin_n, list); break;
1067 case eeksEKINH: ret = do_cpte_matrices(xd, cptpEEKS, i, fflags, ekins->ekin_n, &ekins->ekinh, list); break;
1068 case eeksEKINF: ret = do_cpte_matrices(xd, cptpEEKS, i, fflags, ekins->ekin_n, &ekins->ekinf, list); break;
1069 case eeksEKINO: ret = do_cpte_matrices(xd, cptpEEKS, i, fflags, ekins->ekin_n, &ekins->ekinh_old, list); break;
1070 case eeksEKINTOTAL: ret = do_cpte_matrix(xd, cptpEEKS, i, fflags, ekins->ekin_total, list); break;
1071 case eeksEKINSCALEF: ret = do_cpte_doubles(xd, cptpEEKS, i, fflags, ekins->ekin_n, &ekins->ekinscalef_nhc, list); break;
1072 case eeksVSCALE: ret = do_cpte_doubles(xd, 1, cptpEEKS, fflags, ekins->ekin_n, &ekins->vscale_nhc, list); break;
1073 case eeksEKINSCALEH: ret = do_cpte_doubles(xd, 1, cptpEEKS, fflags, ekins->ekin_n, &ekins->ekinscaleh_nhc, list); break;
1074 case eeksDEKINDL: ret = do_cpte_real(xd, 1, cptpEEKS, fflags, &ekins->dekindl, list); break;
1075 case eeksMVCOS: ret = do_cpte_real(xd, 1, cptpEEKS, fflags, &ekins->mvcos, list); break;
1077 gmx_fatal(FARGS, "Unknown ekin data state entry %d\n"
1078 "You are probably reading a new checkpoint file with old code", i);
1087 static int do_cpt_swapstate(XDR *xd, gmx_bool bRead, swapstate_t *swapstate, FILE *list)
1091 int swap_cpt_version = 1;
1094 if (eswapNO == swapstate->eSwapCoords)
1099 swapstate->bFromCpt = bRead;
1101 do_cpt_int_err(xd, "swap checkpoint version", &swap_cpt_version, list);
1102 do_cpt_int_err(xd, "swap coupling steps", &swapstate->nAverage, list);
1104 /* When reading, init_swapcoords has not been called yet,
1105 * so we have to allocate memory first. */
1107 for (ic = 0; ic < eCompNR; ic++)
1109 for (ii = 0; ii < eIonNR; ii++)
1113 do_cpt_int_err(xd, "swap requested atoms", &swapstate->nat_req[ic][ii], list);
1117 do_cpt_int_err(xd, "swap requested atoms p", swapstate->nat_req_p[ic][ii], list);
1122 do_cpt_int_err(xd, "swap influx netto", &swapstate->inflow_netto[ic][ii], list);
1126 do_cpt_int_err(xd, "swap influx netto p", swapstate->inflow_netto_p[ic][ii], list);
1129 if (bRead && (NULL == swapstate->nat_past[ic][ii]) )
1131 snew(swapstate->nat_past[ic][ii], swapstate->nAverage);
1134 for (j = 0; j < swapstate->nAverage; j++)
1138 do_cpt_int_err(xd, "swap past atom counts", &swapstate->nat_past[ic][ii][j], list);
1142 do_cpt_int_err(xd, "swap past atom counts p", &swapstate->nat_past_p[ic][ii][j], list);
1148 /* Ion flux per channel */
1149 for (ic = 0; ic < eChanNR; ic++)
1151 for (ii = 0; ii < eIonNR; ii++)
1155 do_cpt_int_err(xd, "channel flux", &swapstate->fluxfromAtoB[ic][ii], list);
1159 do_cpt_int_err(xd, "channel flux p", swapstate->fluxfromAtoB_p[ic][ii], list);
1164 /* Ion flux leakage */
1167 snew(swapstate->fluxleak, 1);
1169 do_cpt_int_err(xd, "flux leakage", swapstate->fluxleak, list);
1172 do_cpt_int_err(xd, "number of ions", &swapstate->nions, list);
1176 snew(swapstate->channel_label, swapstate->nions);
1177 snew(swapstate->comp_from, swapstate->nions);
1180 do_cpt_u_chars(xd, "channel history", swapstate->nions, swapstate->channel_label, list);
1181 do_cpt_u_chars(xd, "domain history", swapstate->nions, swapstate->comp_from, list);
1183 /* Save the last known whole positions to checkpoint
1184 * file to be able to also make multimeric channels whole in PBC */
1185 do_cpt_int_err(xd, "Ch0 atoms", &swapstate->nat[eChan0], list);
1186 do_cpt_int_err(xd, "Ch1 atoms", &swapstate->nat[eChan1], list);
1189 snew(swapstate->xc_old_whole[eChan0], swapstate->nat[eChan0]);
1190 snew(swapstate->xc_old_whole[eChan1], swapstate->nat[eChan1]);
1191 do_cpt_n_rvecs_err(xd, "Ch0 whole x", swapstate->nat[eChan0], swapstate->xc_old_whole[eChan0], list);
1192 do_cpt_n_rvecs_err(xd, "Ch1 whole x", swapstate->nat[eChan1], swapstate->xc_old_whole[eChan1], list);
1196 do_cpt_n_rvecs_err(xd, "Ch0 whole x", swapstate->nat[eChan0], *swapstate->xc_old_whole_p[eChan0], list);
1197 do_cpt_n_rvecs_err(xd, "Ch1 whole x", swapstate->nat[eChan1], *swapstate->xc_old_whole_p[eChan1], list);
1204 static int do_cpt_enerhist(XDR *xd, gmx_bool bRead,
1205 int fflags, energyhistory_t *enerhist,
1216 enerhist->nsteps = 0;
1218 enerhist->nsteps_sim = 0;
1219 enerhist->nsum_sim = 0;
1220 enerhist->dht = NULL;
1222 if (fflags & (1<< eenhENERGY_DELTA_H_NN) )
1224 snew(enerhist->dht, 1);
1225 enerhist->dht->ndh = NULL;
