asedova
Hi all- Problems on Summit again. Latest clone won't build with gcc 6.4 at all, problems that look like this: ``` /ccs/home/adaa/HHSuite/hh-suite/lib/simde/simde/x86/sse2.h:4253:62: error: invalid parameter combination for AltiVec intrinsic r_.altivec_i16...
Hi, I am trying to troubleshoot performance of hhblits on cluster and supercomputer resources at the ORNL OLCF. We are finding that the newest version is running really slowly despite...
Hi all- I am rebuilding CP2K on Summit after our OS upgrade. In August, I had a well running build using git:678222b. Now during the build, I error out with...
**Is your feature request related to a problem? Please describe.** Using LAMMPS can be a bit of a pain. **Describe the solution you'd like** OpenMM is a really easy to...
Excited to see the ANI interface. I wonder how hard it would be to interface with NEQUIP? https://github.com/mir-group/nequip It's also PyTorch based and gets really exceptional performance on condensed matter...