AMBER: Amber 9: Question regarding Test Failures and Compilers

From: Jan Schulze <schulze.informatik.uni-tuebingen.de>
Date: Wed, 23 Jan 2008 11:01:04 +0100

Hi all,

I'm trying to build the serial version of Amber 9 on Linux. I tried on
x86_64 and x86_32 architectures with gfortran and g95 compilers and I
applied the newest bug fixes before compilation. Compilation works on
both architectures without errors but with quite a lot of warnings.

Running the tests gives various test failures. On x86_64 the tests
produce big deviations from the expected results, like for example:

possible FAILURE: check cytosine.out.dif
/nfs/wsi/bs/share/opt/x86_64_sl4/amber9/test/cytosine
99,100c99,100
< NSTEP = 2 TIME(PS) = 5420.004 TEMP(K) = 300.46 PRESS
= -32.0
< Etot = -608.0823 EKtot = 1060.4055 EPtot =
-1668.4878

---
>  NSTEP =        2   TIME(PS) =    5420.004  TEMP(K) =   300.49  PRESS
=    33.2
>  Etot   =      -664.1291  EKtot   =      1060.4894  EPtot      =
-1724.6185
103,104c103,104
<  EELEC  =        12.8250  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =       176.8830  VIRIAL  =       199.4654  VOLUME     =
32637.8239
---
>  EELEC  =       -43.3058  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =       176.8830  VIRIAL  =       153.4667  VOLUME     =
32637.8239
On x86_32, I also get various test failures, however deviations are
smaller. Failures are found in many of the tests, but most frequent in
the pbsa_radi tests:
possible FAILURE:  check Li.out.dif
/nfs/wsi/bs/share/opt/i386_sl4/amber9/test/pbsa_radi
66c66
<       1      -1.0847E+2     0.     0.     Li+         1
---
>       1      -1.0847E+2     2.8600E-34     3.7240E-34     Li+         1
73c73
<       1      -1.0847E+2     0.     0.     Li+         1
---
>       1      -1.0847E+2     2.8600E-34     3.7240E-34     Li+         1
---------------------------------------
possible FAILURE:  check Na.out.dif
/nfs/wsi/bs/share/opt/i386_sl4/amber9/test/pbsa_radi
66c66
<       1      -8.2999E+1     0.     0.     Na+         1
---
>       1      -8.2999E+1     4.1453E-34     6.0712E-34     Na+         1
73c73
<       1      -8.2999E+1     0.     0.     Na+         1
---
>       1      -8.2999E+1     4.1453E-34     6.0712E-34     Na+         1
---------------------------------------
possible FAILURE:  check K.out.dif
/nfs/wsi/bs/share/opt/i386_sl4/amber9/test/pbsa_radi
66c66
<       1      -6.4285E+1     0.     0.     K+          1
---
>       1      -6.4285E+1     7.5498E-35     1.2150E-34     K+          1
73c73
<       1      -6.4285E+1     0.     0.     K+          1
---
>       1      -6.4285E+1     7.5498E-35     1.2150E-34     K+          1
---------------------------------------
possible FAILURE:  check Rb.out.dif
/nfs/wsi/bs/share/opt/i386_sl4/amber9/test/pbsa_radi
66c66
<       1      -5.8381E+1     0.     0.     Rb          1
---
>       1      -5.8381E+1     1.1116E-34     1.9240E-34     Rb          1
73c73
<       1      -5.8381E+1     0.     0.     Rb          1
---
>       1      -5.8381E+1     1.1116E-34     1.9240E-34     Rb          1
---------------------------------------
I used the "Goto" optimized blas library and tried with and without
platform option compiler flags. Are there any other things, I could try?
Maybe using a portland compiler would be more promising than gfortan/g95?
Regards,
-- 
Jan Schulze - Systemadministration
Wilhelm-Schickard-Institut für Informatik
Universität Tübingen
Raum C309, Sand 14, D-72076 Tübingen
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Received on Sun Jan 27 2008 - 06:07:04 PST