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print each atom's deviation #44

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Merged
amcadmus merged 2 commits into from
Jul 23, 2019
Merged

print each atom's deviation #44

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print each atom's deviation
njzjz Jul 16, 2019
9f6f3a5
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njzjz Jul 17, 2019
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17 changes: 15 additions & 2 deletions source/lmp/pair_nnp.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -49,6 +49,7 @@ PairNNP::PairNNP(LAMMPS *lmp)
numb_types = 0;
numb_models = 0;
out_freq = 0;
out_each = 0;
scale = NULL;

// set comm size needed by this Pair
Expand Down Expand Up @@ -328,10 +329,16 @@ void PairNNP::compute(int eflag, int vflag)
<< " " << setw(18) << all_e_avg
<< " " << setw(18) << all_f_max
<< " " << setw(18) << all_f_min
<< " " << setw(18) << all_f_avg
<< " " << setw(18) << all_f_avg;
// << " " << setw(18) << avg_e
// << " " << setw(18) << std_e_1 / all_nlocal
<< endl;
if (out_each == 1){
// TODO: Fix two problems:
// 1. If the atom_style is not atomic (e.g. charge), the order of std_f is different from that of atom ids.
// 2. std_f is not gathered by MPI.
for (int dd = 0; dd < all_nlocal; ++dd) fp << " " << setw(18) << std_f[dd];
}
fp << endl;
}
}
}
Expand Down Expand Up @@ -415,6 +422,7 @@ is_key (const string& input)
keys.push_back("out_freq");
keys.push_back("out_file");
keys.push_back("fparam");
keys.push_back("out_each");

for (int ii = 0; ii < keys.size(); ++ii){
if (input == keys[ii]) {
Expand Down Expand Up @@ -460,6 +468,7 @@ void PairNNP::settings(int narg, char **arg)

out_freq = 100;
out_file = "model_devi.out";
out_each = 0;
fparam.clear();
while (iarg < narg) {
if (! is_key(arg[iarg])) {
Expand All @@ -486,6 +495,10 @@ void PairNNP::settings(int narg, char **arg)
}
iarg += 1 + dim_fparam ;
}
else if (string(arg[iarg]) == string("out_each")) {
out_each = 1;
iarg += 1;
}
}
if (out_freq < 0) error->all(FLERR,"Illegal out_freq, should be >= 0");

Expand Down
1 change: 1 addition & 0 deletions source/lmp/pair_nnp.h.in
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Expand Up @@ -79,6 +79,7 @@ private:
int out_freq;
string out_file;
int dim_fparam;
int out_each;
#ifdef HIGH_PREC
vector<double > fparam;
#else
Expand Down