Re: AMBER: sander.LES on IBM SP cluster

From: Vlad Cojocaru <>
Date: Sat, 31 Jan 2004 20:20:56 +0100

 I forgot one detail...the first recompilation with incresed MAXLESADJ
was done by my boss. When I've seen that it still doesnt work I decided
to compile a version for my own use since I wanted to modify rdparm.f
also (to add the write statement that you suggested). That's how I got
into these compilation problems now. Since is weekend boss is not
here ...but I still want to make this work.
   Thanks anyway for help and sorry for the confusion.
all the best

Carlos Simmerling wrote:

> 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" <>
> To: "amber list" <>
> 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!

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 - 19:53:01 PST
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