ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
Download Patch File Download Diff File Expand all files Collapse all files

18
src/USER-MISC/fix_imd.cpp
View File

@ -444,11 +444,11 @@ FixIMD::FixIMD(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 4)
error->all("Illegal fix imd command");
error->all(FLERR,"Illegal fix imd command");
imd_port = atoi(arg[3]);
if (imd_port < 1024)
error->all("Illegal fix imd parameter: port < 1024");
error->all(FLERR,"Illegal fix imd parameter: port < 1024");
/* default values for optional flags */
unwrap_flag = 0;
@ -477,17 +477,17 @@ FixIMD::FixIMD(LAMMPS *lmp, int narg, char **arg) :
} else if (0 == strcmp(arg[argsdone], "trate")) {
imd_trate = atoi(arg[argsdone+1]);
} else {
error->all("Unknown fix imd parameter");
error->all(FLERR,"Unknown fix imd parameter");
}
++argsdone; ++argsdone;
}
/* sanity check on parameters */
if (imd_trate < 1)
error->all("Illegal fix imd parameter. trate < 1.");
error->all(FLERR,"Illegal fix imd parameter. trate < 1.");
bigint n = group->count(igroup);
if (n > MAXSMALLINT) error->all("Too many atoms for fix imd");
if (n > MAXSMALLINT) error->all(FLERR,"Too many atoms for fix imd");
num_coords = static_cast<int> (n);
MPI_Comm_rank(world,&me);
@ -522,7 +522,7 @@ FixIMD::FixIMD(LAMMPS *lmp, int narg, char **arg) :
}
MPI_Bcast(&imd_terminate, 1, MPI_INT, 0, world);
if (imd_terminate)
error->all("LAMMPS Terminated on error in IMD.");
error->all(FLERR,"LAMMPS Terminated on error in IMD.");
/* storage required to communicate a single coordinate or force. */
size_one = sizeof(struct commdata);
@ -702,7 +702,7 @@ void FixIMD::setup(int)
MPI_Bcast(&imd_inactive, 1, MPI_INT, 0, world);
MPI_Bcast(&imd_terminate, 1, MPI_INT, 0, world);
if (imd_terminate)
error->all("LAMMPS terminated on error in setting up IMD connection.");
error->all(FLERR,"LAMMPS terminated on error in setting up IMD connection.");
/* initialize and build hashtable. */
inthash_t *hashtable=new inthash_t;
@ -815,7 +815,7 @@ void FixIMD::post_force(int vflag)
MPI_Bcast(&imd_inactive, 1, MPI_INT, 0, world);
MPI_Bcast(&imd_terminate, 1, MPI_INT, 0, world);
if (imd_terminate)
error->all("LAMMPS terminated on error in setting up IMD connection.");
error->all(FLERR,"LAMMPS terminated on error in setting up IMD connection.");
if (imd_inactive)
return; /* IMD client has detached and not yet come back. do nothing. */
}
@ -951,7 +951,7 @@ void FixIMD::post_force(int vflag)
MPI_Bcast(&imd_forces, 1, MPI_INT, 0, world);
MPI_Bcast(&imd_terminate, 1, MPI_INT, 0, world);
if (imd_terminate)
error->all("LAMMPS terminated on IMD request.");
error->all(FLERR,"LAMMPS terminated on IMD request.");
if (imd_forces > 0) {
/* check if we need to readjust the forces comm buffer on the receiving nodes. */