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

missed renames

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-03-29 18:43:10 -04:00
parent 367dd4635b
commit 2da463a773
3 changed files with 7 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

7
src/OPENMP/pair_reaxff_omp.cpp
View File

@ -106,14 +106,15 @@ void PairReaxFFOMP::init_style()
auto acks2_fixes = modify->get_fix_by_style("^acks2/reax");
int have_qeq = modify->get_fix_by_style("^qeq/reax").size()
+ modify->get_fix_by_style("^qeqr/reax").size()
+ modify->get_fix_by_style("^qeq/rel/reax").size()
+ modify->get_fix_by_style("^qeq/shielded").size() + acks2_fixes.size()
+ modify->get_fix_by_style("^qtpie/reax").size();
if (qeqflag && (have_qeq != 1))
error->all(FLERR,"Pair style reaxff/omp requires use of exactly one of the "
"fix qeq/reaxff or fix qeq/shielded or fix acks2/reaxff commands");
error->all(FLERR,"Pair style reaxff requires use of exactly one of the "
"fix qeq/reaxff or fix qeq/shielded or fix acks2/reaxff or "
"fix qtpie/reaxff or fix qeq/rel/reaxff commands");
api->system->acks2_flag = acks2_fixes.size();
if (api->system->acks2_flag)

4
src/REAXFF/pair_reaxff.cpp
View File

@ -342,13 +342,13 @@ void PairReaxFF::init_style()
auto acks2_fixes = modify->get_fix_by_style("^acks2/reax");
int have_qeq = modify->get_fix_by_style("^qeq/reax").size()
+ modify->get_fix_by_style("^qeq/shielded").size() + acks2_fixes.size()
+ modify->get_fix_by_style("^qeqr/reax").size()
+ modify->get_fix_by_style("^qeq/rel/reax").size()
+ modify->get_fix_by_style("^qtpie/reax").size();
if (qeqflag && (have_qeq != 1))
error->all(FLERR,"Pair style reaxff requires use of exactly one of the "
"fix qeq/reaxff or fix qeq/shielded or fix acks2/reaxff or "
"fix qtpie/reaxff commands or fix qeqr/reaxff");
"fix qtpie/reaxff or fix qeq/rel/reaxff commands");
api->system->acks2_flag = acks2_fixes.size();
if (api->system->acks2_flag)

2
src/fix_efield.h
View File

@ -26,7 +26,7 @@ namespace LAMMPS_NS {
class FixEfield : public Fix {
friend class FixQEqReaxFF;
friend class FixQEqrReaxFF;
friend class FixQEqRelReaxFF;
friend class FixQtpieReaxFF;
public: