Sorry,
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 ...my boss is not
here ...but I still want to make this work.
Thanks anyway for help and sorry for the confusion.
all the best
vlad
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" <Vlad.Cojocaru.mpi-bpc.mpg.de>
> To: "amber list" <amber.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!
>>>
>>>
>>>
--
Vlad Cojocaru
Max Planck Institute for Biophysical Chemistry
Department: 060
Am Fassberg 11, 37077 Goettingen, Germany
tel: ++49-551-201.1327
e-mail: Vlad.Cojocaru.mpi-bpc.mpg.de
home tel: ++49-551-9963204
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sat Jan 31 2004 - 19:53:01 PST
