Dear Gromacs user , I Write Some linux .sh programming to automate grompp and mdrun process in Clustering which is as Follows
Could Any one of you point out the error in following script files ? is it correct or not. #!/bin/bash #! -l nodes=1:ppn=4 # load the modules # preproc source="/usr/local/plumedmpigromacs/bin" GROMPP="/usr/local/plumedmpigromacs/bin/grompp_mpi_d" MDRUN="/usr/local/plumedmpigromacs/bin/mdrun_mpi_d" $GROMPP -f npt_umbrella.mdp -c conf0.gro -p topol.top -n index0.ndx -o 232npt0.tpr -maxwarn 1 -po mdout0.mdp &>/dev/null mpirun -np 4 $MDRUN -deffnm 232npt0 -cpi 232npt0_prev.cpt &>/dev/null #exit # preproc source="/usr/local/plumedmpigromacs/bin" GROMPP="/usr/local/plumedmpigromacs/bin/grompp_mpi_d" MDRUN="/usr/local/plumedmpigromacs/bin/mdrun_mpi_d" $GROMPP -f npt_umbrella.mdp -c conf153.gro -p topol.top -n index153.ndx -o 232npt153.tpr -maxwarn 1 -po mdout153.mdp &>/dev/null mpirun -np 4 $MDRUN -deffnm 232npt153 &>/dev/null #exit Thanks in Advance With Regards S. Vidhya sankar -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
