Dear all i am new in gromacs. i have installed gromacs-3.3.3 in our cluster(mpi is already there) with parallel version (using the following command):
make clean ./configure --enable-mpi --disable-nice --program-suffix="_mpi" make mdrun make install-mdrun it went fine. but when i ran the command - qsub pbs_submit it's the pbs_submit file: #This is a PBS script for Parallel Jobs #!/bin/bash -f #PBS -l nodes=2:ppn=2 #PBS -o /home/anupam/MD/lyd #PBS -e /home/anupam/MD/lyd #PBS -q default cd /home/anupam/MD/lyd mpirun grompp -f em.mdp -p topol.top -c solvated.gro -np 4 -o em.tpr mpirun mdrun_mpi -v -deffnm -np 4 em but it's not doing anything,except writing this: totalnum=3 numhosts=2 there are not enough hosts on which to start all processes totalnum=3 numhosts=2 there are not enough hosts on which to start all processes can you help me out? thanks in adavnce anupam -- Science is facts; just as houses are made of stone, so is science is made of facts; but a pile of stones is not a house, and a collection of facts is not necessarily sciece. Anupam Nath Jha Ph. D. Student Saraswathi Vishveshwara Lab Molecular Biophysics Unit IISc,Bangalore-560012 Karnataka Ph. no.-22932611 -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
