diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 1fa065037b..07bc1dfd76 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -396,7 +396,7 @@ void PairEAMAlloyGPU::read_file(char *filename) strcpy(file->elements[i], word.c_str()); } - // + // line = reader.next_line(5); values = ValueTokenizer(line); @@ -405,10 +405,10 @@ void PairEAMAlloyGPU::read_file(char *filename) file->nr = values.next_int(); file->dr = values.next_double(); file->cut = values.next_double(); - + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) error->one(FLERR,"Invalid EAM potential file"); - + memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index 1ed545dffb..c865e2e857 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -396,7 +396,7 @@ void PairEAMFSGPU::read_file(char *filename) strcpy(file->elements[i], word.c_str()); } - // + // line = reader.next_line(5); values = ValueTokenizer(line); @@ -408,7 +408,7 @@ void PairEAMFSGPU::read_file(char *filename) if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) error->one(FLERR,"Invalid EAM potential file"); - + memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 9a26d7842e..ac47f2c332 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -1010,7 +1010,7 @@ void PairEAMAlloyKokkos::read_file(char *filename) strcpy(file->elements[i], word.c_str()); } - // + // line = reader.next_line(5); values = ValueTokenizer(line); @@ -1019,10 +1019,10 @@ void PairEAMAlloyKokkos::read_file(char *filename) file->nr = values.next_int(); file->dr = values.next_double(); file->cut = values.next_double(); - + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) error->one(FLERR,"Invalid EAM potential file"); - + memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index 80a9a6daa1..045fa2d3cb 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -568,7 +568,7 @@ void PairADP::read_file(char *filename) strcpy(file->elements[i], word.c_str()); } - // + // line = reader.next_line(5); values = ValueTokenizer(line); @@ -580,7 +580,7 @@ void PairADP::read_file(char *filename) if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) error->one(FLERR,"Invalid EAM potential file"); - + memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index 1c32d37385..0013a3271d 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -488,7 +488,7 @@ void PairEAM::read_file(char *filename) if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) error->one(FLERR,"Invalid EAM potential file"); - + memory->create(file->frho, (file->nrho+1), "pair:frho"); memory->create(file->rhor, (file->nr+1), "pair:rhor"); memory->create(file->zr, (file->nr+1), "pair:zr"); diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index d903f35a67..f0f29e575f 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -144,7 +144,7 @@ void PairEAMAlloy::read_file(char *filename) strcpy(file->elements[i], word.c_str()); } - // + // line = reader.next_line(5); values = ValueTokenizer(line); @@ -153,10 +153,10 @@ void PairEAMAlloy::read_file(char *filename) file->nr = values.next_int(); file->dr = values.next_double(); file->cut = values.next_double(); - + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) error->one(FLERR,"Invalid EAM potential file"); - + memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 78e18a7cc6..37112e26cf 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -144,7 +144,7 @@ void PairEAMFS::read_file(char *filename) strcpy(file->elements[i], word.c_str()); } - // + // line = reader.next_line(5); values = ValueTokenizer(line); @@ -156,7 +156,7 @@ void PairEAMFS::read_file(char *filename) if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) error->one(FLERR,"Invalid EAM potential file"); - + memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); diff --git a/src/USER-INTEL/pair_eam_alloy_intel.cpp b/src/USER-INTEL/pair_eam_alloy_intel.cpp index 1cbde9e926..345d0c04a5 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.cpp +++ b/src/USER-INTEL/pair_eam_alloy_intel.cpp @@ -144,7 +144,7 @@ void PairEAMAlloyIntel::read_file(char *filename) strcpy(file->elements[i], word.c_str()); } - // + // line = reader.next_line(5); values = ValueTokenizer(line); @@ -153,10 +153,10 @@ void PairEAMAlloyIntel::read_file(char *filename) file->nr = values.next_int(); file->dr = values.next_double(); file->cut = values.next_double(); - + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) error->one(FLERR,"Invalid EAM potential file"); - + memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); diff --git a/src/USER-OMP/pair_eam_alloy_omp.cpp b/src/USER-OMP/pair_eam_alloy_omp.cpp index 2058cf08a1..f43ecd60da 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.cpp +++ b/src/USER-OMP/pair_eam_alloy_omp.cpp @@ -144,7 +144,7 @@ void PairEAMAlloyOMP::read_file(char *filename) strcpy(file->elements[i], word.c_str()); } - // + // line = reader.next_line(5); values = ValueTokenizer(line); @@ -153,10 +153,10 @@ void PairEAMAlloyOMP::read_file(char *filename) file->nr = values.next_int(); file->dr = values.next_double(); file->cut = values.next_double(); - + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) error->one(FLERR,"Invalid EAM potential file"); - + memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index f08adc41e4..7e599863c0 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -516,7 +516,7 @@ char *AtomVecHybrid::merge_fields(int inum, char *root, Tokenizer words(concat, " "); int nwords = words.count(); - + int *unique = new int[nwords]; for (int i = 0; i < nwords; i++) {