Parallelize equilibration using `gmx mdrun -multidir`

Question

Parallelize equilibration using `gmx mdrun -multidir`

luancarvalhomartins opened this issue a year ago · 0 comments

luancarvalhomartins commented a year ago

Currently, the equilibration step is run serial, each λ window at time. This is slow and may lead to crashes (eg, #84 and #97). To fix that, equilibration should be run using gmx mdrun -multidir.

I am writing that code in a "dirty" way for now, which means use the current runall.sh logic, changing only the relevant code.

Later, I hope to rewrite the run script from the ground up, including the parallel equilibration.