RE: amber-developers: Testing Parallel

From: Ross Walker <ross.rosswalker.co.uk>
Date: Tue, 15 Apr 2008 11:38:50 -0700

> 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.

I get this one as well on my x86_64 - The save file is missing these two
lines on the end of the RMS Fluctuations. Dave can you update the save file.

Attached is a good output file.

All the best
Ross

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> -----Original Message-----
> From: owner-amber-developers.scripps.edu
> [mailto:owner-amber-developers.scripps.edu] On Behalf Of Lachele Foley
> Sent: Tuesday, April 15, 2008 11:17
> To: amber-developers.scripps.edu
> Subject: Re: amber-developers: Testing Parallel
>
> 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 - 21:19:37 PDT
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