search

uw-cmg / MAST

MAterials Simulation Toolkit for use with pymatgen
17 stars 8 forks source link

Looping Queue Submissions in MAST #376

Closed cmgtam closed 8 years ago

cmgtam commented 10 years ago

In the current MAST–StructOpt interface, users must run mast at least every generation. Normally this is not an issue if the user is evaluating the structures using VASP as the energy calculations will take a long time and so the actual running of mast is not overly burdening. However, if the user is only submitting relatively short LAMMPS calculations to queue each generation, then running mast continuously can be a pain. In development is a version of running mast specified by including ‘LOOPED’ in the calc_method parameter that loops over generations internally and can reduce the burden of calling mast. The trouble with this is that the queue submissions need to be performed on the head node. The current solution is to ssh to the head node from the compute node to submit the new job. However, this may require user passwords and user names on some systems.

cmgtam commented 8 years ago

Will not fix: all future StructOpt development is being handled at https://github.com/uw-cmg/StructOpt_modular.