Folding Forum

Thanks for the heads up, @tchiers and @toTOW!
We'll look into a solution.

~ John Chodera // MSKCC

Projects 13462 and 13463 are moving to full FAH for COVID Moonshot Sprint 12 shortly, which aims to help prioritize the final stages of synthesis for the first-generation SARS-CoV-2 focused compounds for the COVID Moonshot. Project 13462 simulates the small molecule antiviral bound to the SARS-CoV-2...

In order to continue to deliver performance improvements to core22, we are testing Project 17111, which contains a variety of short work units with varying workloads. These will be used for benchmarking purposes, enabling us to track how well optimizations are providing real-world performance improv...

We've completed testing, so you likely won't see more 17110 WUs. Core22 0.0.20 rollout will occur soon, and should deliver some performance enhancements! These are indeed intended to be short test / benchmark WUs whose purpose is to test a wide variety of workloads to make sure no errors pop up and ...

We are now testing core22 0.0.20 with project 17110 to assess stability and performance before rolling it out to full FAH. This is the first core22 core release featuring OpenMM 7.7.0, which provides performance improvements and many new science features! https://github.com/openmm/openmm/releases/ta...

Update: It looks like I can't halt the corrupted RUNs from being sent out, so I am halting the project.

We still got a large amount of useful data, and I will set up and test Sprint 12 over the weekend so we're ready to launch Monday!

Enormous thanks, all!

~ John Chodera // MSKCC

Folks: Huge apologies for the issues here. An unexpected event appears to have corrupted some of the `system` or `state` XML files that are packaged up into WUs of some RUNs < 1000. These were not intended to be sent out, but WUs were sent out when I increased the number of CLONEs without realizing ...

These failures seem to be confined to a couple of specific machines, so we're continuing with the Sprint as planned and will try to contact the team running them.

~ John Chodera // MSKCC

We're investigating a number of failures that end with: Performing initial sanity checks before starting work... Comparing forces and energies between initial State and CPU... Comparing forces and energies between GPU and CPU... ERROR:Discrepancy: Forces are blowing up! 0 0 and will have an update o...

Projects 13458 and 13459 are moving to full FAH for COVID Moonshot Sprint 11, which aims to quickly prioritize modifications to spirocyclic scaffolds for synthesis. Project 13458 simulates the small molecule antiviral bound to the SARS-CoV-2 Mpro dimer in solution, and is aimed at "wide" G...

Hi all! We're planning to roll out core22 0.0.18 to all FAH projects on Mon 15 Nov. This version is built from OpenMM 7.6.0, the latest and most performant release of OpenMM: http://openmm.org We have used CUDA Toolkit 11.2 for these builds in order to support the latest, fastest NVIDIA GPUs. This m...

We're attempting to build core22 0.0.16 with updated CUDA 11.2, which should restore CUDA functionality for RTX 30x0s. Will aim to test later this week if we don't run into trouble with the automated build. Surprisingly, 0.0.13---which @Neil-B and others report _did_ successfully use CUDA on RTX 30x...

> Wait - Do I have to manually download new core versions? Just checked and still running on 0.0.13 Cores are automatically downloaded when needed by the project, but recent infrastructure updates now let us ensure that projects can set which core version they use for reproducibility and reliability...

Thanks to everyone who helped us test the new core22 0.0.15! Things appear to be working well so far, with three issues noted that we're working on addressing in subsequent updates: * A number of failures occurred because the client attempted to assign an AMD CPU with AMD-APP OpenCL drivers installe...

We have a fix for this in core22 0.0.15 that we're testing internally right now and hope to roll out in the next couple of days. Thanks so much for your patience, everyone!

~ John Chodera // MSKCC