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portability changes

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This commit is contained in:
Axel Kohlmeyer
2021-10-06 16:32:43 -04:00
parent 50d997526c
commit f643c2b98f
3 changed files with 6 additions and 6 deletions
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8
src/MANYBODY/pair_atm.cpp
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@ -128,9 +128,9 @@ void PairATM::compute(int eflag, int vflag)
rij[0] = x[j][0] - xi;
if (rij[0] < 0.0) continue;
rij[1] = x[j][1] - yi;
if (rij[0] == 0.0 and rij[1] < 0.0) continue;
if (rij[0] == 0.0 && rij[1] < 0.0) continue;
rij[2] = x[j][2] - zi;
if (rij[0] == 0.0 and rij[1] == 0.0 and rij[2] < 0.0) continue;
if (rij[0] == 0.0 && rij[1] == 0.0 && rij[2] < 0.0) continue;
rij2 = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
if (rij2 > cutoff_squared) continue;
@ -141,9 +141,9 @@ void PairATM::compute(int eflag, int vflag)
rik[0] = x[k][0] - xi;
if (rik[0] < 0.0) continue;
rik[1] = x[k][1] - yi;
if (rik[0] == 0.0 and rik[1] < 0.0) continue;
if (rik[0] == 0.0 && rik[1] < 0.0) continue;
rik[2] = x[k][2] - zi;
if (rik[0] == 0.0 and rik[1] == 0.0 and rik[2] < 0.0) continue;
if (rik[0] == 0.0 && rik[1] == 0.0 && rik[2] < 0.0) continue;
rik2 = rik[0]*rik[0] + rik[1]*rik[1] + rik[2]*rik[2];
if (rik2 > cutoff_squared) continue;

2
src/OPENMP/npair_half_size_multi_newton_omp.cpp
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@ -108,7 +108,7 @@ void NPairHalfSizeMultiNewtonOmp::build(NeighList *list)
// if j is ghost, only store if j coords are "above and to the right" of i
for (j = js; j >= 0; j = bins[j]) {
if(icollection != jcollection and j < i) continue;
if(icollection != jcollection && j < i) continue;
if (j >= nlocal) {
if (x[j][2] < ztmp) continue;

2
src/REAXFF/fix_reaxff_species.cpp
View File

@ -253,7 +253,7 @@ FixReaxFFSpecies::~FixReaxFFSpecies()
else fclose(fp);
if (posflag && multipos_opened) fclose(pos);
}
modify->delete_compute("SPECATOM");
modify->delete_fix("SPECBOND");
}