AMBER Archive (2004)

Subject: Re: AMBER: sander.LES on IBM SP cluster

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Sat Jan 31 2004 - 13:07:50 CST

Vlad,
I am very confused now.
in your first mail you said that you increased
MAXLESADJ on the IBM to match what you did on
the local machine and that it compiled but still didn't
work (see your email below). now you say that you can't
compile sander on the SP. If you can't compile, how were
you able to increase MAXLESADJ?
Maybe that is why it still exceeds maxlesadj,
you might not have really recompiled it.
Carlos

----- Original Message -----
From: "Vlad Cojocaru" <Vlad.Cojocaru_at_mpi-bpc.mpg.de>
To: "amber list" <amber_at_scripps.edu>
Sent: Saturday, January 31, 2004 5:40 AM
Subject: AMBER: sander.LES on IBM SP cluster
 
The next step was to do the same thing on an the IBM cluster so that I
can run parrallel. I incresed the same MAXLESADJ to 1.000.000 and then I
recompiled ...move the new executables to ${AMBERHOME}/exe dir. and then
run the simulation again.

But to my surprise I got the same error message: EXCEEDED MAXLESADJ!

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