Re: amber-developers: Testing Parallel

From: Lachele Foley <lfoley.ccrc.uga.edu>
Date: Tue, 15 Apr 2008 14:16:53 -0400

Ok... I used my excessive C wrapper to get around the quote thing. Using block=true has three advantages over the interactive method (for me -- neither is really -better-): [1] I get nice, neat, individualized output from the scheduler in each test directory; [2] it tests the system in a manner very close to how the users will be running; [3] I only have to run one set of tests (rather than test amber parallel and then test submission to queue).

This time I got much saner differences, just FYI -- gfortran on i686 (working on itanium now, will only report further if there is trouble):

===============================================================
possible FAILURE: check mdout.tip5p.dif
/scratch2/sysadmin_test/amber10/test/tip5p
180,181d179
< EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME = 0.0001
< Density = 0.
---------------------------------------
possible FAILURE: check gcg.dip.o.dif
/scratch2/sysadmin_test/amber10/test/rdc
352c352
< 196 H5'1 DA 7 0.14 0.62 0.96 
---
>       196 H5'1 DA     7      0.14      0.63      0.96
377c377
<       512 H5'1 DA    17      0.13      0.62      0.98
---
>       512 H5'1 DA    17      0.13      0.63      0.98
---------------------------------------
possible FAILURE:  check out.0.dif
/scratch2/sysadmin_test/amber10/test/softcore/complex
77c77
< Total charge of       0.1305 removed
---
> Total charge of ************ removed
---------------------------------------
possible FAILURE:  check out.1.dif
/scratch2/sysadmin_test/amber10/test/softcore/complex
78c78
< Total charge of      -0.1749 removed
---
> Total charge of ************ removed
---------------------------------------
possible FAILURE:  check out.0.dif
/scratch2/sysadmin_test/amber10/test/softcore/complex_rst
97c97
< Total charge of       0. removed
---
> Total charge of ************ removed
---------------------------------------
===============================================================
:-) Lachele
--
B. Lachele Foley, PhD '92,'02
Assistant Research Scientist
Complex Carbohydrate Research Center, UGA
706-542-0263
lfoley.ccrc.uga.edu
Received on Fri Apr 18 2008 - 21:19:36 PDT
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