AMBER Archive (2007)

Subject: Re: AMBER: AMBER8 compiler with intel 9.1 compiler

From: Peter Z. Qin (pzq_at_usc.edu)
Date: Fri May 25 2007 - 11:49:13 CDT


I just found out there is one more failure in the test using AMBER8 compiled
with intel 9.1 but with FOPTFLAGS set to the same as FFLAGS.

[pzq_at_hpc-login1 pbsa_dmp]$ more mdout.dmp.min.dif
62c62
< 1 5.9005E+2 2.4154E+2 8.2881E+2 C2 1

---
>       1      -7.0318E+6     2.4154E+2     8.2881E+2     C2          1
65a66
>  EPOLAR  =        0.0000  ETHREEB = -7032360.0000
69c70
<       1       5.9005E+2     2.4154E+2     8.2881E+2     C2          1
---
>       1      -7.0318E+6     2.4154E+2     8.2881E+2     C2          1
72a74
>  EPOLAR  =        0.0000  ETHREEB = -7032360.0000

The difference between in ENERGY (5.9E2 vs. -7.0E6) seems huge to me. And why would the new file output extra EPOLAR = 0?

We still have not figured out what the problem is with the intel 9.1 optimizer. Will this help, or is this a different bug?

-peter

----- Original Message ----- From: "David A. Case" <case_at_scripps.edu> To: <amber_at_scripps.edu> Sent: Thursday, May 17, 2007 6:38 PM Subject: Re: AMBER: AMBER8 compiler with intel 9.1 compiler

>> >> The tests of serail version all PASSED (except for the antechamber, which >> I >> will post in a separate email). Tests of parallel version of snader and >> sander.LES returned only one possible failure: >>

----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu