AMBER Archive (2007)

Subject: AMBER: amber 9: fortran/test failures

From: Stern, Julie (jvstern_at_bnl.gov)
Date: Tue Mar 27 2007 - 12:55:43 CST

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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