1226 enerhist->dht->dh = NULL;
1227 enerhist->dht->start_lambda_set = FALSE;
1231 for (i = 0; (i < eenhNR && ret == 0); i++)
1233 if (fflags & (1<<i))
1237 case eenhENERGY_N: ret = do_cpte_int(xd, cptpEENH, i, fflags, &enerhist->nener, list); break;
1238 case eenhENERGY_AVER: ret = do_cpte_doubles(xd, cptpEENH, i, fflags, enerhist->nener, &enerhist->ener_ave, list); break;
1239 case eenhENERGY_SUM: ret = do_cpte_doubles(xd, cptpEENH, i, fflags, enerhist->nener, &enerhist->ener_sum, list); break;
1240 case eenhENERGY_NSUM: do_cpt_step_err(xd, eenh_names[i], &enerhist->nsum, list); break;
1241 case eenhENERGY_SUM_SIM: ret = do_cpte_doubles(xd, cptpEENH, i, fflags, enerhist->nener, &enerhist->ener_sum_sim, list); break;
1242 case eenhENERGY_NSUM_SIM: do_cpt_step_err(xd, eenh_names[i], &enerhist->nsum_sim, list); break;
1243 case eenhENERGY_NSTEPS: do_cpt_step_err(xd, eenh_names[i], &enerhist->nsteps, list); break;
1244 case eenhENERGY_NSTEPS_SIM: do_cpt_step_err(xd, eenh_names[i], &enerhist->nsteps_sim, list); break;
1245 case eenhENERGY_DELTA_H_NN: do_cpt_int_err(xd, eenh_names[i], &(enerhist->dht->nndh), list);
1246 if (bRead) /* now allocate memory for it */
1248 snew(enerhist->dht->dh, enerhist->dht->nndh);
1249 snew(enerhist->dht->ndh, enerhist->dht->nndh);
1250 for (j = 0; j < enerhist->dht->nndh; j++)
1252 enerhist->dht->ndh[j] = 0;
1253 enerhist->dht->dh[j] = NULL;
1257 case eenhENERGY_DELTA_H_LIST:
1258 for (j = 0; j < enerhist->dht->nndh; j++)
1260 ret = do_cpte_n_reals(xd, cptpEENH, i, fflags, &enerhist->dht->ndh[j], &(enerhist->dht->dh[j]), list);
1263 case eenhENERGY_DELTA_H_STARTTIME:
1264 ret = do_cpte_double(xd, cptpEENH, i, fflags, &(enerhist->dht->start_time), list); break;
1265 case eenhENERGY_DELTA_H_STARTLAMBDA:
1266 ret = do_cpte_double(xd, cptpEENH, i, fflags, &(enerhist->dht->start_lambda), list); break;
1268 gmx_fatal(FARGS, "Unknown energy history entry %d\n"
1269 "You are probably reading a new checkpoint file with old code", i);
1274 if ((fflags & (1<<eenhENERGY_SUM)) && !(fflags & (1<<eenhENERGY_SUM_SIM)))
1276 /* Assume we have an old file format and copy sum to sum_sim */
1277 srenew(enerhist->ener_sum_sim, enerhist->nener);
1278 for (i = 0; i < enerhist->nener; i++)
1280 enerhist->ener_sum_sim[i] = enerhist->ener_sum[i];
1282 fflags |= (1<<eenhENERGY_SUM_SIM);
1285 if ( (fflags & (1<<eenhENERGY_NSUM)) &&
1286 !(fflags & (1<<eenhENERGY_NSTEPS)))
1288 /* Assume we have an old file format and copy nsum to nsteps */
1289 enerhist->nsteps = enerhist->nsum;
1290 fflags |= (1<<eenhENERGY_NSTEPS);
1292 if ( (fflags & (1<<eenhENERGY_NSUM_SIM)) &&
1293 !(fflags & (1<<eenhENERGY_NSTEPS_SIM)))
1295 /* Assume we have an old file format and copy nsum to nsteps */
1296 enerhist->nsteps_sim = enerhist->nsum_sim;
1297 fflags |= (1<<eenhENERGY_NSTEPS_SIM);
1303 static int do_cpt_df_hist(XDR *xd, int fflags, df_history_t *dfhist, FILE *list)
1308 nlambda = dfhist->nlambda;
1311 for (i = 0; (i < edfhNR && ret == 0); i++)
1313 if (fflags & (1<<i))
1317 case edfhBEQUIL: ret = do_cpte_int(xd, cptpEDFH, i, fflags, &dfhist->bEquil, list); break;
1318 case edfhNATLAMBDA: ret = do_cpte_ints(xd, cptpEDFH, i, fflags, nlambda, &dfhist->n_at_lam, list); break;
1319 case edfhWLHISTO: ret = do_cpte_reals(xd, cptpEDFH, i, fflags, nlambda, &dfhist->wl_histo, list); break;
1320 case edfhWLDELTA: ret = do_cpte_real(xd, cptpEDFH, i, fflags, &dfhist->wl_delta, list); break;
1321 case edfhSUMWEIGHTS: ret = do_cpte_reals(xd, cptpEDFH, i, fflags, nlambda, &dfhist->sum_weights, list); break;
1322 case edfhSUMDG: ret = do_cpte_reals(xd, cptpEDFH, i, fflags, nlambda, &dfhist->sum_dg, list); break;
1323 case edfhSUMMINVAR: ret = do_cpte_reals(xd, cptpEDFH, i, fflags, nlambda, &dfhist->sum_minvar, list); break;
1324 case edfhSUMVAR: ret = do_cpte_reals(xd, cptpEDFH, i, fflags, nlambda, &dfhist->sum_variance, list); break;
1325 case edfhACCUMP: ret = do_cpte_nmatrix(xd, cptpEDFH, i, fflags, nlambda, dfhist->accum_p, list); break;
1326 case edfhACCUMM: ret = do_cpte_nmatrix(xd, cptpEDFH, i, fflags, nlambda, dfhist->accum_m, list); break;
1327 case edfhACCUMP2: ret = do_cpte_nmatrix(xd, cptpEDFH, i, fflags, nlambda, dfhist->accum_p2, list); break;
1328 case edfhACCUMM2: ret = do_cpte_nmatrix(xd, cptpEDFH, i, fflags, nlambda, dfhist->accum_m2, list); break;
