Hi Jordan,
Using --enable-avx-safe-mode seems to have solved the problem - thanks!
There is a small difference between energies and forces from the start of the calculation; this persists for 6 MD steps at which point the forces begin to diverge.
Search found 2 matches
- Mon Oct 17, 2016 12:36 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configuration's effect on optimization [SOLVED]
- Replies: 2
- Views: 5751
- Thu Oct 06, 2016 5:07 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configuration's effect on optimization [SOLVED]
- Replies: 2
- Views: 5751
Configuration's effect on optimization [SOLVED]
I have two builds of 8.0.8, one on a local machine and one on a HPC cluster. When performing structural optimization using ionmov = 2, sometimes the local build is able to complete the optimization normally but the cluster build shows worsening SCF convergence with each MD step and then crashes. I'v...