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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13890 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-08-18 21:50:30 +00:00
parent 916fc0f1cb
commit adabfc38a6
2 changed files with 4 additions and 2 deletions
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4
src/fix_ave_histo_weight.cpp
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@ -259,7 +259,7 @@ void FixAveHistoWeight::end_of_step()
if (atom->nlocal > maxatom) {
memory->destroy(vector);
maxatom = atom->nmax;
memory->create(vector,maxatom,"ave/histo/weights:vector");
memory->create(vector,maxatom,"ave/histo/weight:vector");
}
input->variable->compute_atom(m,igroup,vector,1,0);
weights = vector;
@ -388,7 +388,7 @@ void FixAveHistoWeight::end_of_step()
if (atom->nlocal > maxatom) {
memory->destroy(vector);
maxatom = atom->nmax;
memory->create(vector,maxatom,"ave/histo/weights:vector");
memory->create(vector,maxatom,"ave/histo/weight:vector");
}
input->variable->compute_atom(m,igroup,vector,1,0);
bin_atoms_weights(vector,1,weights,stride);

2
src/pair_hybrid.cpp
View File

@ -565,6 +565,8 @@ double PairHybrid::init_one(int i, int j)
// perform mixing only if I,I sub-style = J,J sub-style
// also require I,I and J,J are both assigned to single sub-style
printf("IJ %d %d\n",i,j);
if (setflag[i][j] == 0) {
if (nmap[i][i] != 1 || nmap[j][j] != 1 || map[i][i][0] != map[j][j][0])
error->one(FLERR,"All pair coeffs are not set");