AMBER Archive (2004)

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

From: Carlos Simmerling (
Date: Sat Jan 31 2004 - 13:29:23 CST

then maybe it is best to ask him how to get
it to compile since he seems to know.
either that or check his makefile and .cshrc
and so on.

  ----- Original Message -----
  From: Vlad Cojocaru
  Sent: Saturday, January 31, 2004 2:20 PM
  Subject: Re: AMBER: sander.LES on IBM SP cluster

   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:

    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.

    ----- 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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