ORCA GPUs

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

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

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:20:18 CST