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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11791 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-04-15 15:32:19 +00:00
parent 341095d522
commit 1ffcc7ff8b
3 changed files with 19 additions and 6 deletions
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6
src/USER-CUDA/Install.sh
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@ -153,8 +153,10 @@ action pair_tersoff_cuda.cpp pair_tersoff.cpp
action pair_tersoff_cuda.h pair_tersoff.cpp action pair_tersoff_cuda.h pair_tersoff.cpp
action pair_tersoff_zbl_cuda.cpp pair_tersoff_zbl.cpp action pair_tersoff_zbl_cuda.cpp pair_tersoff_zbl.cpp
action pair_tersoff_zbl_cuda.h pair_tersoff_zbl.cpp action pair_tersoff_zbl_cuda.h pair_tersoff_zbl.cpp
action pppm_cuda.cpp pppm.cpp action pppm_cuda.cpp
action pppm_cuda.h pppm.cpp action pppm_cuda.h
action pppm_old.cpp
action pppm_old.h
action verlet_cuda.cpp action verlet_cuda.cpp
action verlet_cuda.h action verlet_cuda.h

7
src/atom.cpp
View File

@ -297,6 +297,13 @@ void Atom::settings(Atom *old)
tag_enable = old->tag_enable; tag_enable = old->tag_enable;
map_user = old->map_user; map_user = old->map_user;
map_style = old->map_style; map_style = old->map_style;
sortfreq = old->sortfreq;
userbinsize = old->userbinsize;
if (old->firstgroupname) {
int n = strlen(old->firstgroupname) + 1;
firstgroupname = new char[n];
strcpy(firstgroupname,old->firstgroupname);
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

12
src/read_data.cpp
View File

@ -949,12 +949,13 @@ void ReadData::bonds(int firstpass)
for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]); for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]);
int maxall; int maxall;
MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world); MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
maxall += atom->extra_bond_per_atom;
if (me == 0) { if (me == 0) {
if (screen) fprintf(screen," %d = max bonds/atom\n",maxall); if (screen) fprintf(screen," %d = max bonds/atom\n",maxall);
if (logfile) fprintf(logfile," %d = max bonds/atom\n",maxall); if (logfile) fprintf(logfile," %d = max bonds/atom\n",maxall);
} }
atom->bond_per_atom = maxall + atom->extra_bond_per_atom; atom->bond_per_atom = maxall;
memory->destroy(count); memory->destroy(count);
return; return;
} }
@ -1023,12 +1024,13 @@ void ReadData::angles(int firstpass)
for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]); for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]);
int maxall; int maxall;
MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world); MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
maxall += atom->extra_angle_per_atom;
if (me == 0) { if (me == 0) {
if (screen) fprintf(screen," %d = max angles/atom\n",maxall); if (screen) fprintf(screen," %d = max angles/atom\n",maxall);
if (logfile) fprintf(logfile," %d = max angles/atom\n",maxall); if (logfile) fprintf(logfile," %d = max angles/atom\n",maxall);
} }
atom->angle_per_atom = maxall + atom->extra_angle_per_atom; atom->angle_per_atom = maxall;
memory->destroy(count); memory->destroy(count);
return; return;
} }
@ -1097,12 +1099,13 @@ void ReadData::dihedrals(int firstpass)
for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]); for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]);
int maxall; int maxall;
MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world); MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
maxall += atom->extra_dihedral_per_atom;
if (me == 0) { if (me == 0) {
if (screen) fprintf(screen," %d = max dihedrals/atom\n",maxall); if (screen) fprintf(screen," %d = max dihedrals/atom\n",maxall);
if (logfile) fprintf(logfile," %d = max dihedrals/atom\n",maxall); if (logfile) fprintf(logfile," %d = max dihedrals/atom\n",maxall);
} }
atom->dihedral_per_atom = maxall + atom->extra_dihedral_per_atom; atom->dihedral_per_atom = maxall;
memory->destroy(count); memory->destroy(count);
return; return;
} }
@ -1171,12 +1174,13 @@ void ReadData::impropers(int firstpass)
for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]); for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]);
int maxall; int maxall;
MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world); MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
maxall += atom->extra_improper_per_atom;
if (me == 0) { if (me == 0) {
if (screen) fprintf(screen," %d = max impropers/atom\n",maxall); if (screen) fprintf(screen," %d = max impropers/atom\n",maxall);
if (logfile) fprintf(logfile," %d = max impropers/atom\n",maxall); if (logfile) fprintf(logfile," %d = max impropers/atom\n",maxall);
} }
atom->improper_per_atom = maxall + atom->extra_improper_per_atom; atom->improper_per_atom = maxall;
memory->destroy(count); memory->destroy(count);
return; return;
} }