#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
+#include "gmx_header_config.h"
#include <string.h>
#include <time.h>
#endif
-#if ((defined WIN32 || defined _WIN32 || defined WIN64 || defined _WIN64) && !defined __CYGWIN__ && !defined __CYGWIN32__)
+#ifdef GMX_NATIVE_WINDOWS
/* _chsize_s */
#include <io.h>
#include <sys/locking.h>
#define CPT_MAGIC1 171817
#define CPT_MAGIC2 171819
+#ifdef GMX_DOUBLE
+#define GMX_CPT_BUILD_DP 1
+#else
+#define GMX_CPT_BUILD_DP 0
+#endif
+
/* cpt_version should normally only be changed
* when the header of footer format changes.
* The state data format itself is backward and forward compatible.
* But old code can not read a new entry that is present in the file
* (but can read a new format when new entries are not present).
*/
-static const int cpt_version = 12;
+static const int cpt_version = 13;
const char *est_names[estNR]=
-#if ((defined WIN32 || defined _WIN32 || defined WIN64 || defined _WIN64) && !defined __CYGWIN__ && !defined __CYGWIN32__)
+#ifdef GMX_NATIVE_WINDOWS
static int
gmx_wintruncate(const char *filename, __int64 size)
{
static void do_cpt_header(XDR *xd,gmx_bool bRead,int *file_version,
char **version,char **btime,char **buser,char **bmach,
+ int *double_prec,
char **fprog,char **ftime,
int *eIntegrator,int *simulation_part,
gmx_large_int_t *step,double *t,
{
gmx_fatal(FARGS,"Attempting to read a checkpoint file of version %d with code of version %d\n",*file_version,cpt_version);
}
+ if (*file_version >= 13)
+ {
+ do_cpt_int_err(xd,"GROMACS double precision",double_prec,list);
+ }
+ else
+ {
+ *double_prec = -1;
+ }
if (*file_version >= 12)
{
do_cpt_string_err(xd,bRead,"generating host" ,&fhost,list);
char *btime;
char *buser;
char *bmach;
+ int double_prec;
char *fprog;
char *fntemp; /* the temporary checkpoint file name */
time_t now;
btime = gmx_strdup(BUILD_TIME);
buser = gmx_strdup(BUILD_USER);
bmach = gmx_strdup(BUILD_MACHINE);
+ double_prec = GMX_CPT_BUILD_DP;
fprog = gmx_strdup(Program());
ftime = &(timebuf[0]);
do_cpt_header(gmx_fio_getxdr(fp),FALSE,&file_version,
- &version,&btime,&buser,&bmach,&fprog,&ftime,
+ &version,&btime,&buser,&bmach,&double_prec,&fprog,&ftime,
&eIntegrator,&simulation_part,&step,&t,&nppnodes,
DOMAINDECOMP(cr) ? cr->dd->nc : NULL,&npmenodes,
&state->natoms,&state->ngtc,&state->nnhpres,
static void check_match(FILE *fplog,
char *version,
- char *btime,char *buser,char *bmach,char *fprog,
+ char *btime,char *buser,char *bmach,int double_prec,
+ char *fprog,
t_commrec *cr,gmx_bool bPartDecomp,int npp_f,int npme_f,
ivec dd_nc,ivec dd_nc_f)
{
check_string(fplog,"Build time" ,BUILD_TIME ,btime ,&mm);
check_string(fplog,"Build user" ,BUILD_USER ,buser ,&mm);
check_string(fplog,"Build machine",BUILD_MACHINE,bmach ,&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);
int i,j,rc;
int file_version;
char *version,*btime,*buser,*bmach,*fprog,*ftime;
+ int double_prec;
char filename[STRLEN],buf[STEPSTRSIZE];
int nppnodes,eIntegrator_f,nppnodes_f,npmenodes_f;
ivec dd_nc_f;
t_fileio *chksum_file;
FILE* fplog = *pfplog;
unsigned char digest[16];
-#if !((defined WIN32 || defined _WIN32 || defined WIN64 || defined _WIN64) && !defined __CYGWIN__ && !defined __CYGWIN32__)
+#ifndef GMX_NATIVE_WINDOWS
struct flock fl; /* don't initialize here: the struct order is OS
dependent! */
#endif
" while the simulation uses %d SD or BD nodes,\n"
" continuation will be exact, except for the random state\n\n";
