[AMBER] Unit 5 Error on OPEN:mdin on clustuer with pmemd.cuda

From: Meng Wu <wumeng.shanghaitech.edu.cn>
Date: Sun, 24 Jun 2018 09:23:11 +0000

Dear all,

   I am trying to install the Amber16 software on our cluster under the guidance of amber16 manual, everything seems OK in the install process until I submitted job script and got 'Unit 5 Error on OPEN:mdin, STOP PMEMD Terminated Abnormally! ' Here is my job script:

#PBS -N start20-01
#PBS -l nodes=1:ppn=1:gpus=1
#PBS -S /bin/bash
#PBS -j oe
#PBS -q sist-pub

export LD_LIBRARY_PATH=/usr/local/cuda-8.0/lib64



$AMBERHOME/bin/pmemd.cuda -O -i 07_Prod.in -o 07_Prod.out -p start20.prmtop -c 05_Back.rst -r 07_Prod.rst -x 07_Prod.nc -ref 05_Back.rst

    Does it means something wrong with my installing? I have tried to use sander in the login node and it could run normally. I am very appreciated if anybody could give me some advice.

All the best,
Meng Wu

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Received on Sun Jun 24 2018 - 02:30:02 PDT
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