CHARMM Development Project
Posted By: rau_bio Does Charmm c41 supports OpenMM 7.1 - 04/14/17 11:07 AM
Hello.

I want to obtain an academic version of the Charmm c41. We propose to use the Charmm on NVIDIA Tesla P100 GPU accelerator.
However, I can not find information about the support of Charmm c41 with this hardware. In the documentation of Charmm c41 version for OpenMM module is written that Charmm c41 supporting features for OpenMM 6.3 and 7.0 releases.
But only Openmm 7.1 supports Cuda Toolkit 8.0 which is necessary for use of NVIDIA Tesla P100 GPU accelerator.

Tell me please։
Does the Charmm c41 supports OpenMM 7.1 and can I use Charmm c41b1 on NVIDIA Tesla P100 GPU accelerator?
Are there any benchmarks of use of Charmm c41b1 on NVIDIA Tesla P100 GPU accelerator?

Thank you in advance for your help.
With regards,
Grigor Arakelov.
Posted By: rmv Re: Does Charmm c41 supports OpenMM 7.1 - 04/14/17 02:59 PM
Not in c41, but support for OpenMM 7.1 and CUDA 8 has been added in a development branch with code targeted for the c42b1 release in August 2017. Of course, that's not a guarantee it will be included, but I believe it is likely.
© CHARMM forums