From: Gerard Rowe (
Date: Fri Nov 02 2018 - 09:14:41 CDT

The NAMD side of things won't benefit from CUDA in a QM/MM situation because the bottleneck is the QM calculation. MOPAC does support GPU acceleration for systems after a certain atom number cutoff (100+, I think). If you want a GPU accelerated QM/MM calculation, you need to use the conventional NAMD build and specify the GPU accelerated MOPAC in the QM setup. Orca doesn't have GPU support at this time.


From: <> on behalf of McGuire, Kelly <>
Sent: Thursday, November 1, 2018 9:48:47 PM
Subject: namd-l: ORCA GPUs

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


Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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