1329 case edfhTIJ: ret = do_cpte_nmatrix(xd, cptpEDFH, i, fflags, nlambda, dfhist->Tij, list); break;
1330 case edfhTIJEMP: ret = do_cpte_nmatrix(xd, cptpEDFH, i, fflags, nlambda, dfhist->Tij_empirical, list); break;
1333 gmx_fatal(FARGS, "Unknown df history entry %d\n"
1334 "You are probably reading a new checkpoint file with old code", i);
1343 /* This function stores the last whole configuration of the reference and
1344 * average structure in the .cpt file
1346 static int do_cpt_EDstate(XDR *xd, gmx_bool bRead,
1347 edsamstate_t *EDstate, FILE *list)
1354 EDstate->bFromCpt = bRead;
1356 if (EDstate->nED <= 0)
1361 /* When reading, init_edsam has not been called yet,
1362 * so we have to allocate memory first. */
1365 snew(EDstate->nref, EDstate->nED);
1366 snew(EDstate->old_sref, EDstate->nED);
1367 snew(EDstate->nav, EDstate->nED);
1368 snew(EDstate->old_sav, EDstate->nED);
1371 /* Read/write the last whole conformation of SREF and SAV for each ED dataset (usually only one) */
1372 for (i = 0; i < EDstate->nED; i++)
1374 /* Reference structure SREF */
1375 sprintf(buf, "ED%d # of atoms in reference structure", i+1);
1376 do_cpt_int_err(xd, buf, &EDstate->nref[i], list);
1377 sprintf(buf, "ED%d x_ref", i+1);
1380 snew(EDstate->old_sref[i], EDstate->nref[i]);
1381 do_cpt_n_rvecs_err(xd, buf, EDstate->nref[i], EDstate->old_sref[i], list);
1385 do_cpt_n_rvecs_err(xd, buf, EDstate->nref[i], EDstate->old_sref_p[i], list);
1388 /* Average structure SAV */
1389 sprintf(buf, "ED%d # of atoms in average structure", i+1);
1390 do_cpt_int_err(xd, buf, &EDstate->nav[i], list);
1391 sprintf(buf, "ED%d x_av", i+1);
1394 snew(EDstate->old_sav[i], EDstate->nav[i]);
1395 do_cpt_n_rvecs_err(xd, buf, EDstate->nav[i], EDstate->old_sav[i], list);
1399 do_cpt_n_rvecs_err(xd, buf, EDstate->nav[i], EDstate->old_sav_p[i], list);
1407 static int do_cpt_files(XDR *xd, gmx_bool bRead,
1408 gmx_file_position_t **p_outputfiles, int *nfiles,
1409 FILE *list, int file_version)
1413 gmx_off_t mask = 0xFFFFFFFFL;
1414 int offset_high, offset_low;
1416 gmx_file_position_t *outputfiles;
1418 if (do_cpt_int(xd, "number of output files", nfiles, list) != 0)
1425 snew(*p_outputfiles, *nfiles);
1428 outputfiles = *p_outputfiles;
1430 for (i = 0; i < *nfiles; i++)
1432 /* 64-bit XDR numbers are not portable, so it is stored as separate high/low fractions */
1435 do_cpt_string_err(xd, bRead, "output filename", &buf, list);
1436 strncpy(outputfiles[i].filename, buf, CPTSTRLEN-1);
1442 if (do_cpt_int(xd, "file_offset_high", &offset_high, list) != 0)
1446 if (do_cpt_int(xd, "file_offset_low", &offset_low, list) != 0)
1450 outputfiles[i].offset = ( ((gmx_off_t) offset_high) << 32 ) | ( (gmx_off_t) offset_low & mask );
1454 buf = outputfiles[i].filename;
1455 do_cpt_string_err(xd, bRead, "output filename", &buf, list);
1457 offset = outputfiles[i].offset;
1465 offset_low = (int) (offset & mask);
1466 offset_high = (int) ((offset >> 32) & mask);
1468 if (do_cpt_int(xd, "file_offset_high", &offset_high, list) != 0)
1472 if (do_cpt_int(xd, "file_offset_low", &offset_low, list) != 0)
1477 if (file_version >= 8)
1479 if (do_cpt_int(xd, "file_checksum_size", &(outputfiles[i].chksum_size),
1484 if (do_cpt_u_chars(xd, "file_checksum", 16, outputfiles[i].chksum, list) != 0)
1491 outputfiles[i].chksum_size = -1;
1498 void write_checkpoint(const char *fn, gmx_bool bNumberAndKeep,
1499 FILE *fplog, t_commrec *cr,
1500 int eIntegrator, int simulation_part,
1501 gmx_bool bExpanded, int elamstats,
1502 gmx_int64_t step, double t, t_state *state)
1512 char *fntemp; /* the temporary checkpoint file name */
1514 char timebuf[STRLEN];
1515 int nppnodes, npmenodes, flag_64bit;
1516 char buf[1024], suffix[5+STEPSTRSIZE], sbuf[STEPSTRSIZE];
1517 gmx_file_position_t *outputfiles;
1520 int flags_eks, flags_enh, flags_dfh, i;
1523 if (DOMAINDECOMP(cr))
1525 nppnodes = cr->dd->nnodes;
1526 npmenodes = cr->npmenodes;
1534 #ifndef GMX_NO_RENAME
1535 /* make the new temporary filename */
1536 snew(fntemp, strlen(fn)+5+STEPSTRSIZE);
1538 fntemp[strlen(fn) - strlen(ftp2ext(fn2ftp(fn))) - 1] = '\0';
1539 sprintf(suffix, "_%s%s", "step", gmx_step_str(step, sbuf));
1540 strcat(fntemp, suffix);
1541 strcat(fntemp, fn+strlen(fn) - strlen(ftp2ext(fn2ftp(fn))) - 1);
1543 /* if we can't rename, we just overwrite the cpt file.
1544 * dangerous if interrupted.
1546 snew(fntemp, strlen(fn));
1550 gmx_ctime_r(&now, timebuf, STRLEN);
1554 fprintf(fplog, "Writing checkpoint, step %s at %s\n\n",
1555 gmx_step_str(step, buf), timebuf);
1558 /* Get offsets for open files */
1559 gmx_fio_get_output_file_positions(&outputfiles, &noutputfiles);
1561 fp = gmx_fio_open(fntemp, "w");
1563 if (state->ekinstate.bUpToDate)
1566 ((1<<eeksEKIN_N) | (1<<eeksEKINH) | (1<<eeksEKINF) |
1567 (1<<eeksEKINO) | (1<<eeksEKINSCALEF) | (1<<eeksEKINSCALEH) |
1568 (1<<eeksVSCALE) | (1<<eeksDEKINDL) | (1<<eeksMVCOS));
1576 if (state->enerhist.nsum > 0 || state->enerhist.nsum_sim > 0)
1578 flags_enh |= (1<<eenhENERGY_N);
1579 if (state->enerhist.nsum > 0)
1581 flags_enh |= ((1<<eenhENERGY_AVER) | (1<<eenhENERGY_SUM) |
1582 (1<<eenhENERGY_NSTEPS) | (1<<eenhENERGY_NSUM));
1584 if (state->enerhist.nsum_sim > 0)
1586 flags_enh |= ((1<<eenhENERGY_SUM_SIM) | (1<<eenhENERGY_NSTEPS_SIM) |
1587 (1<<eenhENERGY_NSUM_SIM));
1589 if (state->enerhist.dht)
1591 flags_enh |= ( (1<< eenhENERGY_DELTA_H_NN) |
1592 (1<< eenhENERGY_DELTA_H_LIST) |
1593 (1<< eenhENERGY_DELTA_H_STARTTIME) |
1594 (1<< eenhENERGY_DELTA_H_STARTLAMBDA) );
1600 flags_dfh = ((1<<edfhBEQUIL) | (1<<edfhNATLAMBDA) | (1<<edfhSUMWEIGHTS) | (1<<edfhSUMDG) |
1601 (1<<edfhTIJ) | (1<<edfhTIJEMP));
1604 flags_dfh |= ((1<<edfhWLDELTA) | (1<<edfhWLHISTO));
1606 if ((elamstats == elamstatsMINVAR) || (elamstats == elamstatsBARKER) || (elamstats == elamstatsMETROPOLIS))
1608 flags_dfh |= ((1<<edfhACCUMP) | (1<<edfhACCUMM) | (1<<edfhACCUMP2) | (1<<edfhACCUMM2)
1609 | (1<<edfhSUMMINVAR) | (1<<edfhSUMVAR));
1617 /* We can check many more things now (CPU, acceleration, etc), but
1618 * it is highly unlikely to have two separate builds with exactly
1619 * the same version, user, time, and build host!
1622 version = gmx_strdup(gmx_version());
1623 btime = gmx_strdup(BUILD_TIME);
1624 buser = gmx_strdup(BUILD_USER);
1625 bhost = gmx_strdup(BUILD_HOST);
1627 double_prec = GMX_CPT_BUILD_DP;
1628 fprog = gmx_strdup(Program());
1630 ftime = &(timebuf[0]);
1632 do_cpt_header(gmx_fio_getxdr(fp), FALSE, &file_version,
1633 &version, &btime, &buser, &bhost, &double_prec, &fprog, &ftime,
1634 &eIntegrator, &simulation_part, &step, &t, &nppnodes,
1635 DOMAINDECOMP(cr) ? cr->dd->nc : NULL, &npmenodes,
1636 &state->natoms, &state->ngtc, &state->nnhpres,
1637 &state->nhchainlength, &(state->dfhist.nlambda), &state->flags, &flags_eks, &flags_enh, &flags_dfh,
1638 &state->edsamstate.nED, &state->swapstate.eSwapCoords,
1647 if ((do_cpt_state(gmx_fio_getxdr(fp), FALSE, state->flags, state, NULL) < 0) ||
1648 (do_cpt_ekinstate(gmx_fio_getxdr(fp), flags_eks, &state->ekinstate, NULL) < 0) ||
1649 (do_cpt_enerhist(gmx_fio_getxdr(fp), FALSE, flags_enh, &state->enerhist, NULL) < 0) ||
1650 (do_cpt_df_hist(gmx_fio_getxdr(fp), flags_dfh, &state->dfhist, NULL) < 0) ||
1651 (do_cpt_EDstate(gmx_fio_getxdr(fp), FALSE, &state->edsamstate, NULL) < 0) ||
1652 (do_cpt_swapstate(gmx_fio_getxdr(fp), FALSE, &state->swapstate, NULL) < 0) ||
1653 (do_cpt_files(gmx_fio_getxdr(fp), FALSE, &outputfiles, &noutputfiles, NULL,
1656 gmx_file("Cannot read/write checkpoint; corrupt file, or maybe you are out of disk space?");
1659 do_cpt_footer(gmx_fio_getxdr(fp), file_version);
1661 /* we really, REALLY, want to make sure to physically write the checkpoint,
1662 and all the files it depends on, out to disk. Because we've
1663 opened the checkpoint with gmx_fio_open(), it's in our list
1665 ret = gmx_fio_all_output_fsync();
1671 "Cannot fsync '%s'; maybe you are out of disk space?",
1672 gmx_fio_getname(ret));
1674 if (getenv(GMX_IGNORE_FSYNC_FAILURE_ENV) == NULL)
1684 if (gmx_fio_close(fp) != 0)
1686 gmx_file("Cannot read/write checkpoint; corrupt file, or maybe you are out of disk space?");
1689 /* we don't move the checkpoint if the user specified they didn't want it,
1690 or if the fsyncs failed */
1691 #ifndef GMX_NO_RENAME
1692 if (!bNumberAndKeep && !ret)
1696 /* Rename the previous checkpoint file */
1698 buf[strlen(fn) - strlen(ftp2ext(fn2ftp(fn))) - 1] = '\0';
1699 strcat(buf, "_prev");
1700 strcat(buf, fn+strlen(fn) - strlen(ftp2ext(fn2ftp(fn))) - 1);
1702 /* we copy here so that if something goes wrong between now and
1703 * the rename below, there's always a state.cpt.
1704 * If renames are atomic (such as in POSIX systems),
1705 * this copying should be unneccesary.
1707 gmx_file_copy(fn, buf, FALSE);
1708 /* We don't really care if this fails:
1709 * there's already a new checkpoint.
1712 gmx_file_rename(fn, buf);
1715 if (gmx_file_rename(fntemp, fn) != 0)
1717 gmx_file("Cannot rename checkpoint file; maybe you are out of disk space?");
1720 #endif /* GMX_NO_RENAME */
1726 /*code for alternate checkpointing scheme. moved from top of loop over
1728 fcRequestCheckPoint();
1729 if (fcCheckPointParallel( cr->nodeid, NULL, 0) == 0)
1731 gmx_fatal( 3, __FILE__, __LINE__, "Checkpoint error on step %d\n", step );
1733 #endif /* end GMX_FAHCORE block */
1736 static void print_flag_mismatch(FILE *fplog, int sflags, int fflags)
1740 fprintf(fplog, "\nState entry mismatch between the simulation and the checkpoint file\n");
1741 fprintf(fplog, "Entries which are not present in the checkpoint file will not be updated\n");
1742 fprintf(fplog, " %24s %11s %11s\n", "", "simulation", "checkpoint");
1743 for (i = 0; i < estNR; i++)
1745 if ((sflags & (1<<i)) || (fflags & (1<<i)))
1747 fprintf(fplog, " %24s %11s %11s\n",
1749 (sflags & (1<<i)) ? " present " : "not present",
1750 (fflags & (1<<i)) ? " present " : "not present");
1755 static void check_int(FILE *fplog, const char *type, int p, int f, gmx_bool *mm)
1757 FILE *fp = fplog ? fplog : stderr;
1761 fprintf(fp, " %s mismatch,\n", type);
1762 fprintf(fp, " current program: %d\n", p);
1763 fprintf(fp, " checkpoint file: %d\n", f);
1769 static void check_string(FILE *fplog, const char *type, const char *p,
1770 const char *f, gmx_bool *mm)
1772 FILE *fp = fplog ? fplog : stderr;
1774 if (strcmp(p, f) != 0)
1776 fprintf(fp, " %s mismatch,\n", type);
1777 fprintf(fp, " current program: %s\n", p);
1778 fprintf(fp, " checkpoint file: %s\n", f);
1784 static void check_match(FILE *fplog,
1786 char *btime, char *buser, char *bhost, int double_prec,
1788 t_commrec *cr, int npp_f, int npme_f,
1789 ivec dd_nc, ivec dd_nc_f)
1796 check_string(fplog, "Version", gmx_version(), version, &mm);
1797 check_string(fplog, "Build time", BUILD_TIME, btime, &mm);
1798 check_string(fplog, "Build user", BUILD_USER, buser, &mm);
1799 check_string(fplog, "Build host", BUILD_HOST, bhost, &mm);
1800 check_int (fplog, "Double prec.", GMX_CPT_BUILD_DP, double_prec, &mm);
1801 check_string(fplog, "Program name", Program(), fprog, &mm);
1803 check_int (fplog, "#nodes", cr->nnodes, npp_f+npme_f, &mm);
1806 check_int (fplog, "#PME-nodes", cr->npmenodes, npme_f, &mm);
1809 if (cr->npmenodes >= 0)
1811 npp -= cr->npmenodes;
1815 check_int (fplog, "#DD-cells[x]", dd_nc[XX], dd_nc_f[XX], &mm);
1816 check_int (fplog, "#DD-cells[y]", dd_nc[YY], dd_nc_f[YY], &mm);
1817 check_int (fplog, "#DD-cells[z]", dd_nc[ZZ], dd_nc_f[ZZ], &mm);
1824 "Gromacs binary or parallel settings not identical to previous run.\n"
1825 "Continuation is exact, but is not guaranteed to be binary identical%s.\n\n",
1826 fplog ? ",\n see the log file for details" : "");
1831 "Gromacs binary or parallel settings not identical to previous run.\n"
1832 "Continuation is exact, but is not guaranteed to be binary identical.\n\n");
1837 static void read_checkpoint(const char *fn, FILE **pfplog,
1838 t_commrec *cr, ivec dd_nc,
1839 int eIntegrator, int *init_fep_state, gmx_int64_t *step, double *t,
1840 t_state *state, gmx_bool *bReadEkin,
1841 int *simulation_part,
1842 gmx_bool bAppendOutputFiles, gmx_bool bForceAppend)
1847 char *version, *btime, *buser, *bhost, *fprog, *ftime;
1849 char filename[STRLEN], buf[STEPSTRSIZE];
1850 int nppnodes, eIntegrator_f, nppnodes_f, npmenodes_f;
1852 int natoms, ngtc, nnhpres, nhchainlength, nlambda, fflags, flags_eks, flags_enh, flags_dfh;
1855 gmx_file_position_t *outputfiles;
1857 t_fileio *chksum_file;
1858 FILE * fplog = *pfplog;
1859 unsigned char digest[16];
1860 #if !defined __native_client__ && !defined GMX_NATIVE_WINDOWS
1861 struct flock fl; /* don't initialize here: the struct order is OS
1865 const char *int_warn =
1866 "WARNING: The checkpoint file was generated with integrator %s,\n"
1867 " while the simulation uses integrator %s\n\n";
1869 #if !defined __native_client__ && !defined GMX_NATIVE_WINDOWS
1870 fl.l_type = F_WRLCK;
1871 fl.l_whence = SEEK_SET;
1877 fp = gmx_fio_open(fn, "r");
1878 do_cpt_header(gmx_fio_getxdr(fp), TRUE, &file_version,
1879 &version, &btime, &buser, &bhost, &double_prec, &fprog, &ftime,
1880 &eIntegrator_f, simulation_part, step, t,
1881 &nppnodes_f, dd_nc_f, &npmenodes_f,
1882 &natoms, &ngtc, &nnhpres, &nhchainlength, &nlambda,
1883 &fflags, &flags_eks, &flags_enh, &flags_dfh,
1884 &state->edsamstate.nED, &state->swapstate.eSwapCoords, NULL);
1886 if (bAppendOutputFiles &&
1887 file_version >= 13 && double_prec != GMX_CPT_BUILD_DP)
1889 gmx_fatal(FARGS, "Output file appending requested, but the code and checkpoint file precision (single/double) don't match");
1892 if (cr == NULL || MASTER(cr))
1894 fprintf(stderr, "\nReading checkpoint file %s generated: %s\n\n",
1898 /* This will not be written if we do appending, since fplog is still NULL then */
1901 fprintf(fplog, "\n");
1902 fprintf(fplog, "Reading checkpoint file %s\n", fn);
1903 fprintf(fplog, " file generated by: %s\n", fprog);
1904 fprintf(fplog, " file generated at: %s\n", ftime);
1905 fprintf(fplog, " GROMACS build time: %s\n", btime);
1906 fprintf(fplog, " GROMACS build user: %s\n", buser);
1907 fprintf(fplog, " GROMACS build host: %s\n", bhost);
1908 fprintf(fplog, " GROMACS double prec.: %d\n", double_prec);
1909 fprintf(fplog, " simulation part #: %d\n", *simulation_part);
1910 fprintf(fplog, " step: %s\n", gmx_step_str(*step, buf));
1911 fprintf(fplog, " time: %f\n", *t);
1912 fprintf(fplog, "\n");
1915 if (natoms != state->natoms)
