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print warning when a tip4p pair style may cause incorrect results

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This commit is contained in:
Axel Kohlmeyer
2021-05-19 15:33:26 -04:00
parent 32838fd4b8
commit a847a7ee9e
3 changed files with 38 additions and 0 deletions
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16
src/pair_hybrid.cpp
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@ -341,6 +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++) {
@ -348,8 +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();