AMBER: sander.LES on IBM SP cluster

From: Vlad Cojocaru <>
Date: Sat, 31 Jan 2004 11:40:56 +0100

Dear Ambers,
   I am trying to run LES with PME on an IBM SP cluster. The last
problem that I had was this message:
LES parameters were found

Then I went to the les.h code and I changed the parameter from 100.000
to 1.000.000, but this only on my local machine. Then the sander.LES
program is running properly on my machine. I got this number : 585570
LES atom pairs require adjustment. So I guessed that MAXLESADJ
represents the maximum no. of LES atom pairs that require adjustment.

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!

Did somebody ever encounter such a problem? If yes I would appreciate a
small explanation about it.
Thank you very much

Vlad Cojocaru 
Max Planck Institute for Biophysical Chemistry 
Department: 060 
Am Fassberg 11, 37077 Goettingen, Germany 
tel: ++49-551-201.1327 
home tel: ++49-551-9963204  
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Received on Sat Jan 31 2004 - 10:53:00 PST
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