Relevant ReportsRedmine Issue 156Forum Post 34977 (c39b1 openmm dual-gpu)Description
This patch is to correct high temps/energies seen using CHARMM/OpenMM with multiple GPUs. It can be applied to SVN branch c39b revision 369.
This patch is compatible only with OpenMM versions 6.1 and 6.2
Some users report minimal performance gains (10% - 20%) using multiple GPUs. In addition, some testcases still fail after patching:
The following test cases still report energies that look suspicious and self-report failure. They all make heavy use of OpenMM's CustomNonbondedForce.
OpenMM's GBSAOBC does not yet support multi-gpu and so this testcase throws an apt C++ exception.
Apply this patch only if you absolutely insist on using multiple gpus per CHARMM session.Version Compatibility
The patch file is known to work with CHARMM versions
c39b1 and c39b2
and OpenMM 6.1 and 6.2.0Instructions
Apply the patch from CHARMM root with 'patch -p0 < patch.txt', and then compile/install CHARMM as usual.