Hello,
My PI has recently purchased Amber16 and I am attempting to run GPU accelerated MD using pmemd, as non-GPU pmemd is giving me at most 10 ns/day for my simulation. Is it possible to use GPU accelerated pmemd on MacOS High Sierra Version 10.13.1 (17B1003)? I have an Intel HD Graphics 630 1536 MB. I’ve already configured, installed, and tested AmberTools17 as well as Amber16 by following the instructions in the manual I was able to successfully install GPU accelerated pmemd using “./configure -macAccelerate clang", followed by "make install” and “make test”. However when I enter “pmemd.cuda” into the terminal, I am told "command not found”. Thank you in advance.
Regards,
Kadir Ozcan
The information contained in this transmission contains privileged and confidential information. It is intended only for the use of the person named above. If you are not the intended recipient, you are hereby notified that any review, dissemination, distribution or duplication of this communication is strictly prohibited. If you are not the intended recipient, please contact the sender by reply email and destroy all copies of the original message.
CAUTION: Intended recipients should NOT use email communication for emergent or urgent health care matters.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 29 2018 - 12:30:03 PDT
