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add diskfree check to fix halt

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This commit is contained in:
Axel Kohlmeyer
2020-03-09 16:23:20 -04:00
parent 072ce8947b
commit 69a206f720
3 changed files with 118 additions and 45 deletions
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98
src/fix_halt.cpp
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@ -29,7 +29,7 @@
using namespace LAMMPS_NS;
using namespace FixConst;
enum{BONDMAX,TLIMIT,VARIABLE};
enum{BONDMAX,TLIMIT,DISKFREE,VARIABLE};
enum{LT,LE,GT,GE,EQ,NEQ,XOR};
enum{HARD,SOFT,CONTINUE};
enum{NOMSG,YESMSG};
@ -37,7 +37,7 @@ enum{NOMSG,YESMSG};
/* ---------------------------------------------------------------------- */
FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), idvar(NULL)
Fix(lmp, narg, arg), idvar(NULL), dlimit_path(NULL)
{
if (narg < 7) error->all(FLERR,"Illegal fix halt command");
nevery = force->inumeric(FLERR,arg[3]);
@ -46,37 +46,45 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) :
// comparison args
idvar = NULL;
int iarg = 4;
if (strcmp(arg[4],"tlimit") == 0) attribute = TLIMIT;
else if (strcmp(arg[4],"bondmax") == 0) attribute = BONDMAX;
else if (strncmp(arg[4],"v_",2) == 0) {
if (strcmp(arg[iarg],"tlimit") == 0) {
attribute = TLIMIT;
} else if (strcmp(arg[iarg],"diskfree") == 0) {
attribute = DISKFREE;
dlimit_path = new char[2];
strcpy(dlimit_path,".");
} else if (strcmp(arg[iarg],"bondmax") == 0) {
attribute = BONDMAX;
} else if (strncmp(arg[iarg],"v_",2) == 0) {
attribute = VARIABLE;
int n = strlen(arg[4]);
int n = strlen(arg[iarg]);
idvar = new char[n];
strcpy(idvar,&arg[4][2]);
strcpy(idvar,&arg[iarg][2]);
ivar = input->variable->find(idvar);
if (ivar < 0) error->all(FLERR,"Could not find fix halt variable name");
if (input->variable->equalstyle(ivar) == 0)
error->all(FLERR,"Fix halt variable is not equal-style variable");
} else error->all(FLERR,"Invalid fix halt attribute");
if (strcmp(arg[5],"<") == 0) operation = LT;
else if (strcmp(arg[5],"<=") == 0) operation = LE;
else if (strcmp(arg[5],">") == 0) operation = GT;
else if (strcmp(arg[5],">=") == 0) operation = GE;
else if (strcmp(arg[5],"==") == 0) operation = EQ;
else if (strcmp(arg[5],"!=") == 0) operation = NEQ;
else if (strcmp(arg[5],"|^") == 0) operation = XOR;
++iarg;
if (strcmp(arg[iarg],"<") == 0) operation = LT;
else if (strcmp(arg[iarg],"<=") == 0) operation = LE;
else if (strcmp(arg[iarg],">") == 0) operation = GT;
else if (strcmp(arg[iarg],">=") == 0) operation = GE;
else if (strcmp(arg[iarg],"==") == 0) operation = EQ;
else if (strcmp(arg[iarg],"!=") == 0) operation = NEQ;
else if (strcmp(arg[iarg],"|^") == 0) operation = XOR;
else error->all(FLERR,"Invalid fix halt operator");
value = force->numeric(FLERR,arg[6]);
++iarg;
value = force->numeric(FLERR,arg[iarg]);
// parse optional args
eflag = SOFT;
msgflag = YESMSG;
int iarg = 7;
++iarg;
while (iarg < narg) {
if (strcmp(arg[iarg],"error") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix halt command");
@ -91,6 +99,19 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg+1],"yes") == 0) msgflag = YESMSG;
else error->all(FLERR,"Illegal fix halt command");
iarg += 2;
} else if (strcmp(arg[iarg],"path") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix halt command");
++iarg;
int len = strlen(arg[iarg])+1;
delete[] dlimit_path;
dlimit_path = new char[len];
// strip off quotes, if present
if ( ((arg[iarg][0] == '"') || (arg[iarg][0] == '\''))
&& (arg[iarg][0] == arg[iarg][len-2]) ) {
strcpy(dlimit_path,&arg[iarg][1]);
dlimit_path[len-3] = '\0';
} else strcpy(dlimit_path,arg[iarg]);
++iarg;
} else error->all(FLERR,"Illegal fix halt command");
}
@ -109,6 +130,7 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) :
FixHalt::~FixHalt()
{
delete [] idvar;
delete [] dlimit_path;
}
/* ---------------------------------------------------------------------- */
@ -140,6 +162,13 @@ void FixHalt::init()
nextstep = (update->ntimestep/nevery)*nevery + nevery;
thisstep = -1;
tratio = 0.5;
// check if disk limit is supported
if (attribute == DISKFREE) {
if (diskfree() < 0.0)
error->all(FLERR,"Disk limit not supported by OS or illegal path");
}
}
/* ---------------------------------------------------------------------- */
@ -162,6 +191,8 @@ void FixHalt::end_of_step()
if (attribute == TLIMIT) {
if (update->ntimestep != nextstep) return;
attvalue = tlimit();
} else if (attribute == DISKFREE) {
attvalue = diskfree();
} else if (attribute == BONDMAX) {
attvalue = bondmax();
} else {
@ -194,8 +225,9 @@ void FixHalt::end_of_step()
// print message with ID of fix halt in case multiple instances
char str[128];
sprintf(str,"Fix halt %s condition met on step " BIGINT_FORMAT " with value %g",
id,update->ntimestep,attvalue);
sprintf(str,"Fix halt condition for fix-id %s met on step "
BIGINT_FORMAT " with value %g",
id, update->ntimestep, attvalue);
if (eflag == HARD) {
error->all(FLERR,str);
@ -270,3 +302,31 @@ double FixHalt::tlimit()
return cpu;
}
/* ----------------------------------------------------------------------
determine available disk space, if supported. Return -1 if not.
------------------------------------------------------------------------- */
#if defined(__linux)
#include <sys/statvfs.h>
#endif
double FixHalt::diskfree()
{
#if defined(__linux)
struct statvfs fs;
double disk_free = -1.0;
if (dlimit_path) {
disk_free = 1.0e100;
int rv = statvfs(dlimit_path,&fs);
if (rv == 0)
disk_free = fs.f_bavail*fs.f_bsize/1048576.0;
else
disk_free = -1.0;
MPI_Bcast(&disk_free,1,MPI_DOUBLE,0,world);
}
return disk_free;
#else
return -1.0;
#endif
}