1917 gmx_fatal(FARGS, "Checkpoint file is for a system of %d atoms, while the current system consists of %d atoms", natoms, state->natoms);
1919 if (ngtc != state->ngtc)
1921 gmx_fatal(FARGS, "Checkpoint file is for a system of %d T-coupling groups, while the current system consists of %d T-coupling groups", ngtc, state->ngtc);
1923 if (nnhpres != state->nnhpres)
1925 gmx_fatal(FARGS, "Checkpoint file is for a system of %d NH-pressure-coupling variables, while the current system consists of %d NH-pressure-coupling variables", nnhpres, state->nnhpres);
1928 if (nlambda != state->dfhist.nlambda)
1930 gmx_fatal(FARGS, "Checkpoint file is for a system with %d lambda states, while the current system consists of %d lambda states", nlambda, state->dfhist.nlambda);
1933 init_gtc_state(state, state->ngtc, state->nnhpres, nhchainlength); /* need to keep this here to keep the tpr format working */
1934 /* write over whatever was read; we use the number of Nose-Hoover chains from the checkpoint */
1936 if (eIntegrator_f != eIntegrator)
1940 fprintf(stderr, int_warn, EI(eIntegrator_f), EI(eIntegrator));
1942 if (bAppendOutputFiles)
1945 "Output file appending requested, but input/checkpoint integrators do not match.\n"
1946 "Stopping the run to prevent you from ruining all your data...\n"
1947 "If you _really_ know what you are doing, try with the -noappend option.\n");
1951 fprintf(fplog, int_warn, EI(eIntegrator_f), EI(eIntegrator));
1960 else if (cr->nnodes == nppnodes_f + npmenodes_f)
1962 if (cr->npmenodes < 0)
1964 cr->npmenodes = npmenodes_f;
1966 nppnodes = cr->nnodes - cr->npmenodes;
1967 if (nppnodes == nppnodes_f)
1969 for (d = 0; d < DIM; d++)
1973 dd_nc[d] = dd_nc_f[d];
1980 /* The number of PP nodes has not been set yet */
1984 if (fflags != state->flags)
1989 if (bAppendOutputFiles)
1992 "Output file appending requested, but input and checkpoint states are not identical.\n"
1993 "Stopping the run to prevent you from ruining all your data...\n"
1994 "You can try with the -noappend option, and get more info in the log file.\n");
1997 if (getenv("GMX_ALLOW_CPT_MISMATCH") == NULL)
1999 gmx_fatal(FARGS, "You seem to have switched ensemble, integrator, T and/or P-coupling algorithm between the cpt and tpr file. The recommended way of doing this is passing the cpt file to grompp (with option -t) instead of to mdrun. If you know what you are doing, you can override this error by setting the env.var. GMX_ALLOW_CPT_MISMATCH");
2004 "WARNING: The checkpoint state entries do not match the simulation,\n"
2005 " see the log file for details\n\n");
2011 print_flag_mismatch(fplog, state->flags, fflags);
2018 check_match(fplog, version, btime, buser, bhost, double_prec, fprog,
2019 cr, nppnodes_f, npmenodes_f, dd_nc, dd_nc_f);
2022 ret = do_cpt_state(gmx_fio_getxdr(fp), TRUE, fflags, state, NULL);
2023 *init_fep_state = state->fep_state; /* there should be a better way to do this than setting it here.
2024 Investigate for 5.0. */
2029 ret = do_cpt_ekinstate(gmx_fio_getxdr(fp), flags_eks, &state->ekinstate, NULL);
2034 *bReadEkin = ((flags_eks & (1<<eeksEKINH)) || (flags_eks & (1<<eeksEKINF)) || (flags_eks & (1<<eeksEKINO)) ||
2035 ((flags_eks & (1<<eeksEKINSCALEF)) | (flags_eks & (1<<eeksEKINSCALEH)) | (flags_eks & (1<<eeksVSCALE))));
2037 ret = do_cpt_enerhist(gmx_fio_getxdr(fp), TRUE,
2038 flags_enh, &state->enerhist, NULL);
2044 if (file_version < 6)
2046 const char *warn = "Reading checkpoint file in old format, assuming that the run that generated this file started at step 0, if this is not the case the averages stored in the energy file will be incorrect.";
2048 fprintf(stderr, "\nWARNING: %s\n\n", warn);
2051 fprintf(fplog, "\nWARNING: %s\n\n", warn);
2053 state->enerhist.nsum = *step;
2054 state->enerhist.nsum_sim = *step;
2057 ret = do_cpt_df_hist(gmx_fio_getxdr(fp), flags_dfh, &state->dfhist, NULL);
2063 ret = do_cpt_swapstate(gmx_fio_getxdr(fp), TRUE, &state->swapstate, NULL);
2069 ret = do_cpt_EDstate(gmx_fio_getxdr(fp), TRUE, &state->edsamstate, NULL);
2075 ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE, &outputfiles, &nfiles, NULL, file_version);
2081 ret = do_cpt_footer(gmx_fio_getxdr(fp), file_version);
2086 if (gmx_fio_close(fp) != 0)
2088 gmx_file("Cannot read/write checkpoint; corrupt file, or maybe you are out of disk space?");
2097 /* If the user wants to append to output files,
2098 * we use the file pointer positions of the output files stored
2099 * in the checkpoint file and truncate the files such that any frames
2100 * written after the checkpoint time are removed.
2101 * All files are md5sum checked such that we can be sure that
2102 * we do not truncate other (maybe imprortant) files.
2104 if (bAppendOutputFiles)
2106 if (fn2ftp(outputfiles[0].filename) != efLOG)
2108 /* make sure first file is log file so that it is OK to use it for
2111 gmx_fatal(FARGS, "The first output file should always be the log "
2112 "file but instead is: %s. Cannot do appending because of this condition.", outputfiles[0].filename);
2114 for (i = 0; i < nfiles; i++)
2116 if (outputfiles[i].offset < 0)
2118 gmx_fatal(FARGS, "The original run wrote a file called '%s' which "
2119 "is larger than 2 GB, but mdrun did not support large file"
2120 " offsets. Can not append. Run mdrun with -noappend",
2121 outputfiles[i].filename);
2124 chksum_file = gmx_fio_open(outputfiles[i].filename, "a");
2127 chksum_file = gmx_fio_open(outputfiles[i].filename, "r+");
2132 /* Note that there are systems where the lock operation
2133 * will succeed, but a second process can also lock the file.
2134 * We should probably try to detect this.
