ORCA GPUs

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Thu Nov 01 2018 - 20:48:47 CDT

• Next message: sesha surya vara prasad reddy karri: "NVIDIA Quadro(R) GV100 card for NAMD studies"
• Previous message: McGuire, Kelly: "Re: ORCA QMMM"
• Next in thread: Gerard Rowe: "Re: ORCA GPUs"
• Reply: Gerard Rowe: "Re: ORCA GPUs"
• Maybe reply: Gerard Rowe: "Re: ORCA GPUs"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

QM/MM with ORCA and MOPAC is working great now with our CPUs. I just tried a QM/MM with ORCA and GPUs, but I get the error:

FATAL ERROR: QM forces are not compatible with CUDA at this time

I am using NAMD 2.13b2 Linux x86 multicore CUDA and ORCA 4.0.1

I thought ORCA/NAMD QM/MM hybrid simulations were compatible with GPUs...

Kelly L. McGuire

PhD Scholar

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

• Next message: sesha surya vara prasad reddy karri: "NVIDIA Quadro(R) GV100 card for NAMD studies"
• Previous message: McGuire, Kelly: "Re: ORCA QMMM"
• Next in thread: Gerard Rowe: "Re: ORCA GPUs"
• Reply: Gerard Rowe: "Re: ORCA GPUs"
• Maybe reply: Gerard Rowe: "Re: ORCA GPUs"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:21:29 CST