AMBER Archive (2009)

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

From: drugdesign (drugdesign_at_yandex.ru)
Date: Tue Feb 03 2009 - 11:03:20 CST

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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