2136 #if defined __native_client__
2140 #elif defined GMX_NATIVE_WINDOWS
2141 if (_locking(fileno(gmx_fio_getfp(chksum_file)), _LK_NBLCK, LONG_MAX) == -1)
2143 if (fcntl(fileno(gmx_fio_getfp(chksum_file)), F_SETLK, &fl) == -1)
2146 if (errno == ENOSYS)
2150 gmx_fatal(FARGS, "File locking is not supported on this system. Use -noappend or specify -append explicitly to append anyhow.");
2154 fprintf(stderr, "\nNOTE: File locking is not supported on this system, will not lock %s\n\n", outputfiles[i].filename);
2157 fprintf(fplog, "\nNOTE: File locking not supported on this system, will not lock %s\n\n", outputfiles[i].filename);
2161 else if (errno == EACCES || errno == EAGAIN)
2163 gmx_fatal(FARGS, "Failed to lock: %s. Already running "
2164 "simulation?", outputfiles[i].filename);
2168 gmx_fatal(FARGS, "Failed to lock: %s. %s.",
2169 outputfiles[i].filename, strerror(errno));
2174 /* compute md5 chksum */
2175 if (outputfiles[i].chksum_size != -1)
2177 if (gmx_fio_get_file_md5(chksum_file, outputfiles[i].offset,
2178 digest) != outputfiles[i].chksum_size) /*at the end of the call the file position is at the end of the file*/
2180 gmx_fatal(FARGS, "Can't read %d bytes of '%s' to compute checksum. The file has been replaced or its contents have been modified. Cannot do appending because of this condition.",
2181 outputfiles[i].chksum_size,
2182 outputfiles[i].filename);
2185 if (i == 0) /*log file needs to be seeked in case we need to truncate (other files are truncated below)*/
2187 if (gmx_fio_seek(chksum_file, outputfiles[i].offset))
2189 gmx_fatal(FARGS, "Seek error! Failed to truncate log-file: %s.", strerror(errno));
2194 if (i == 0) /*open log file here - so that lock is never lifted
2195 after chksum is calculated */
2197 *pfplog = gmx_fio_getfp(chksum_file);
2201 gmx_fio_close(chksum_file);
2204 /* compare md5 chksum */
2205 if (outputfiles[i].chksum_size != -1 &&
2206 memcmp(digest, outputfiles[i].chksum, 16) != 0)
2210 fprintf(debug, "chksum for %s: ", outputfiles[i].filename);
2211 for (j = 0; j < 16; j++)
2213 fprintf(debug, "%02x", digest[j]);
2215 fprintf(debug, "\n");
2217 gmx_fatal(FARGS, "Checksum wrong for '%s'. The file has been replaced or its contents have been modified. Cannot do appending because of this condition.",
2218 outputfiles[i].filename);
2223 if (i != 0) /*log file is already seeked to correct position */
2225 #ifdef GMX_NATIVE_WINDOWS
2226 rc = gmx_wintruncate(outputfiles[i].filename, outputfiles[i].offset);
2228 rc = truncate(outputfiles[i].filename, outputfiles[i].offset);
2232 gmx_fatal(FARGS, "Truncation of file %s failed. Cannot do appending because of this failure.", outputfiles[i].filename);
2242 void load_checkpoint(const char *fn, FILE **fplog,
2243 t_commrec *cr, ivec dd_nc,
2244 t_inputrec *ir, t_state *state,
2245 gmx_bool *bReadEkin,
2246 gmx_bool bAppend, gmx_bool bForceAppend)
2253 /* Read the state from the checkpoint file */
2254 read_checkpoint(fn, fplog,
2256 ir->eI, &(ir->fepvals->init_fep_state), &step, &t, state, bReadEkin,
2257 &ir->simulation_part, bAppend, bForceAppend);
2261 gmx_bcast(sizeof(cr->npmenodes), &cr->npmenodes, cr);
2262 gmx_bcast(DIM*sizeof(dd_nc[0]), dd_nc, cr);
2263 gmx_bcast(sizeof(step), &step, cr);
2264 gmx_bcast(sizeof(*bReadEkin), bReadEkin, cr);
2266 ir->bContinuation = TRUE;
2267 if (ir->nsteps >= 0)
2269 ir->nsteps += ir->init_step - step;
2271 ir->init_step = step;
2272 ir->simulation_part += 1;
2275 static void read_checkpoint_data(t_fileio *fp, int *simulation_part,
2276 gmx_int64_t *step, double *t, t_state *state,
2277 int *nfiles, gmx_file_position_t **outputfiles)
2280 char *version, *btime, *buser, *bhost, *fprog, *ftime;
2285 int flags_eks, flags_enh, flags_dfh;
2287 gmx_file_position_t *files_loc = NULL;
2290 do_cpt_header(gmx_fio_getxdr(fp), TRUE, &file_version,
2291 &version, &btime, &buser, &bhost, &double_prec, &fprog, &ftime,
2292 &eIntegrator, simulation_part, step, t, &nppnodes, dd_nc, &npme,
2293 &state->natoms, &state->ngtc, &state->nnhpres, &state->nhchainlength,
2294 &(state->dfhist.nlambda), &state->flags, &flags_eks, &flags_enh, &flags_dfh,
2295 &state->edsamstate.nED, &state->swapstate.eSwapCoords, NULL);
2297 do_cpt_state(gmx_fio_getxdr(fp), TRUE, state->flags, state, NULL);
2302 ret = do_cpt_ekinstate(gmx_fio_getxdr(fp), flags_eks, &state->ekinstate, NULL);
2307 ret = do_cpt_enerhist(gmx_fio_getxdr(fp), TRUE,
2308 flags_enh, &state->enerhist, NULL);
2313 ret = do_cpt_df_hist(gmx_fio_getxdr(fp), flags_dfh, &state->dfhist, NULL);
2319 ret = do_cpt_EDstate(gmx_fio_getxdr(fp), TRUE, &state->edsamstate, NULL);
2325 ret = do_cpt_swapstate(gmx_fio_getxdr(fp), TRUE, &state->swapstate, NULL);
2331 ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE,
2332 outputfiles != NULL ? outputfiles : &files_loc,
2333 outputfiles != NULL ? nfiles : &nfiles_loc,
2334 NULL, file_version);
2335 if (files_loc != NULL)
2345 ret = do_cpt_footer(gmx_fio_getxdr(fp), file_version);
2359 read_checkpoint_state(const char *fn, int *simulation_part,
2360 gmx_int64_t *step, double *t, t_state *state)
2364 fp = gmx_fio_open(fn, "r");
2365 read_checkpoint_data(fp, simulation_part, step, t, state, NULL, NULL);
2366 if (gmx_fio_close(fp) != 0)
2368 gmx_file("Cannot read/write checkpoint; corrupt file, or maybe you are out of disk space?");
2372 void read_checkpoint_trxframe(t_fileio *fp, t_trxframe *fr)
