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Print energies in MD with npener as frequency
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1 changed files with 5 additions and 1 deletions
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@ -1,7 +1,7 @@
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subroutine prp_step(mdstep,stime,eww,esw,ess,fss,esk,
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+ epme,uqmd,uqmmm)
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c
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c $Id: prp_main.F,v 1.85 2002-07-17 14:25:20 d3j191 Exp $
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c $Id: prp_main.F,v 1.86 2002-08-12 15:06:35 d3j191 Exp $
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c
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implicit none
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c
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@ -19,6 +19,10 @@ c
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real*8 stime,esk(msf),uqmd,uqmmm
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c
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if(me.eq.0) call prp_stat(mdstep,stime,eww,esw,ess,esk,epme(iset))
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c
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if(frequency(mdstep,npener)) then
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call cf_print_energy(lfnout)
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endif
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c
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if(frequency(mdstep,nfprop)) call prp_record()
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c
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