Amber/CoCo workflow does not use parallel version of pmemd

radical-cybertools / ExTASY

MDEnsemble

Other

1 stars 1 forks source link

Amber/CoCo workflow does not use parallel version of pmemd #97

Closed CharlieLaughton closed 9 years ago

CharlieLaughton commented 9 years ago

When running on stampede, the Amber/CoCo workflow uses the serial version of pmemd, rather than the parallel version (pmemd.MPI). I don't know if this is also the case on Archer.

vivek-bala commented 9 years ago

This has been implemented in devel now. 9b4e73f8bc4cf1874059a4cf9aff723714b8ab1f

oleweidner commented 9 years ago

This doesn't work on Stampede yet. Vivek will open a ticket with TACC.

vivek-bala commented 9 years ago

Fixed in devel.