/* The source code in this file should be thread-safe.
Please keep it that way. */
-#include "checkpoint.h"
+#include "gmxpre.h"
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gromacs/legacyheaders/checkpoint.h"
+
+#include "config.h"
#include <errno.h>
#include <stdlib.h>
#include <time.h>
#include <fcntl.h>
+
#ifdef HAVE_SYS_TIME_H
#include <sys/time.h>
#endif
-
#ifdef HAVE_UNISTD_H
#include <unistd.h>
#endif
-
#ifdef GMX_NATIVE_WINDOWS
/* _chsize_s */
#include <io.h>
#include <sys/locking.h>
#endif
-#include "copyrite.h"
-#include "names.h"
-#include "typedefs.h"
-#include "types/commrec.h"
-#include "txtdump.h"
-#include "gromacs/math/vec.h"
-#include "network.h"
-
+#include "buildinfo.h"
#include "gromacs/fileio/filenm.h"
-#include "gromacs/utility/futil.h"
#include "gromacs/fileio/gmxfio.h"
-#include "gromacs/fileio/xdrf.h"
#include "gromacs/fileio/xdr_datatype.h"
+#include "gromacs/fileio/xdrf.h"
+#include "gromacs/legacyheaders/copyrite.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/vec.h"
#include "gromacs/utility/basenetwork.h"
#include "gromacs/utility/baseversion.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
#include "gromacs/utility/smalloc.h"
-#include "buildinfo.h"
-
#ifdef GMX_FAHCORE
#include "corewrap.h"
#endif
return -1;
}
+#ifdef _MSC_VER
return _chsize_s( fileno(fp), size);
+#else
+ return _chsize( fileno(fp), size);
+#endif
#endif
}
#endif
*step = idum;
}
do_cpt_double_err(xd, "t", t, list);
- do_cpt_int_err(xd, "#PP-nodes", nnodes, list);
+ do_cpt_int_err(xd, "#PP-ranks", nnodes, list);
idum = 1;
do_cpt_int_err(xd, "dd_nc[x]", dd_nc ? &(dd_nc[0]) : &idum, list);
do_cpt_int_err(xd, "dd_nc[y]", dd_nc ? &(dd_nc[1]) : &idum, list);
do_cpt_int_err(xd, "dd_nc[z]", dd_nc ? &(dd_nc[2]) : &idum, list);
- do_cpt_int_err(xd, "#PME-only nodes", npme, list);
+ do_cpt_int_err(xd, "#PME-only ranks", npme, list);
do_cpt_int_err(xd, "state flags", flags_state, list);
if (*file_version >= 4)
{
ivec dd_nc, ivec dd_nc_f)
{
int npp;
- gmx_bool mm;
-
- mm = FALSE;
+ gmx_bool mm = FALSE;
+ gmx_bool patchlevel_differs = FALSE;
+ gmx_bool version_differs = FALSE;
check_string(fplog, "Version", gmx_version(), version, &mm);
+ patchlevel_differs = mm;
+
+ if (patchlevel_differs)
+ {
+ /* Gromacs should be able to continue from checkpoints between
+ * different patch level versions, but we do not guarantee
+ * compatibility between different major/minor versions - check this.
+ */
+ int gmx_major, gmx_minor;
+ int cpt_major, cpt_minor;
+ sscanf(gmx_version(), "VERSION %5d.%5d", &gmx_major, &gmx_minor);
+ sscanf(version, "VERSION %5d.%5d", &cpt_major, &cpt_minor);
+ version_differs = (gmx_major != cpt_major || gmx_minor != cpt_minor);
+ }
+
check_string(fplog, "Build time", BUILD_TIME, btime, &mm);
check_string(fplog, "Build user", BUILD_USER, buser, &mm);
check_string(fplog, "Build host", BUILD_HOST, bhost, &mm);
check_int (fplog, "Double prec.", GMX_CPT_BUILD_DP, double_prec, &mm);
check_string(fplog, "Program name", Program(), fprog, &mm);
- check_int (fplog, "#nodes", cr->nnodes, npp_f+npme_f, &mm);
+ check_int (fplog, "#ranks", cr->nnodes, npp_f+npme_f, &mm);
if (cr->nnodes > 1)
{
- check_int (fplog, "#PME-nodes", cr->npmenodes, npme_f, &mm);
+ check_int (fplog, "#PME-ranks", cr->npmenodes, npme_f, &mm);
npp = cr->nnodes;
if (cr->npmenodes >= 0)
if (mm)
{
- fprintf(stderr,
- "Gromacs binary or parallel settings not identical to previous run.\n"
- "Continuation is exact, but is not guaranteed to be binary identical%s.\n\n",
- fplog ? ",\n see the log file for details" : "");
+ const char msg_version_difference[] =
+ "The current Gromacs major & minor version are not identical to those that\n"
+ "generated the checkpoint file. In principle Gromacs does not support\n"
+ "continuation from checkpoints between different versions, so we advise\n"
+ "against this. If you still want to try your luck we recommend that you use\n"
+ "the -noappend flag to keep your output files from the two versions separate.\n"
+ "This might also work around errors where the output fields in the energy\n"
+ "file have changed between the different major & minor versions.\n";
- if (fplog)
+ const char msg_mismatch_notice[] =
+ "Gromacs patchlevel, binary or parallel settings differ from previous run.\n"
+ "Continuation is exact, but not guaranteed to be binary identical.\n";
+
+ const char msg_logdetails[] =
+ "See the log file for details.\n";
+
+ if (version_differs)
{
- fprintf(fplog,
- "Gromacs binary or parallel settings not identical to previous run.\n"
- "Continuation is exact, but is not guaranteed to be binary identical.\n\n");
+ fprintf(stderr, "%s%s\n", msg_version_difference, fplog ? msg_logdetails : "");
+
+ if (fplog)
+ {
+ fprintf(fplog, "%s\n", msg_version_difference);
+ }
+ }
+ else
+ {
+ /* Major & minor versions match at least, but something is different. */
+ fprintf(stderr, "%s%s\n", msg_mismatch_notice, fplog ? msg_logdetails : "");
+ if (fplog)
+ {
+ fprintf(fplog, "%s\n", msg_mismatch_notice);
+ }
}
}
}
}
fprintf(stderr, "\n");
- gmx_fatal(FARGS, "File appending requested, but only %d of the %d output files are present", nexist, nfiles);
+ gmx_fatal(FARGS, "File appending requested, but %d of the %d output files are not present or are named differently", nfiles-nexist, nfiles);
}
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff