High Wall Time

LAMMPS LAMMPS General Discussion
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1

Hi all,

I’m running a simulation of ~2500 molecules (2400 water + 40 surfactant + 120 ions) using the OPLS-compatible force field with SHAKE applied to water and long-range electrostatics via pppm. My input script uses:

  • units real, atom_style full
  • bond_style harmonic, angle_style harmonic, dihedral_style opls
  • pair_style lj/cut/coul/long 8.0 10.0
  • kspace_style pppm 1e-5
  • SHAKE on water: fix shake H2O shake 0.0001 20 0 b 1 a 1
  • 3D periodic box (100×100×100 ų)

Despite the relatively small number of molecules, the simulation is extremely slow. Even equilibration with just 5000 steps takes a long time. The performance bottleneck isn’t obvious.
What could be causing such poor performance?

2

You just posted the exact same question under a different account, but fail to improve on providing the information required to asses your problem. We cannot help you with incomplete information.

There is (still) no proof anywhere in your posts, that what you are seeing is poor performance.