Opened 3 months ago

Closed 3 months ago

#18184 closed defect (fixed)

ChimeraX build on Windows fails due to pip check OpenMM nvidia requirements

Reported by: Tom Goddard Owned by: Zach Pearson
Priority: high Milestone:
Component: Build System Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

ChimeraX build from scratch on Windows with current source fails because the pip check at the end finds nvidia requirements missing for OpenMM.

home/goddard/ucsf/chimerax/ChimeraX.app/bin/python.exe -I -m pip check
openmm-cuda-12 8.2.0 requires nvidia-cuda-cupti-cu12, which is not installed.

openmm-cuda-12 8.2.0 requires nvidia-cuda-nvcc-cu12, which is not installed.

openmm-cuda-12 8.2.0 requires nvidia-cuda-nvrtc-cu12, which is not installed.

openmm-cuda-12 8.2.0 requires nvidia-cuda-runtime-cu12, which is not installed.

openmm-cuda-12 8.2.0 requires nvidia-cufft-cu12, which is not installed.

make[1]: * [Makefile:38: install] Error 1
make[1]: Leaving directory '/home/goddard/ucsf/chimerax'
make: * [Makefile:239: build-from-scratch] Error 2

Attachments (2)

METADATA.orig​ (343 bytes ) - added by Tom Goddard 3 months ago.
METADATA.rej​ (581 bytes ) - added by Tom Goddard 3 months ago.

Download all attachments as: .zip

Change History (6)

comment:1 by Zach Pearson, 3 months ago 

The last nightly build worked. Have you pulled since yesterday?

comment:2 by goddard@…, 3 months ago 

Pulled just a few hours ago right before making the build.

comment:3 by Tom Goddard, 3 months ago

I just tried a build from scratch again with develop branch commit from 1 hour ago (dbbc18d63d435445b2743a023fa2d5df76eb375d) and pip check still fails at the end of the build with the same openmm-cuda nvidia dependencies listed. This is on vizvault.cgl.ucsf.edu (Windows 11). Looking at the openmm-cuda package meta data shows a patch that was supposed to remove the nvidia dependencies failed:

  /home/goddard/ucsf/chimerax/ChimeraX.app/bin/Lib/site-packages/OpenMM_CUDA_12-8.2.0.dist-info:
  drwxr-xr-x 1 goddard None     0 Jul 14 16:37 .
  drwxr-xr-x 1 goddard None     0 Jul 14 16:47 ..
  -rwxr-xr-x 1 goddard None     4 Jul 14 16:36 INSTALLER
  -rwxr-xr-x 1 goddard None   343 Jul 14 16:36 METADATA
  -rwxr-xr-x 1 goddard None   343 Jul 14 16:37 METADATA.orig
  -rw-r--r-- 1 goddard None   581 Jul 14 16:37 METADATA.rej
  -rwxr-xr-x 1 goddard None 33927 Jul 14 16:36 RECORD
  -rwxr-xr-x 1 goddard None     0 Jul 14 16:36 REQUESTED
  -rwxr-xr-x 1 goddard None    91 Jul 14 16:36 WHEEL
  -rwxr-xr-x 1 goddard None    28 Jul 14 16:36 dependency_links.txt
  -rwxr-xr-x 1 goddard None     1 Jul 14 16:36 top_level.txt

I'll attach METADATA.orig and METADATA.rej. Possibly the problem is non-matching line endings.

by Tom Goddard, 3 months ago

Attachment: METADATA.orig​ added

by Tom Goddard, 3 months ago

Attachment: METADATA.rej​ added

comment:4 by Zach Pearson, 3 months ago

Resolution: → fixed
Status: assigned → closed

This has been fixed in recent builds.

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