-#if !((defined WIN32 || defined _WIN32 || defined WIN64 || defined _WIN64) && !defined __CYGWIN__ && !defined __CYGWIN32__)
+#ifndef GMX_NATIVE_WINDOWS
fl.l_type=F_WRLCK;
fl.l_whence=SEEK_SET;
fl.l_start=0;
fp = gmx_fio_open(fn,"r");
do_cpt_header(gmx_fio_getxdr(fp),TRUE,&file_version,
- &version,&btime,&buser,&bmach,&fprog,&ftime,
+ &version,&btime,&buser,&bmach,&double_prec,&fprog,&ftime,
&eIntegrator_f,simulation_part,step,t,
&nppnodes_f,dd_nc_f,&npmenodes_f,
&natoms,&ngtc,&nnhpres,&nhchainlength,
&fflags,&flags_eks,&flags_enh,NULL);
+
+ if (bAppendOutputFiles &&
+ file_version >= 13 && double_prec != GMX_CPT_BUILD_DP)
+ {
+ gmx_fatal(FARGS,"Output file appending requested, but the code and checkpoint file precision (single/double) don't match");
+ }
if (cr == NULL || MASTER(cr))
{
fprintf(fplog," GROMACS build time: %s\n",btime);
fprintf(fplog," GROMACS build user: %s\n",buser);
fprintf(fplog," GROMACS build machine: %s\n",bmach);
+ fprintf(fplog," GROMACS double prec.: %d\n",double_prec);
fprintf(fplog," simulation part #: %d\n",*simulation_part);
fprintf(fplog," step: %s\n",gmx_step_str(*step,buf));
fprintf(fplog," time: %f\n",*t);
}
if (MASTER(cr))
{
- check_match(fplog,version,btime,buser,bmach,fprog,
+ check_match(fplog,version,btime,buser,bmach,double_prec,fprog,
cr,bPartDecomp,nppnodes_f,npmenodes_f,dd_nc,dd_nc_f);
}
}
cp_error();
}
*bReadEkin = ((flags_eks & (1<<eeksEKINH)) || (flags_eks & (1<<eeksEKINF)) || (flags_eks & (1<<eeksEKINO)) ||
- (flags_eks & (1<<eeksEKINSCALEF)) | (flags_eks & (1<<eeksEKINSCALEH)) | (flags_eks & (1<<eeksVSCALE)));
+ ((flags_eks & (1<<eeksEKINSCALEF)) | (flags_eks & (1<<eeksEKINSCALEH)) | (flags_eks & (1<<eeksVSCALE))));
ret = do_cpt_enerhist(gmx_fio_getxdr(fp),TRUE,
flags_enh,&state->enerhist,NULL);
* will succeed, but a second process can also lock the file.
* We should probably try to detect this.
*/
-#if !((defined WIN32 || defined _WIN32 || defined WIN64 || defined _WIN64) && !defined __CYGWIN__ && !defined __CYGWIN32__)
+#ifndef GMX_NATIVE_WINDOWS
if (fcntl(fileno(gmx_fio_getfp(chksum_file)), F_SETLK, &fl)
==-1)
#else
if (i!=0) /*log file is already seeked to correct position */
{
-#if ((defined WIN32 || defined _WIN32 || defined WIN64 || defined _WIN64) && !defined __CYGWIN__ && !defined __CYGWIN32__)
+#ifdef GMX_NATIVE_WINDOWS
rc = gmx_wintruncate(outputfiles[i].filename,outputfiles[i].offset);
#else
rc = truncate(outputfiles[i].filename,outputfiles[i].offset);
{
int file_version;
char *version,*btime,*buser,*bmach,*fprog,*ftime;
+ int double_prec;
int eIntegrator;
int nppnodes,npme;
ivec dd_nc;
int ret;
do_cpt_header(gmx_fio_getxdr(fp),TRUE,&file_version,
- &version,&btime,&buser,&bmach,&fprog,&ftime,
+ &version,&btime,&buser,&bmach,&double_prec,&fprog,&ftime,
&eIntegrator,simulation_part,step,t,&nppnodes,dd_nc,&npme,
&state->natoms,&state->ngtc,&state->nnhpres,&state->nhchainlength,
&state->flags,&flags_eks,&flags_enh,NULL);
t_fileio *fp;
int file_version;
char *version,*btime,*buser,*bmach,*fprog,*ftime;
+ int double_prec;
int eIntegrator,simulation_part,nppnodes,npme;
gmx_large_int_t step;
double t;
fp = gmx_fio_open(fn,"r");
do_cpt_header(gmx_fio_getxdr(fp),TRUE,&file_version,
- &version,&btime,&buser,&bmach,&fprog,&ftime,
+ &version,&btime,&buser,&bmach,&double_prec,&fprog,&ftime,
&eIntegrator,&simulation_part,&step,&t,&nppnodes,dd_nc,&npme,
&state.natoms,&state.ngtc,&state.nnhpres,&state.nhchainlength,
&state.flags,&flags_eks,&flags_enh,out);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff