AMBER Archive (2009)

Subject: [AMBER] rectangular box with PME problem

From: Ivan Gladich (igladich_at_purdue.edu)
Date: Mon Nov 09 2009 - 16:18:16 CST

Dear Amber users
  I am running a simple ions solution in water with AMBER10.
After an equilibration run at constant pressure, I have tried to
introduce an interface in my system.
My equilibration runs well in parallel and in serial. without problem.

To introduce an interface, I have increased the z-dimension of my box in
the previous restrt file and then I have used it as a new initial
configuration file. After that I have run a constant volume simulation
with 8 processor in a single node, in a linux opteron machine.

I have the following error:

At line 2763 of file _ew_setup.f
Fortran runtime error: Bad value during integer read
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 10659 on
node compute-0-20.local exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------

I went to /scr/sander/_ew_setup.f, at line 2763 there is the beginning
of a subroutine

subroutine pmesh_kspace_setup( &
      prefac1,prefac2,prefac3,fftable, &
      nfft1,nfft2,nfft3,order,sizfftab,sizffwrk,opt_infl,ew_type)

The interesting thing is that, if I run the same thing in serial, there
is no problem.

Did anybody found a similar problem?
Thanks for the collaboration: any help or hint are appreciate

-------
Ivan Gladich, Ph.D.

Dreyfus Postdoctoral Fellow
Department of Chemistry
Purdue University
560 Oval Drive, box 140
West Lafayette
IN 47906 USA

Room: 265C
Tel:765-494-5225
e-mail: igladich_at_purdue.edu
web page: http://web.ics.purdue.edu/~igladich/

--------

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