AMBER Archive (2002)

Subject: Re: problem with amber7 mpi

From: Carlos Simmerling (carlos.simmerling_at_sunysb.edu)
Date: Thu Aug 01 2002 - 07:34:43 CDT

follow the message in the output:

Increase MAX_ISTACK in sizes.h and recompile

then try to run it again.

----- Original Message -----
From: "Bimo Ario Tejo" <bimo7_at_linuxmail.org>
To: <amber_at_heimdal.compchem.ucsf.edu>
Sent: Thursday, August 01, 2002 6:50 AM
Subject: problem with amber7 mpi

> Dear Amber users,
>
> I'm using amber7 mpi and got a problem when doing minimisation. The last
line of output file is:
>
> | PLEVEL = 1: runmd parallelization, no EKCMR
> Exceeding lastist in get_istack
> lastist = 1000000
> top_stk= 975760
> isize = 146364
> request= 1122124
> Increase MAX_ISTACK in sizes.h and recompile
>
> The job is keep running but the output file doesn't change at all even
until 30 hrs. What's wrong? This is my input file:
>
> # Minimization of lpm63oct with explicit solvent
> &cntrl
> imin=1, ntpr=50, ntb=1, igb=0, maxcyc=500, ncyc=100,
> &end
> END
> END
>
> Anybody can help me to solve this problem?
>
> Thank you,
> Bimo
> ITB-Stuttgart
>
>
>
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