Hi, I'm running gromacs-4.0.3 on a cluster. I am testing gromacs on it. We are currently getting this error when I run with 4 nodes with one dedicated to PME calculations.
Back Off! I just backed up md.log to ./#md.log.5# Reading file ionsol_minim96-1.tpr, VERSION 4.0.3 (single precision) ------------------------------------------------------- Program mdrun, VERSION 4.0.3 Source code file: network.c, line: 357 Routine should not have been called: gmx_bast ------------------------------------------------------- "I'll Match Your DNA" (Red Hot Chili Peppers). Here is my job that I'm submitting to the cluster. #PBS -N ionsol_karri #PBS -l walltime=24:00:00 #PBS -l nodes=4:ppn=4:quad #PBS -j oe module load mpich module load gromacs-4.0.3 cd /home/srk18/newplcre/ mpirun -nodes 4 /usr/local/gromacs/gromacs-4.0.3/bin/mdrun -npme 1 -s ionsol_minim96-1.tpr -o finminim96_traj.trr -x finminim96_traj.xtc -c final_minim.g96 -e enermin_fin.edr -cpo state96.cpt When discussing the installation of gromacs earlier with the cluster admin, he sent the following message: >I remember I seeing your error (not the present error) while I tried to make the dynamic version of the GROMACS. So I used the --enable-static while building parallel version of the GROMACS. That build the executable and most of the inbuilt test were successful. If you think we need dynamic build let me know, I might have to struggle a bit. Also It would be good if you share information you have regarding building. Do you folks have any idea as to how to fix the above error? Thanks, Sashank Karri
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