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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5702 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-02-22 20:30:59 +00:00
parent 81b600132e
commit bf7d423423
1 changed files with 5 additions and 4 deletions
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9
src/MEAM/pair_meam.cpp
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@ -37,11 +37,12 @@ using namespace LAMMPS_NS;
#define MAXLINE 1024
enum{FCC,BCC,HCP,DIM,DIAMOND,B1,C11,L12};
int nkeywords = 16;
enum{FCC,BCC,HCP,DIM,DIAMOND,B1,C11,L12,B2};
int nkeywords = 19;
char *keywords[] = {"Ec","alpha","rho0","delta","lattce",
"attrac","repuls","nn2","Cmin","Cmax","rc","delr",
"augt1","gsmooth_factor","re","ialloy"};
"augt1","gsmooth_factor","re","ialloy","mixture_ref_t",
"erose_form","zbl"};
/* ---------------------------------------------------------------------- */
@ -707,6 +708,7 @@ void PairMEAM::read_files(char *globalfile, char *userfile)
else if (strcmp(params[nparams-1],"b1") == 0) value = B1;
else if (strcmp(params[nparams-1],"c11") == 0) value = C11;
else if (strcmp(params[nparams-1],"l12") == 0) value = L12;
else if (strcmp(params[nparams-1],"b2") == 0) value = B2;
else error->all("Unrecognized lattice type in MEAM file 2");
}
else value = atof(params[nparams-1]);
@ -764,7 +766,6 @@ int PairMEAM::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
buf[m++] = tsq_ave[j][1];
buf[m++] = tsq_ave[j][2];
}
return comm_forward;
}