[lammps-users] Energy minimization speed

Hello Everyone,

I am running some Molecular mechanics problems where I apply some
forces to the specimen in many small steps. Then, I run the minimize
command to get the stable positions of atoms. I use the CG method. The
problem is that the CG method seems to very slow. I tried to lower the
convergence tolerance and this leads to meaningless simulations. I
also tried to use another method of energy minimization such as
quickmin which does not give me results either. Please advice me how
I can make the minimization process to run faster.

The brief overview of the model:

3 Dimensional
LJ potential
lattice fcc
For a solid brittle material.

Computer Specifications: 24 Cores (4 nodes, AMD opteron) with 32GB
memory per Node.

Best Regards

Slow in what way? Lots of iterations? If so,
then reduce your tolerance. Play with various
minimization options described in the doc page.