(no subject)

Hi, I am performing simulations using reaxff potential. But my simulation stops at

Setting up verlet run and won’t progress further rather eat up the memory and finally cancels the run by saying

slurmstepd: Job 29300 exceeded memory limit (22894480 > 20971520), being killed
slurmstepd: Exceeded job memory limit

Here, I attach the necessary files to reproduce the same.

Thank you.

lmp_control (1010 Bytes)

param.qeq (50 Bytes)

ffield.reax.BN (3.58 KB)

in.reaxff (358 Bytes)

bn_singlesheet.data (257 KB)

Hi Adupa,
I can see lots of errors in your input script. One example is “fix 1 all nve temp 50 50 100” (please see the documentation of fix nve).
I suggested you read the lammps documentation and try out the example (especially for ReaxFF as you were interested in it).

look at the box dimensions of your data file: 1\AA x 1\AA x 1\AA??
looks like you carelessly converted a coordinate file without simulation box information to a data file without setting the box.

axel.

Thank you all, I will check it.