diff --git a/src/USER-CUDA/Install.sh b/src/USER-CUDA/Install.sh index eb84139dcf..97368d0902 100755 --- a/src/USER-CUDA/Install.sh +++ b/src/USER-CUDA/Install.sh @@ -153,8 +153,10 @@ action pair_tersoff_cuda.cpp 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.h pair_tersoff_zbl.cpp -action pppm_cuda.cpp pppm.cpp -action pppm_cuda.h pppm.cpp +action pppm_cuda.cpp +action pppm_cuda.h +action pppm_old.cpp +action pppm_old.h action verlet_cuda.cpp action verlet_cuda.h diff --git a/src/atom.cpp b/src/atom.cpp index 1992ca17ac..723fedc736 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -297,6 +297,13 @@ void Atom::settings(Atom *old) tag_enable = old->tag_enable; map_user = old->map_user; 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); + } } /* ---------------------------------------------------------------------- diff --git a/src/read_data.cpp b/src/read_data.cpp index 1ff5eebc89..7656ee922f 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -949,12 +949,13 @@ void ReadData::bonds(int firstpass) for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]); int maxall; MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world); + maxall += atom->extra_bond_per_atom; if (me == 0) { if (screen) fprintf(screen," %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); return; } @@ -1023,12 +1024,13 @@ void ReadData::angles(int firstpass) for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]); int maxall; MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world); + maxall += atom->extra_angle_per_atom; if (me == 0) { if (screen) fprintf(screen," %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); return; } @@ -1097,12 +1099,13 @@ void ReadData::dihedrals(int firstpass) for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]); int maxall; MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world); + maxall += atom->extra_dihedral_per_atom; if (me == 0) { if (screen) fprintf(screen," %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); return; } @@ -1171,12 +1174,13 @@ void ReadData::impropers(int firstpass) for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]); int maxall; MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world); + maxall += atom->extra_improper_per_atom; if (me == 0) { if (screen) fprintf(screen," %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); return; }