diff --git a/src/USER-MESOCNT/pair_mesocnt.cpp b/src/USER-MESOCNT/pair_mesocnt.cpp index d2c36dec1f..80c72ee2de 100644 --- a/src/USER-MESOCNT/pair_mesocnt.cpp +++ b/src/USER-MESOCNT/pair_mesocnt.cpp @@ -489,7 +489,7 @@ void PairMesoCNT::coeff(int narg, char **arg) ang = force->angstrom; ang_inv = 1.0 / ang; if (strcmp(update->unit_style,"lj") == 0) - error->all(FLERR,"mesoCNT does not support lj units"); + error->all(FLERR,"Pair style mesocnt does not support lj units"); else if (strcmp(update->unit_style,"real") == 0) eunit = 23.06054966; else if (strcmp(update->unit_style,"metal") == 0) eunit = 1.0; else if (strcmp(update->unit_style,"si") == 0) eunit = 1.6021765e-19; @@ -574,9 +574,9 @@ void PairMesoCNT::coeff(int narg, char **arg) void PairMesoCNT::init_style() { if (atom->tag_enable == 0) - error->all(FLERR,"Pair style mesoCNT requires atom IDs"); + error->all(FLERR,"Pair style mesocnt requires atom IDs"); if (force->newton_pair == 0) - error->all(FLERR,"Pair style mesoCNT requires newton pair on"); + error->all(FLERR,"Pair style mesocnt requires newton pair on"); // need a full neighbor list @@ -591,8 +591,6 @@ void PairMesoCNT::init_style() double PairMesoCNT::init_one(int i, int j) { - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - return cutoff; } @@ -825,7 +823,7 @@ void PairMesoCNT::read_file(const char *file, double *data, FILE *fp = force->open_potential(file); if (fp == NULL) { - std::string str("Cannot open file "); + std::string str("Cannot open mesocnt file "); str += file; error->one(FLERR,str.c_str()); } @@ -955,7 +953,7 @@ void PairMesoCNT::read_file(const char *file, double **data, } if (syerror) { char str[128]; - sprintf(str,"%d spacings in first column were different\n" + sprintf(str,"%d spacings in second column were different\n" " from first spacing in pair table ",syerror); std::string errstr = str; errstr += file; diff --git a/src/USER-MESOCNT/pair_mesocnt.h b/src/USER-MESOCNT/pair_mesocnt.h index 2607d14534..99f72ad14b 100644 --- a/src/USER-MESOCNT/pair_mesocnt.h +++ b/src/USER-MESOCNT/pair_mesocnt.h @@ -185,3 +185,61 @@ namespace MathExtra { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style mesocnt does not support lj units + +Self-explanatory. Specify different unit system using the units +command. + +E: Pair style mesocnt requires atom IDs + +Self-explanatory. Turn on atom IDs using the atom_modify command. + +E: Pair style mesocnt requires newton pair on + +Self-explanatory. Turn on Newton's third law with the newton command. + +E: Cannot open mesocnt file %s + +The specified mesocnt potential file cannot be opened. Check that the +path and name are correct. + +E: Premature end of file in pair table %s + +The specified mesocnt potential file is shorter than specified. Check +if the correct file is being used and the right number of data points +was specified in the pair_style + +W: %d of %d lines were incomplete or could not be parsed completely +in pair table %s + +A number of lines in the specified mesocnt potential file is incomplete +or in the wrong format. Check the file for errors and missing data. + +W: %d spacings in the first column were different from the first spacing +in the pair table %s + +The spacings between x coordinates in the first column of the specified +mesocnt potential file vary throughout the file. Use a potential file +with higher precision. + +W: %d spacings in second column were different from first +spacing in pair table %s + +The spacings between y coordinates in the second column of the specified +mesocnt potential file vary throughout the file. Use a potential file +with higher precision. + +*/