Re: [AMBER-Developers] Amber12 release candidate 2: rism hang

From: B. Lachele Foley <lfoley.uga.edu>
Date: Fri, 23 Mar 2012 19:33:25 +0000

I've seen tests hang. I was working just now on a set of test results with a hang at 32 procs. It didn't hang at 2, 4, 8 or 16 procs -- only at 32. The test was:

export TESTsander='../../bin/pmemd.amoeba.MPI'; cd amoeba_wat1 && ./Run.amoeba_wat1.pmemd

I'm restarting that set of runs (32 procs) again to see if it is reproducible.

This is also rhel: gnu 4.4.6, RHEL Server 6.1, serial, 2012-03-22
...but I saw hangs on Ubuntu, too, yesterday.

:-) Lachele

Dr. B. Lachele Foley
Complex Carbohydrate Research Center
The University of Georgia
Athens, GA USA
lfoley.uga.edu
http://glycam.ccrc.uga.edu

________________________________________
From: Scott Brozell [sbrozell.rci.rutgers.edu]
Sent: Friday, March 23, 2012 3:27 PM
To: AMBER Developers Mailing List
Subject: Re: [AMBER-Developers] Amber12 release candidate 2: rism hang

Hi,

Red Hat 6.1, Intel 12.1.0, No MKL, x86_64, Only AmberTools serial 3/22/12 SRB
Configure command: ./configure intel

   486 file comparisons passed
   0 file comparisons failed
   0 tests experienced errors

   This test hangs:

if [ -n "testrism" ]; then cd ./rism1d/spc-kh && ./Run.spc; fi

  PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
11547 scott 20 0 68068 38m 2040 R 100.0 0.2 642:08.85 rism1d

No other tester reports a hang; there are some differences
between other intel 12 platforms: mostly ubuntu vs redhat, or
minor version numbers of intel 12.
Also other wiki reports do not mention whether MKL was used,
so it probably was; mine did not.
Intel 11 and 12 support the compiler flag -mkl, so
on this new machine that is the expected approach to getting MKL.

There are 1444 warnings produced during compilation.
These mention rism:

14862:rism_util.F90(603): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [O_VARCOEF]
15151:rism1d_c.F90(1250): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [START]
15154:rism1d_c.F90(942): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [START]

scott


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Received on Fri Mar 23 2012 - 13:00:02 PDT
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