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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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24
src/USER-MISC/pair_edip.cpp
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@ -616,7 +616,7 @@ void PairEDIP::allocate()
void PairEDIP::settings(int narg, char **arg)
{
if (narg != 0) error->all("Illegal pair_style command");
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
}
/* ---------------------------------------------------------------------- */
@ -757,12 +757,12 @@ void PairEDIP::coeff(int narg, char **arg)
if (!allocated) allocate();
if (narg != 3 + atom->ntypes)
error->all("Incorrect args for pair coefficients");
error->all(FLERR,"Incorrect args for pair coefficients");
// insure I,J args are * *
if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
error->all("Incorrect args for pair coefficients");
error->all(FLERR,"Incorrect args for pair coefficients");
// read args that map atom types to elements in potential file
// map[i] = which element the Ith atom type is, -1 if NULL
@ -815,7 +815,7 @@ void PairEDIP::coeff(int narg, char **arg)
count++;
}
if (count == 0) error->all("Incorrect args for pair coefficients");
if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
// allocate tables and internal structures
@ -831,9 +831,9 @@ void PairEDIP::coeff(int narg, char **arg)
void PairEDIP::init_style()
{
if (atom->tag_enable == 0)
error->all("Pair style EDIP requires atom IDs");
error->all(FLERR,"Pair style EDIP requires atom IDs");
if (force->newton_pair == 0)
error->all("Pair style EDIP requires newton pair on");
error->all(FLERR,"Pair style EDIP requires newton pair on");
// need a full neighbor list
@ -848,7 +848,7 @@ void PairEDIP::init_style()
double PairEDIP::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all("All pair coeffs are not set");
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
return cutmax;
}
@ -872,7 +872,7 @@ void PairEDIP::read_file(char *file)
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open EDIP potential file %s",file);
error->one(str);
error->one(FLERR,str);
}
}
@ -923,7 +923,7 @@ void PairEDIP::read_file(char *file)
}
if (nwords != params_per_line)
error->all("Incorrect format in EDIP potential file");
error->all(FLERR,"Incorrect format in EDIP potential file");
// words = ptrs to all words in line
@ -980,7 +980,7 @@ void PairEDIP::read_file(char *file)
params[nparams].eta < 0.0 || params[nparams].gamm < 0.0 ||
params[nparams].lambda < 0.0 || params[nparams].mu < 0.0 ||
params[nparams].rho < 0.0 || params[nparams].sigma < 0.0)
error->all("Illegal EDIP parameter");
error->all(FLERR,"Illegal EDIP parameter");
nparams++;
}
@ -1009,11 +1009,11 @@ void PairEDIP::setup()
for (m = 0; m < nparams; m++) {
if (i == params[m].ielement && j == params[m].jelement &&
k == params[m].kelement) {
if (n >= 0) error->all("Potential file has duplicate entry");
if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
n = m;
}
}
if (n < 0) error->all("Potential file is missing an entry");
if (n < 0) error->all(FLERR,"Potential file is missing an entry");
elem2param[i][j][k] = n;
}