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.purdue.edu
web page: http://web.ics.purdue.edu/~igladich/
--------
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Nov 09 2009 - 14:30:03 PST
