From cd6ebec652d2259de47d98bda45eea5f2c94afea Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Jan 2021 03:46:46 -0500 Subject: [PATCH] fix incorrect data type (double vs int) in restart and data file handling --- src/USER-MISC/pair_wf_cut.cpp | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/USER-MISC/pair_wf_cut.cpp b/src/USER-MISC/pair_wf_cut.cpp index daa88bc822..d29ae2a4fe 100644 --- a/src/USER-MISC/pair_wf_cut.cpp +++ b/src/USER-MISC/pair_wf_cut.cpp @@ -275,8 +275,8 @@ void PairWFCut::write_restart(FILE *fp) if (setflag[i][j]) { fwrite(&epsilon[i][j],sizeof(double),1,fp); fwrite(&sigma[i][j],sizeof(double),1,fp); - fwrite(&nu[i][j],sizeof(double),1,fp); - fwrite(&mu[i][j],sizeof(double),1,fp); + fwrite(&nu[i][j],sizeof(int),1,fp); + fwrite(&mu[i][j],sizeof(int),1,fp); fwrite(&cut[i][j],sizeof(double),1,fp); } } @@ -301,14 +301,14 @@ void PairWFCut::read_restart(FILE *fp) if (me == 0) { fread(&epsilon[i][j],sizeof(double),1,fp); fread(&sigma[i][j],sizeof(double),1,fp); - fread(&nu[i][j],sizeof(double),1,fp); - fread(&mu[i][j],sizeof(double),1,fp); + fread(&nu[i][j],sizeof(int),1,fp); + fread(&mu[i][j],sizeof(int),1,fp); fread(&cut[i][j],sizeof(double),1,fp); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&nu[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&mu[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&nu[i][j],1,MPI_INT,0,world); + MPI_Bcast(&mu[i][j],1,MPI_INT,0,world); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); } } @@ -348,7 +348,7 @@ void PairWFCut::read_restart_settings(FILE *fp) void PairWFCut::write_data(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) - fprintf(fp,"%d %g %g %g %g\n",i,epsilon[i][i],sigma[i][i],nu[i][i],mu[i][i]); + fprintf(fp,"%d %g %g %d %d\n",i,epsilon[i][i],sigma[i][i],nu[i][i],mu[i][i]); } /* ---------------------------------------------------------------------- @@ -359,7 +359,7 @@ void PairWFCut::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) - fprintf(fp,"%d %d %g %g %g %g %g\n",i,j, + fprintf(fp,"%d %d %g %g %d %d %g\n",i,j, epsilon[i][j],sigma[i][j],nu[i][j],mu[i][j],cut[i][j]); }