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stop when velocities=0 to avoid 1/(E_kin=0)

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edoapra 2021-11-29 12:45:47 -08:00
parent d120612d09
commit 348040fcfb
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1 changed files with 6 additions and 0 deletions
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6
src/qmd/qmd_fix_momentum.F
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@ -142,6 +142,12 @@ c make sure center-of-mass velocity is still zero
end if
c calculate current kinetic energy
call qmd_kinetic(n,m,v,KE_after)
if(KE_after.lt.1d-12) then
if(ga_nodeid().eq.0)
C write(luout,*)
C ' zero velocities after removal of roto-translations'
call errquit(' zero Kinetic Energy',0,GEOM_ERR)
endif
c rescale velocities to match kinetic energy on entry
call qmd_rescale(n,m,v,KE_after,KE_in)
c