AMBER Archive (2009)

Subject: Re: [AMBER] Unit 5 Error on OPEN:mdin on clustuer with mpirun

From: Ye MEI (ymei_at_itcc.nju.edu.cn)
Date: Tue Feb 03 2009 - 11:12:54 CST

try:

mpirun -np 256 -maxtime 1500 "$AMBERHOME/exe/sander.MPI -O -i
gb_md1_nocut.in -o fzd9_gb_md1_nocut.out -c fzd9_gb_init_min.rst -p
fzd9.prmtop -r fzd9_md1_nocut.rst -x fzd9_gb_md1_nocut.mdcrd </dev/null
"

Ye

On 2/3/2009, "drugdesign" <drugdesign_at_yandex.ru> wrote:

>Dear Amber users,
>I'am trying to run Amber 10 on cluster:
>
>mpirun -np 256 -maxtime 1500 $AMBERHOME/exe/sander.MPI -O -i
>gb_md1_nocut.in -o fzd9_gb_md1_nocut.out -c fzd9_gb_init_min.rst -p fzd9.prmtop -r fzd9_md1_nocut.rst -x fzd9_gb_md1_nocut.mdcrd
>
>or
>
>mpirun -np 256 -maxtime 1500 sander.MPI -O -i gb_md1_nocut.in -o fzd9_gb_md1_nocut.out -c fzd9_gb_init_min.rst -p fzd9.prmtop -r fzd9_md1_nocut.rst -x fzd9_gb_md1_nocut.mdcrd
>
>Input files are in my home folder.
>I've got mdout file with error (and no fzd9_gb_md1_nocut.out file):
>
> Unit 5 Error on OPEN:mdin
>
>
>I've pointed to gb_md1_nocut.in by -i flag, but looks like sander still looks for mdin?
>
>Best regards,
>Andrew
>
>
>
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>

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