AMBER Archive (2007)

Subject: RE: AMBER: make test.parallel not complete

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Thu Dec 13 2007 - 08:19:42 CST

Hi Prem,
 
1) Are you using an Intel compiler? - There is a bug in it which miscompiles
one of the qmmm loops in the parallel code.
 
2) Have you applied all the bugfixes - especially bugfix.30 which includes:
 
             1) Workaround for some dodgy Intel compiler that can cause a
                QMMM MPI hang at printing kvector distribution in mdout
file.
             2) Fix QMMM PIMD MPI_Gather error in parallel.

http://amber.scripps.edu/bugfixes90.html
 
This will hopefully implement a workaround for this compiler bug.
 
If you have done all this and still have problems then please send me some
more details about your machine, os, compilers, mpi library (with version
numbers etc). Also please send me the contents of
$AMBERHOME/test/qmmm2/1NLN_periodic_lnk_atoms after the test has hung for a
couple of minutes.
 
All the best
Ross

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  _____

From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
Prem Prakash Pathak
Sent: Thursday, December 13, 2007 00:10
To: amber_at_scripps.edu
Subject: AMBER: make test.parallel not complete

Dear AMBER user,
 
I have amber9 when i tried to configure the it on 4 processor tower server,
and tried to check by giving the command
 
> make test.parallel,
 
the checking process stucks
 
>./run.1NLN_min
 
what could be the reason.
I am not getting any error message, programme doesnot proceeds further.
 
thaks

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