AMBER: amber 9: fortran/test failures

From: Stern, Julie <jvstern.bnl.gov>
Date: Tue, 27 Mar 2007 14:55:43 -0400

Hello,
      I have questions about installing amber 9. Is there a recommended brand of
fortran I should be using? I'm on a linux-i686 cluster.
 
 
     I also have some possible test failures to ask about:
1) pb_pgb: The Etot and TEMP's are largely differing, not just in a decimal place.
< NSTEP = 1 TIME(PS) = 4.011 TEMP(K) = 301.06 PRESS = 0.

< Etot = -14327.0777 EKtot = 3899.5186 EPtot = -18226.5964 

---
> NSTEP = 1 TIME(PS) = 4.011 TEMP(K) = 303.59 PRESS = 0.
> Etot = -14294.2980 EKtot = 3932.2984 EPtot = -18226.5964
 
2)  amoeba_jac:  volume seems too large a difference
< EKCMT = 0. VIRIAL = 0. VOLUME = 0.0013
---
> EKCMT = 0. VIRIAL = 0. VOLUME = 0.0028
 
Do these differences matter?
 
Thanks.
 
--Julie
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Received on Wed Mar 28 2007 - 06:07:44 PDT
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