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. <br><br>Back Off! I just backed up md.log to ./#md.log.5#<br>
Reading file ionsol_minim96-1.tpr, VERSION 4.0.3 (single precision)<br><br>------------------------------<div id=":10c" class="ii gt">-------------------------<br>Program mdrun, VERSION 4.0.3<br>Source code file: network.c, line: 357<br>
<br>Routine should not have been called:<br>
gmx_bast<br>-------------------------------------------------------<br><br>"I'll Match Your DNA" (Red Hot Chili Peppers).<br><br>Here is my job that I'm submitting to the cluster.<br><br>#PBS -N ionsol_karri<br>
#PBS -l walltime=24:00:00<br>#PBS -l nodes=4:ppn=4:quad<br>#PBS -j oe<br><br>module load mpich<br>module load gromacs-4.0.3<br>cd /home/srk18/newplcre/<br>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<br>
<br>When discussing the installation of gromacs earlier with the cluster admin, he sent the following message: <br><br>>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.<br><br>Do you folks have any idea as to how to fix the above error?<br><br>Thanks,<br><font color="#888888">Sashank Karri</font></div>