Search found 339 matches

by JohnChodera
Wed Dec 21, 2022 12:36 am
Forum: GPU Projects and FahCores
Topic: AMD 6750XT & ROCm OpenCL 5.4.1 & Core22 & Linux libstdc++ conflict
Replies: 11
Views: 14131

Re: AMD 6750XT & ROCm OpenCL 5.4.1 & Core22 & Linux libstdc++ conflict

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

~ John Chodera // MSKCC
by JohnChodera
Mon Feb 14, 2022 4:13 pm
Forum: Announcements - Folding Consortium
Topic: [GPU, Core22] COVID Moonshot Sprint 12: 13462-3 to FAH
Replies: 0
Views: 1783

[GPU, Core22] COVID Moonshot Sprint 12: 13462-3 to FAH

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...
by JohnChodera
Thu Jan 27, 2022 4:05 am
Forum: Announcements - Folding Consortium
Topic: [GPU] PROJ17111 core22 short benchmarking WUs
Replies: 0
Views: 5112

[GPU] PROJ17111 core22 short benchmarking WUs

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...
by JohnChodera
Mon Jan 24, 2022 2:36 am
Forum: V7.6.x Public Release Windows/Linux/MacOS X
Topic: Questions about Project 17110 (benchmarks)
Replies: 6
Views: 2757

Re: Questions about Project 17110 (benchmarks)

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 ...
by JohnChodera
Fri Jan 21, 2022 10:22 pm
Forum: Announcements - Folding Consortium
Topic: core22 0.0.20 limited testing with project 17110
Replies: 0
Views: 4645

core22 0.0.20 limited testing with project 17110

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...
by JohnChodera
Sat Jan 15, 2022 12:06 am
Forum: Issues with a specific WU
Topic: Project 13460 - two bad work units
Replies: 12
Views: 9494

Re: Project 13460 - two bad work units

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
by JohnChodera
Fri Jan 14, 2022 11:40 pm
Forum: Issues with a specific WU
Topic: Project 13460 - two bad work units
Replies: 12
Views: 9494

Re: Project 13460 - two bad work units

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 ...
by JohnChodera
Tue Dec 28, 2021 12:20 pm
Forum: Announcements - Folding Consortium
Topic: [GPU, Core22] COVID Moonshot Sprint 11: 13458-9 to FAH
Replies: 2
Views: 7740

Re: [GPU, Core22] COVID Moonshot Sprint 11: 13458-9 to FAH

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
by JohnChodera
Tue Dec 28, 2021 7:09 am
Forum: Announcements - Folding Consortium
Topic: [GPU, Core22] COVID Moonshot Sprint 11: 13458-9 to FAH
Replies: 2
Views: 7740

Re: [GPU, Core22] COVID Moonshot Sprint 11: 13458-9 to FAH

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...
by JohnChodera
Tue Dec 28, 2021 2:12 am
Forum: Announcements - Folding Consortium
Topic: [GPU, Core22] COVID Moonshot Sprint 11: 13458-9 to FAH
Replies: 2
Views: 7740

[GPU, Core22] COVID Moonshot Sprint 11: 13458-9 to FAH

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...
by JohnChodera
Sun Nov 14, 2021 12:22 pm
Forum: Announcements - Folding Consortium
Topic: core22 0.0.18 widespread rollout on Mon 15 Nov
Replies: 0
Views: 6266

core22 0.0.18 widespread rollout on Mon 15 Nov

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...
by JohnChodera
Tue Aug 10, 2021 4:24 am
Forum: Issues with a specific WU
Topic: WU 13456
Replies: 47
Views: 42935

Re: WU 13456

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...
by JohnChodera
Tue Aug 10, 2021 4:17 am
Forum: GPU Projects and FahCores
Topic: P17106 finished in 10m flat (personal record)
Replies: 10
Views: 16341

Re: P17106 finished in 10m flat (personal record)

> 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...
by JohnChodera
Sun Aug 08, 2021 1:41 am
Forum: GPU Projects and FahCores
Topic: P17106 finished in 10m flat (personal record)
Replies: 10
Views: 16341

Re: P17106 finished in 10m flat (personal record)

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...
by JohnChodera
Sat Aug 07, 2021 12:39 am
Forum: Issues with a specific WU
Topic: WU 13456
Replies: 47
Views: 42935

Re: WU 13456

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