Re: ORCA GPUs

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Fri Nov 02 2018 - 13:04:20 CDT

Yep, that worked Thanks! . So, I read that the GPU won't help if MOZYME is called. Are you able to explain that?

Kelly L. McGuire

PhD Scholar

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

________________________________
From: Gerard Rowe <GerardR_at_usca.edu>
Sent: Friday, November 2, 2018 11:56:39 AM
To: McGuire, Kelly; namd-l_at_ks.uiuc.edu
Subject: Re: ORCA GPUs

The CUDA-enabled version of NAMD is only able to use CUDA acceleration for pure MD simulations, and it doesn't allow for CUDA-MM during a QM/MM calculation. You only want CUDA enabled for the QM portion, which is called independently by MOPAC (as long as you have the GPU enabled binaries installed). When launching (GPU-QM)/MM calculations, you need to call the multicore NAMD binary without CUDA support. It's a bit confusing.

________________________________
From: McGuire, Kelly <mcg05004_at_byui.edu>
Sent: Friday, November 2, 2018 1:04:48 PM
To: Gerard Rowe; namd-l_at_ks.uiuc.edu
Subject: Re: ORCA GPUs

Hey Gerard, ok so I downloaded the CPU+GPU MOPAC 2016 and installed it. I also have NAMD 2.13b2 CUDA. I just tried running a MOPAC QM/MM job, and I get the error:

FATAL ERROR: QM forces not compatible with CUDA

I have my paths set to the correct NAMD and MOPAC, what else could be wrong?

Kelly L. McGuire

PhD Scholar

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

________________________________
From: Gerard Rowe <GerardR_at_usca.edu>
Sent: Friday, November 2, 2018 8:14:41 AM
To: namd-l_at_ks.uiuc.edu; McGuire, Kelly
Subject: Re: ORCA GPUs

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.

-Gerard

________________________________
From: owner-namd-l_at_ks.uiuc.edu <owner-namd-l_at_ks.uiuc.edu> on behalf of McGuire, Kelly <mcg05004_at_byui.edu>
Sent: Thursday, November 1, 2018 9:48:47 PM
To: namd-l_at_ks.uiuc.edu
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

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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