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Fixed bounds error

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This commit is contained in:
Aidan Thompson
2022-01-21 19:17:12 -07:00
parent 384b715d8c
commit c16caea13b
2 changed files with 3 additions and 2 deletions
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3
examples/numdiff/in.numdiff
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@ -32,7 +32,8 @@ dump errors all custom 100 force_error.dump v_errx v_erry v_errz
variable ferrsq atom (fx-f_numforce[1])^2+(fy-f_numforce[2])^2+(fz-f_numforce[3])^2 variable ferrsq atom (fx-f_numforce[1])^2+(fy-f_numforce[2])^2+(fz-f_numforce[3])^2
compute faverrsq all reduce ave v_ferrsq compute faverrsq all reduce ave v_ferrsq
fix avfaverrsq all ave/time 100 1 100 c_faverrsq ave running fix avfaverrsq all ave/time 100 1 100 c_faverrsq ave running
compute myvirial all pressure NULL virial
thermo_style custom step temp pe press c_faverrsq f_avfaverrsq pxx f_numstress[1] thermo_style custom step temp pe press c_faverrsq f_avfaverrsq c_myvirial[1] f_numstress[1]
thermo 100 thermo 100
run 500 run 500

2
src/EXTRA-FIX/fix_numdiff_stress.cpp
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@ -219,7 +219,7 @@ void FixNumDiffStress::calculate_stress()
int flag,allflag; int flag,allflag;
double denominator = 0.5 / delta; double denominator = 0.5 / delta;
for (int idir = 0; idir <= NDIR_STRESS; idir++) { for (int idir = 0; idir < NDIR_STRESS; idir++) {
displace_atoms(nall, idir, 1.0); displace_atoms(nall, idir, 1.0);
energy = update_energy(); energy = update_energy();
stress[idir] += energy; stress[idir] += energy;