tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

last minute fix for https://matsci.org/t/errors-encountered-in-the-pyrolysis-of-organic-polymers-under-reaxff-force-field/54818

Browse Source
This commit is contained in:
Axel Kohlmeyer
2024-04-17 00:57:07 -04:00
parent d45a00031b
commit db9e8aa43c
1 changed files with 6 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

9
src/REAXFF/reaxff_ffield.cpp
View File

@ -39,6 +39,7 @@
using LAMMPS_NS::utils::open_potential;
using LAMMPS_NS::utils::getsyserror;
using LAMMPS_NS::utils::strmatch;
using LAMMPS_NS::utils::uppercase;
using LAMMPS_NS::EOFException;
using LAMMPS_NS::ValueTokenizer;
@ -71,7 +72,7 @@ namespace ReaxFF {
filename, lineno, want, values.count()))
if (control->me == 0) {
FILE *fp = LAMMPS_NS::utils::open_potential(filename, lmp, nullptr);
FILE *fp = open_potential(filename, lmp, nullptr);
if (!fp)
error->one(FLERR,"The ReaxFF parameter file {} cannot be opened: {}",
filename, getsyserror());
@ -81,9 +82,11 @@ namespace ReaxFF {
try {
int i,j,k,l,m,n,lineno = 0;
// skip header comment line
// check if header comment line is present
reader.skip_line();
auto line = reader.next_line();
if (strmatch(line, "^\\s*[0-9]+\\s+!.*general parameters.*"))
THROW_ERROR("First line of ReaxFF potential file must be a comment or empty");
++lineno;
// set some defaults