Hi,

Can anyone cross check it? If so, how?

Or, should we ask the system administrator?

Thanks,
Subashini.K

On Fri, Aug 11, 2017 at 4:37 PM, Gowtham <g...@mtu.edu> wrote:

>
> Is the folder, /usr/local/gromacs, shared across all nodes in your cluster?
>
>
> On Fri, Aug 11, 2017 at 1:59 AM Subashini K <subashinik2...@gmail.com>
> wrote:
>
>> Hi,
>>
>> (1) GROMACS is installed in /usr/local/gromacs/bin/
>>
>> Not in root as I mentioned earlier.
>>
>> (2) When I gave
>>
>>
>> #!/bin/bash
>> #$ -S /bin/bash
>> #$ -cwd
>> #$ -N smp1
>> #$ -l h_vmem=1G
>> usr/local/gromacs/bin/gmx mdrun -ntmpi 1 -ntomp 8 -v -deffnm eq
>>
>> I got the same error again.
>>
>> But, when I run it directly my login node,   gmx mdrun -ntmpi 1 -ntomp 8
>> -v -deffnm eq the command works fine.
>>
>>
>> I realize, the problem lies in my scripiting. How to fix it? Is there any
>> special method to set the path in the above submit.sh file?
>>
>> Executable:   /usr/local/gromacs/bin/gmx
>> Library dir:  /usr/local/gromacs/share/gromacs/top
>>
>>
>> Can anyone help me?
>>
>> Thanks,
>> Subashini.K
>>
>>
>> --
>
> Gowtham, PhD
> Director of Research Computing, IT
> Adj. Asst. Professor, ECE and Physics
> Michigan Technological University
>
> (906) 487-4096
> http://it.mtu.edu
> http://hpc.mtu.edu
>
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