From c16caea13bd52a53dedd498276d86ab332fc95ab Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Fri, 21 Jan 2022 19:17:12 -0700 Subject: [PATCH] Fixed bounds error --- examples/numdiff/in.numdiff | 3 ++- src/EXTRA-FIX/fix_numdiff_stress.cpp | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/examples/numdiff/in.numdiff b/examples/numdiff/in.numdiff index 3f76712ac8..f925aa8395 100644 --- a/examples/numdiff/in.numdiff +++ b/examples/numdiff/in.numdiff @@ -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 compute faverrsq all reduce ave v_ferrsq 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 run 500 diff --git a/src/EXTRA-FIX/fix_numdiff_stress.cpp b/src/EXTRA-FIX/fix_numdiff_stress.cpp index 765a0d5421..67ca091d61 100644 --- a/src/EXTRA-FIX/fix_numdiff_stress.cpp +++ b/src/EXTRA-FIX/fix_numdiff_stress.cpp @@ -219,7 +219,7 @@ void FixNumDiffStress::calculate_stress() int flag,allflag; 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); energy = update_energy(); stress[idir] += energy;