AMBER Archive (2009)

Subject: [AMBER] Error with calculation of the potential energy

From: Per Jr. Greisen (pgreisen_at_gmail.com)
Date: Mon Apr 27 2009 - 06:03:44 CDT

Hi all,

I have compiled a serial, parallel, and pmemd of amber but I get some
strange results when I try to run the test examples it seems that the
potential energy is calculated wrongly in the different test cases

< NSTEP = 1 TIME(PS) = 5420.002 TEMP(K) = 301.21
PRESS = -5.8
< Etot = -608.3990 EKtot = 1063.0604 EPtot =
-1671.4594 

---
>  NSTEP =        1   TIME(PS) =    5420.002  TEMP(K) =   301.03  PRESS =  -961.1
>  Etot   =      1257.0312  EKtot   =      1062.3997  EPtot      =       194.6315
93,95c93,95

Any suggestions on how to fix this? Thanks in advance

With kind regards

Per

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