AMBER Archive (2002)

Subject: Re: error in rMD

From: Guanglei Cui (cuigl_at_morita.chem.sunysb.edu)
Date: Fri Jun 28 2002 - 08:22:35 CDT

Hi, Monica,
    It seems your script to run sander is not correct. If you can attach
your script, it'll help to solve this problem.

Guanglei

On Fri, 2002-06-28 at 09:35, Monica wrote:
> Dear Amberusers,
>
> I am running constant temp molecular dynamics on DNA
> hexamer.
> My input file is :
> -----------------------------------------
> &cntrl
> imin=0, ntx=4, nstlim=50000,
> temp0=300.0, tempi=300.0, igb=3
> ntt=1, ntb=0, ntf=1, nmropt=1, vlimit=20,
> ntpr=1000, ntt=1, ntwx=5000, ntwv=5000, ntwe=5000,
> cut=10.0, scee=1.2,
> &end
> #
> #HEATING AT CONSTANT TEMPERATURE OF 300 K
>
> &wt type='TEMP0', istep1=0,istep2=50000,value1=300.,
> value2=300., &end
> &wt type='REST', istep1=0,istep2=200,value1=0,
> value2=0, &end
> &wt type='REST', istep1=201,istep2=1000,value1=0.0,
> value2=20.0, &end
> &wt type='REST', istep1=1001,istep2=50000,value1=20.0,
> value2=20.0, &end
> &wt type='END' &end
> LISTOUT=POUT
> DISANG=RST1
> Group input for restrained atoms
> 1.0
> RES 1 12
> END
> END
> ------------------------------------------------------------------
> When I run MD using this input file then it gives
> following error:
> Unit 5 Error on OPEN: mdin
> can't close stderr: [1001] illegal unit number
> logical unit 0, named 'stderr'
> Abort (core dumped) /usr/ccs/bin/make/-i: Not a directory
> ----------------------------------------------------------------
> Please advice.
>
> Thanking you
>
> Monica
> Deptt Biosci Biotech
> IIT, Roorkee
> 

-- 
Guanglei Cui
Dept. of Chemistry
SUNY at Stony Brook
Stony Brook, NY 11790