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 <[email protected]> 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 <[email protected]> > 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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