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@12310 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-08-14 16:30:03 +00:00
parent 405a2fd487
commit 0f6eb0877e
59 changed files with 9668 additions and 304 deletions
Download Patch File Download Diff File Expand all files Collapse all files

97
src/input.cpp
View File

@ -1083,7 +1083,7 @@ void Input::angle_style()
if (narg < 1) error->all(FLERR,"Illegal angle_style command");
if (atom->avec->angles_allow == 0)
error->all(FLERR,"Angle_style command when no angles allowed");
force->create_angle(arg[0],lmp->suffix);
force->create_angle(arg[0],1);
if (force->angle) force->angle->settings(narg-1,&arg[1]);
}
@ -1101,7 +1101,7 @@ void Input::atom_style()
if (narg < 1) error->all(FLERR,"Illegal atom_style command");
if (domain->box_exist)
error->all(FLERR,"Atom_style command after simulation box is defined");
atom->create_avec(arg[0],narg-1,&arg[1],lmp->suffix);
atom->create_avec(arg[0],narg-1,&arg[1],1);
}
/* ---------------------------------------------------------------------- */
@ -1124,7 +1124,7 @@ void Input::bond_style()
if (narg < 1) error->all(FLERR,"Illegal bond_style command");
if (atom->avec->bonds_allow == 0)
error->all(FLERR,"Bond_style command when no bonds allowed");
force->create_bond(arg[0],lmp->suffix);
force->create_bond(arg[0],1);
if (force->bond) force->bond->settings(narg-1,&arg[1]);
}
@ -1175,7 +1175,7 @@ void Input::comm_style()
void Input::compute()
{
modify->add_compute(narg,arg,lmp->suffix);
modify->add_compute(narg,arg,1);
}
/* ---------------------------------------------------------------------- */
@ -1213,7 +1213,7 @@ void Input::dihedral_style()
if (narg < 1) error->all(FLERR,"Illegal dihedral_style command");
if (atom->avec->dihedrals_allow == 0)
error->all(FLERR,"Dihedral_style command when no dihedrals allowed");
force->create_dihedral(arg[0],lmp->suffix);
force->create_dihedral(arg[0],1);
if (force->dihedral) force->dihedral->settings(narg-1,&arg[1]);
}
@ -1253,7 +1253,7 @@ void Input::dump_modify()
void Input::fix()
{
modify->add_fix(narg,arg,lmp->suffix);
modify->add_fix(narg,arg,1);
}
/* ---------------------------------------------------------------------- */
@ -1290,7 +1290,7 @@ void Input::improper_style()
if (narg < 1) error->all(FLERR,"Illegal improper_style command");
if (atom->avec->impropers_allow == 0)
error->all(FLERR,"Improper_style command when no impropers allowed");
force->create_improper(arg[0],lmp->suffix);
force->create_improper(arg[0],1);
if (force->improper) force->improper->settings(narg-1,&arg[1]);
}
@ -1307,7 +1307,7 @@ void Input::kspace_modify()
void Input::kspace_style()
{
force->create_kspace(narg,arg,lmp->suffix);
force->create_kspace(narg,arg,1);
}
/* ---------------------------------------------------------------------- */
@ -1412,7 +1412,7 @@ void Input::package()
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "GPU";
for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i];
modify->add_fix(2+narg,fixarg,NULL);
modify->add_fix(2+narg,fixarg);
delete [] fixarg;
force->newton_pair = 0;
@ -1427,9 +1427,54 @@ void Input::package()
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "OMP";
for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i];
modify->add_fix(2+narg,fixarg,NULL);
modify->add_fix(2+narg,fixarg);
delete [] fixarg;
} else if (strcmp(arg[0],"intel") == 0) {
// add omp package for non-pair routines
/*
char **fixarg = new char*[2+narg];
fixarg[0] = (char *) "package_omp";
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "OMP";
int omp_narg = 3;
if (narg > 1) {
fixarg[3] = arg[1];
omp_narg++;
if (narg > 2)
for (int i = 2; i < narg; i++)
if (strcmp(arg[i],"mixed") == 0) {
fixarg[4] = arg[i];
omp_narg++;
}
}
modify->add_fix(omp_narg,fixarg);
// add intel package for neighbor and pair routines
*/
char **fixarg = new char*[2+narg];
fixarg[0] = (char *) "package_intel";
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "Intel";
for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i];
modify->add_fix(2+narg,fixarg);
delete [] fixarg;
/*
// if running with offload, set run_style to verlet/intel
#ifdef LMP_INTEL_OFFLOAD
#ifdef __INTEL_OFFLOAD
char *str;
str = (char *) "verlet/intel";
update->create_integrate(1,&str,0);
#endif
#endif
*/
} else error->all(FLERR,"Illegal package command");
}
@ -1461,11 +1506,27 @@ void Input::pair_modify()
void Input::pair_style()
{
if (narg < 1) error->all(FLERR,"Illegal pair_style command");
if (force->pair && strcmp(arg[0],force->pair_style) == 0) {
force->pair->settings(narg-1,&arg[1]);
return;
if (force->pair) {
int match = 0;
if (strcmp(arg[0],force->pair_style) == 0) match = 1;
if (!match && lmp->suffix_enable) {
char estyle[256];
if (lmp->suffix) {
sprintf(estyle,"%s/%s",arg[0],lmp->suffix);
if (strcmp(estyle,force->pair_style) == 0) match = 1;
}
if (lmp->suffix2) {
sprintf(estyle,"%s/%s",arg[0],lmp->suffix2);
if (strcmp(estyle,force->pair_style) == 0) match = 1;
}
}
if (match) {
force->pair->settings(narg-1,&arg[1]);
return;
}
}
force->create_pair(arg[0],lmp->suffix);
force->create_pair(arg[0],1);
if (force->pair) force->pair->settings(narg-1,&arg[1]);
}
@ -1514,7 +1575,7 @@ void Input::run_style()
{
if (domain->box_exist == 0)
error->all(FLERR,"Run_style command before simulation box is defined");
update->create_integrate(narg,arg,lmp->suffix);
update->create_integrate(narg,arg,1);
}
/* ---------------------------------------------------------------------- */
@ -1561,6 +1622,12 @@ void Input::suffix()
int n = strlen(arg[0]) + 1;
lmp->suffix = new char[n];
strcpy(lmp->suffix,arg[0]);
// set 2nd suffix = "omp" when suffix = "intel"
if (strcmp(lmp->suffix,"intel") == 0) {
delete [] lmp->suffix2;
lmp->suffix2 = new char[4];
strcpy(lmp->suffix2,"omp");
}
lmp->suffix_enable = 1;
}
}