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
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