AMBER Archive (2004)

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

From: Carlos Simmerling (
Date: Sat Jan 31 2004 - 08:27:30 CST

no, that doesn't make sense.
you can go into rdparm.f and look for
the line with MAXLESADJ. maybe you
can add another write statement writing the
values of MAXLESADJ and nlesadj.
This is about line 645 in my amber7.

----- Original Message -----
From: "Vlad Cojocaru" <>
To: "amber list" <>
Sent: Saturday, January 31, 2004 5:40 AM
Subject: AMBER: sander.LES on IBM SP cluster

> 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
> --
> Vlad Cojocaru
> Max Planck Institute for Biophysical Chemistry
> Department: 060
> Am Fassberg 11, 37077 Goettingen, Germany
> tel: ++49-551-201.1327
> e-mail:
> home tel: ++49-551-9963204
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