ICODE-ADC/lammps
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Minor tweak

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This commit is contained in:
Aidan Thompson
2021-12-23 17:40:59 -07:00
parent 57aedc500e
commit 4a7f726395
1 changed files with 1 additions and 2 deletions
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3
examples/snap/in.grid.pair
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@ -70,7 +70,6 @@ thermo ${nthermo}
thermo_modify norm yes thermo_modify norm yes
run 0 run 0
variable etot0 equal etotal variable etot0 equal etotal
variable etotdelta equal abs(etotal-${etot0})/atoms variable etotdelta equal abs(etotal-${etot0})/atoms
fix avede all ave/time 1 ${nthermo} ${nthermo} v_etotdelta fix avede all ave/time 1 ${nthermo} ${nthermo} v_etotdelta
@ -87,5 +86,5 @@ neigh_modify once no every 1 delay 0 check yes
# Run MD # Run MD
fix 1 all nve fix mynve all nve
run ${nsteps} run ${nsteps}