I have compiled LAMMPS (31 Oct 2010 version) on both my workstation and our institutes cluster system. Both are compiled with the same FFTW2 package. I have tried running a small code for the equilibration of 906 water molecules. The initial structure was created in three steps. First, the .pdb file was created using PACKMOL software (with 2 Angstrom tolerance between molecules). Then, using this .pdb file, a .psf file was created using vmd and finally the structure file for lammps (waternew.txt) was created using the topotools package.
The code runs well in the workstation but gets killed in the cluster (with the error:caused collective abort of all ranks exit status of rank 0: killed by signal 9). Could anyone point out as to what is going wrong?Could it be because of the high initial energy? I am attaching the code and the first few lines of the log files from both the workstation and the cluster herewith.
waternew.txt (197 KB)
in.waterbulk (2.46 KB)
log.workstation (3.85 KB)
log.cluster (1.34 KB)