diff --git a/CHANGES b/CHANGES index e1db6771..b24c60dd 100644 --- a/CHANGES +++ b/CHANGES @@ -24,6 +24,8 @@ orbeckst, VOD555 found. Either supply the name of the right checkpoint file or do not use -append": mdpow.run.runMD_or_exit() does not anymore add -append to GROMACS invocation (#128) +* Configuration setting mdrun.maxthreads now also applies to energy + minimization with mdpow-equilibrium.py/mdpow.run() (#119) 2017-05-02 0.6.1 diff --git a/mdpow/run.py b/mdpow/run.py index 4b1f3cde..6739d701 100644 --- a/mdpow/run.py +++ b/mdpow/run.py @@ -220,11 +220,12 @@ def equilibrium_simulation(cfg, solvent, **kwargs): if S.journal.has_not_completed("energy_minimize"): maxwarn = cfg.getint("setup", "maxwarn") or None prm = cfg.get("setup", "prm") or None + maxthreads = cfg.get('mdrun', 'maxthreads') or None, S.topology(itp=cfg.getpath("setup", "itp"), prm=prm) S.solvate(struct=cfg.getpath("setup", "structure"), bt=cfg.get("setup", "boxtype"), maxwarn=maxwarn) - S.energy_minimize(maxwarn=maxwarn) + S.energy_minimize(maxwarn=maxwarn, mdrun_args={'nt': maxthreads}) checkpoint('energy_minize', S, savefilename) else: logger.info("Fast-forwarding: setup + energy_minimize done")