2374 /* This next line is nasty because the sub-structures of t_state
2375 * cannot be assumed to be zeroed (or even initialized in ways the
2376 * rest of the code might assume). Using snew would be better, but
2377 * this will all go away for 5.0. */
2379 int simulation_part;
2383 init_state(&state, 0, 0, 0, 0, 0);
2385 read_checkpoint_data(fp, &simulation_part, &step, &t, &state, NULL, NULL);
2387 fr->natoms = state.natoms;
2390 fr->step = gmx_int64_to_int(step,
2391 "conversion of checkpoint to trajectory");
2395 fr->lambda = state.lambda[efptFEP];
2396 fr->fep_state = state.fep_state;
2398 fr->bX = (state.flags & (1<<estX));
2404 fr->bV = (state.flags & (1<<estV));
2411 fr->bBox = (state.flags & (1<<estBOX));
2414 copy_mat(state.box, fr->box);
2419 void list_checkpoint(const char *fn, FILE *out)
2423 char *version, *btime, *buser, *bhost, *fprog, *ftime;
2425 int eIntegrator, simulation_part, nppnodes, npme;
2430 int flags_eks, flags_enh, flags_dfh;
2434 gmx_file_position_t *outputfiles;
2437 init_state(&state, -1, -1, -1, -1, 0);
2439 fp = gmx_fio_open(fn, "r");
2440 do_cpt_header(gmx_fio_getxdr(fp), TRUE, &file_version,
2441 &version, &btime, &buser, &bhost, &double_prec, &fprog, &ftime,
2442 &eIntegrator, &simulation_part, &step, &t, &nppnodes, dd_nc, &npme,
2443 &state.natoms, &state.ngtc, &state.nnhpres, &state.nhchainlength,
2444 &(state.dfhist.nlambda), &state.flags,
2445 &flags_eks, &flags_enh, &flags_dfh, &state.edsamstate.nED,
2446 &state.swapstate.eSwapCoords, out);
2447 ret = do_cpt_state(gmx_fio_getxdr(fp), TRUE, state.flags, &state, out);
2452 ret = do_cpt_ekinstate(gmx_fio_getxdr(fp), flags_eks, &state.ekinstate, out);
2457 ret = do_cpt_enerhist(gmx_fio_getxdr(fp), TRUE,
2458 flags_enh, &state.enerhist, out);
2462 ret = do_cpt_df_hist(gmx_fio_getxdr(fp),
2463 flags_dfh, &state.dfhist, out);
2468 ret = do_cpt_EDstate(gmx_fio_getxdr(fp), TRUE, &state.edsamstate, out);
2473 ret = do_cpt_swapstate(gmx_fio_getxdr(fp), TRUE, &state.swapstate, out);
2478 do_cpt_files(gmx_fio_getxdr(fp), TRUE, &outputfiles, &nfiles, out, file_version);
2483 ret = do_cpt_footer(gmx_fio_getxdr(fp), file_version);
2490 if (gmx_fio_close(fp) != 0)
2492 gmx_file("Cannot read/write checkpoint; corrupt file, or maybe you are out of disk space?");
2499 static gmx_bool exist_output_file(const char *fnm_cp, int nfile, const t_filenm fnm[])
2503 /* Check if the output file name stored in the checkpoint file
2504 * is one of the output file names of mdrun.
2508 !(is_output(&fnm[i]) && strcmp(fnm_cp, fnm[i].fns[0]) == 0))
2513 return (i < nfile && gmx_fexist(fnm_cp));
2516 /* This routine cannot print tons of data, since it is called before the log file is opened. */
2517 gmx_bool read_checkpoint_simulation_part(const char *filename, int *simulation_part,
2518 gmx_int64_t *cpt_step, t_commrec *cr,
2519 gmx_bool bAppendReq,
2520 int nfile, const t_filenm fnm[],
2521 const char *part_suffix, gmx_bool *bAddPart)
2524 gmx_int64_t step = 0;
2526 /* This next line is nasty because the sub-structures of t_state
2527 * cannot be assumed to be zeroed (or even initialized in ways the
2528 * rest of the code might assume). Using snew would be better, but
2529 * this will all go away for 5.0. */
2532 gmx_file_position_t *outputfiles;
2535 char *fn, suf_up[STRLEN];
2541 if (!gmx_fexist(filename) || (!(fp = gmx_fio_open(filename, "r")) ))
2543 *simulation_part = 0;
2547 init_state(&state, 0, 0, 0, 0, 0);
2549 read_checkpoint_data(fp, simulation_part, &step, &t, &state,
2550 &nfiles, &outputfiles);
2551 if (gmx_fio_close(fp) != 0)
2553 gmx_file("Cannot read/write checkpoint; corrupt file, or maybe you are out of disk space?");
2560 for (f = 0; f < nfiles; f++)
2562 if (exist_output_file(outputfiles[f].filename, nfile, fnm))
2567 if (nexist == nfiles)
2569 bAppend = bAppendReq;
2571 else if (nexist > 0)
2574 "Output file appending has been requested,\n"
2575 "but some output files listed in the checkpoint file %s\n"
2576 "are not present or are named differently by the current program:\n",
2578 fprintf(stderr, "output files present:");
2579 for (f = 0; f < nfiles; f++)
2581 if (exist_output_file(outputfiles[f].filename,
2584 fprintf(stderr, " %s", outputfiles[f].filename);
2587 fprintf(stderr, "\n");
2588 fprintf(stderr, "output files not present or named differently:");
2589 for (f = 0; f < nfiles; f++)
2591 if (!exist_output_file(outputfiles[f].filename,
2594 fprintf(stderr, " %s", outputfiles[f].filename);
2597 fprintf(stderr, "\n");
2599 gmx_fatal(FARGS, "File appending requested, but only %d of the %d output files are present", nexist, nfiles);
2607 gmx_fatal(FARGS, "File appending requested, but no output file information is stored in the checkpoint file");
2609 fn = outputfiles[0].filename;
2610 if (strlen(fn) < 4 ||
2611 gmx_strcasecmp(fn+strlen(fn)-4, ftp2ext(efLOG)) == 0)
2613 gmx_fatal(FARGS, "File appending requested, but the log file is not the first file listed in the checkpoint file");
2615 /* Set bAddPart to whether the suffix string '.part' is present
2616 * in the log file name.
2618 strcpy(suf_up, part_suffix);
2620 *bAddPart = (strstr(fn, part_suffix) != NULL ||
2621 strstr(fn, suf_up) != NULL);
2629 gmx_bcast(sizeof(*simulation_part), simulation_part, cr);
2631 if (*simulation_part > 0 && bAppendReq)
2633 gmx_bcast(sizeof(bAppend), &bAppend, cr);
2634 gmx_bcast(sizeof(*bAddPart), bAddPart, cr);
2637 if (NULL != cpt_step)