diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp index a74f51477c64e8a4fa12a741ffdcda72f36e476e..ee9c0744d3d1d6bc32cee5561f63522228f89176 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp @@ -417,7 +417,7 @@ double PairLJCutTholeLong::init_one(int i, int j) lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0); lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0); - if (offset_flag) { + if (offset_flag && (cut_lj[i][j] > 0.0)) { double ratio = sigma[i][j] / cut_lj[i][j]; offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0)); } else offset[i][j] = 0.0; diff --git a/src/USER-MISC/pair_morse_smooth_linear.cpp b/src/USER-MISC/pair_morse_smooth_linear.cpp index 3e776e7e1ce472f2c6962e641b1e6eee355676ea..0035338cd91af0b0c09eb59052ab9da8c8941794 100644 --- a/src/USER-MISC/pair_morse_smooth_linear.cpp +++ b/src/USER-MISC/pair_morse_smooth_linear.cpp @@ -296,7 +296,6 @@ void PairMorseSmoothLinear::read_restart(FILE *fp) void PairMorseSmoothLinear::write_restart_settings(FILE *fp) { fwrite(&cut_global,sizeof(double),1,fp); - // fwrite(&offset_flag,sizeof(int),1,fp); fwrite(&mix_flag,sizeof(int),1,fp); } @@ -308,11 +307,9 @@ void PairMorseSmoothLinear::read_restart_settings(FILE *fp) { if (comm->me == 0) { fread(&cut_global,sizeof(double),1,fp); - // fread(&offset_flag,sizeof(int),1,fp); fread(&mix_flag,sizeof(int),1,fp); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); - // MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); }