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fixing merge conflicts, update to master

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jtclemm
2021-06-02 12:33:37 -06:00
parent 77f009126a 96ac2dc9f6
commit 80f28e7fa9
3621 changed files with 43240 additions and 26993 deletions
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19
src/pair_hybrid.cpp
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@ -1,7 +1,8 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -340,6 +341,8 @@ void PairHybrid::settings(int narg, char **arg)
// multiple[i] = 1 to M if sub-style used multiple times, else 0
int num_tip4p = 0, num_coul = 0; // count sub-styles with tip4p and coulomb
for (int i = 0; i < nstyles; i++) {
int count = 0;
for (int j = 0; j < nstyles; j++) {
@ -347,8 +350,22 @@ void PairHybrid::settings(int narg, char **arg)
if (j == i) multiple[i] = count;
}
if (count == 1) multiple[i] = 0;
if (utils::strmatch(keywords[i],"/tip4p/")) ++num_tip4p;
if (utils::strmatch(keywords[i],"/coul/")
|| utils::strmatch(keywords[i],"^comb")
|| utils::strmatch(keywords[i],"^reax/c")) ++num_coul;
}
if ((num_tip4p > 1) && (comm->me == 0))
error->warning(FLERR,"Using multiple tip4p sub-styles can result in "
"inconsistent calculation of coulomb interactions");
if ((num_tip4p > 0) && (num_coul > 0) && (comm->me == 0))
error->warning(FLERR,"Using a tip4p sub-style with other sub-styles "
"that include coulomb interactions can result in "
"inconsistent calculation of the coulomb interactions");
// set pair flags from sub-style flags
flags();