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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5547 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-14 15:53:06 +00:00
parent 353439c414
commit d5b494397e
43 changed files with 318 additions and 334 deletions
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36
src/read_data.cpp
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@ -452,10 +452,8 @@ void ReadData::atoms()
MPI_Allreduce(&tmp,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (me == 0) {
char str[32];
sprintf(str," %s atoms\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,natoms);
if (logfile) fprintf(logfile,str,natoms);
if (screen) fprintf(screen," " BIGINT_FORMAT " atoms\n",natoms);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " atoms\n",natoms);
}
if (natoms != atom->natoms) error->all("Did not assign all atoms correctly");
@ -545,10 +543,8 @@ void ReadData::velocities()
}
if (me == 0) {
char str[32];
sprintf(str," %s velocities\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,natoms);
if (logfile) fprintf(logfile,str,natoms);
if (screen) fprintf(screen," " BIGINT_FORMAT " velocities\n",natoms);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " velocities\n",natoms);
}
}
@ -591,10 +587,8 @@ void ReadData::bonds()
if (!force->newton_bond) factor = 2;
if (me == 0) {
char str[32];
sprintf(str," %s bonds\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,sum/factor);
if (logfile) fprintf(logfile,str,sum/factor);
if (screen) fprintf(screen," " BIGINT_FORMAT " bonds\n",sum/factor);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " bonds\n",sum/factor);
}
if (sum != factor*atom->nbonds) error->all("Bonds assigned incorrectly");
}
@ -638,10 +632,8 @@ void ReadData::angles()
if (!force->newton_bond) factor = 3;
if (me == 0) {
char str[32];
sprintf(str," %s angles\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,sum/factor);
if (logfile) fprintf(logfile,str,sum/factor);
if (screen) fprintf(screen," " BIGINT_FORMAT " angles\n",sum/factor);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " angles\n",sum/factor);
}
if (sum != factor*atom->nangles) error->all("Angles assigned incorrectly");
}
@ -685,10 +677,8 @@ void ReadData::dihedrals()
if (!force->newton_bond) factor = 4;
if (me == 0) {
char str[32];
sprintf(str," %s dihedrals\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,sum/factor);
if (logfile) fprintf(logfile,str,sum/factor);
if (screen) fprintf(screen," " BIGINT_FORMAT " dihedrals\n",sum/factor);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " dihedrals\n",sum/factor);
}
if (sum != factor*atom->ndihedrals)
error->all("Dihedrals assigned incorrectly");
@ -733,10 +723,8 @@ void ReadData::impropers()
if (!force->newton_bond) factor = 4;
if (me == 0) {
char str[32];
sprintf(str," %s impropers\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,sum/factor);
if (logfile) fprintf(logfile,str,sum/factor);
if (screen) fprintf(screen," " BIGINT_FORMAT " impropers\n",sum/factor);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " impropers\n",sum/factor);
}
if (sum != factor*atom->nimpropers)
error->all("Impropers assigned incorrectly");