From 6de5a380c8f098746843d5c269920f99f06d93cf Mon Sep 17 00:00:00 2001 From: David Dotson Date: Thu, 11 Jul 2024 10:58:58 -0700 Subject: [PATCH 1/2] Increment compute env to use cudatoolkit 11.8 We've experienced frequent errors with using OpenMM 8.1.1: openmm.OpenMMException: Error initializing FFT: 5 and the culprint may be `cudatoolkit` 11.7: https://github.com/pytorch/pytorch/issues/88038 In an attempt to address this, pinning to the latest `cudatoolkit` available on `conda-forge` as of this writing (11.8) to see if these errors drop in frequency. --- devtools/conda-envs/alchemiscale-compute.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/conda-envs/alchemiscale-compute.yml b/devtools/conda-envs/alchemiscale-compute.yml index 56b21cef..785ba93f 100644 --- a/devtools/conda-envs/alchemiscale-compute.yml +++ b/devtools/conda-envs/alchemiscale-compute.yml @@ -6,7 +6,7 @@ channels: dependencies: - pip - python =3.10 - - cudatoolkit <=11.7 # many actual compute resources are not yet compatible with cudatoolkit >=11.8 + - cudatoolkit =11.8 # many actual compute resources are not yet compatible with cudatoolkit >=11.8 # alchemiscale dependencies - gufe=0.9.5 From 730fd26bb58a2a57f2c964114b9ae8d43f1ca716 Mon Sep 17 00:00:00 2001 From: David Dotson Date: Thu, 11 Jul 2024 11:39:22 -0700 Subject: [PATCH 2/2] Removing comment in env on cudatoolkit 11.8 compatibility with compute resources --- devtools/conda-envs/alchemiscale-compute.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/conda-envs/alchemiscale-compute.yml b/devtools/conda-envs/alchemiscale-compute.yml index 785ba93f..c0f371d2 100644 --- a/devtools/conda-envs/alchemiscale-compute.yml +++ b/devtools/conda-envs/alchemiscale-compute.yml @@ -6,7 +6,7 @@ channels: dependencies: - pip - python =3.10 - - cudatoolkit =11.8 # many actual compute resources are not yet compatible with cudatoolkit >=11.8 + - cudatoolkit =11.8 # alchemiscale dependencies - gufe=0.9.5