Task 38595975
| Name | p38_A08_A30_r0_2-QUICO_ATM_GAFF2_LOMAP_P38_2-5-6-RND4918_3 |
| Workunit | 31552015 |
| Created | 23 Feb 2026, 20:40:02 UTC |
| Sent | 23 Feb 2026, 20:40:07 UTC |
| Report deadline | 28 Feb 2026, 20:40:07 UTC |
| Received | 24 Feb 2026, 3:35:16 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648982 |
| Run time | 56 sec |
| CPU time | 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,198.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 45.97 MB |
| Peak swap size | 434.46 MB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.5</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-02-24 04:32:18 (590712): wrapper (8.1.26018): starting
2026-02-24 04:32:56 (590712): wrapper: running bin/python (bin/conda-unpack)
2026-02-24 04:32:56 (590712): wrapper: created child process 590740
2026-02-24 04:32:57 (590712): bin/python exited; CPU time 0.206061
2026-02-24 04:32:57 (590712): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-02-24 04:32:57 (590712): wrapper: created child process 590742
2026-02-24 04:33:00 (590712): bin/tar exited; CPU time 2.208895
2026-02-24 04:33:00 (590712): wrapper: running bin/bash (run.sh)
2026-02-24 04:33:00 (590712): wrapper: created child process 590746
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/10/bin
+++ dirname /var/lib/boinc/slots/10/bin
++ local full_path_env=/var/lib/boinc/slots/10
+++ basename /var/lib/boinc/slots/10
++ local env_name=10
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/10
++ CONDA_PREFIX=/var/lib/boinc/slots/10
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/10/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(10) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/10/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/10/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/10:/var/lib/boinc/slots/10/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/10:/var/lib/boinc/slots/10/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/10/tmp
+ TMP=/var/lib/boinc/slots/10/tmp
+ mkdir -p /var/lib/boinc/slots/10/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc/slots/10/tmp
+ FILE=starting_sample
+ '[' -f starting_sample ']'
+ echo 'starting_sample does not exist.'
+ echo 'Install ATM and deps'
+ python -m pip list
+ python -m pip install pyaml -v
WARNING: There was an error checking the latest version of pip.
+ python -m pip install --no-dependencies atom-openmm -v
Running command pip subprocess to install build dependencies
Using pip 24.3.1 from /var/lib/boinc/slots/10/lib/python3.11/site-packages/pip (python 3.11)
Collecting setuptools
Obtaining dependency information for setuptools from https://files.pythonhosted.org/packages/e1/c6/76dc613121b793286a3f91621d7b75a2b493e0390ddca50f11993eadf192/setuptools-82.0.0-py3-none-any.whl.metadata
Downloading setuptools-82.0.0-py3-none-any.whl.metadata (6.6 kB)
Collecting setuptools-scm>=8
Obtaining dependency information for setuptools-scm>=8 from https://files.pythonhosted.org/packages/3d/ea/ac2bf868899d0d2e82ef72d350d97a846110c709bacf2d968431576ca915/setuptools_scm-9.2.2-py3-none-any.whl.metadata
Downloading setuptools_scm-9.2.2-py3-none-any.whl.metadata (7.7 kB)
Collecting packaging>=20 (from setuptools-scm>=8)
Obtaining dependency information for packaging>=20 from https://files.pythonhosted.org/packages/b7/b9/c538f279a4e237a006a2c98387d081e9eb060d203d8ed34467cc0f0b9b53/packaging-26.0-py3-none-any.whl.metadata
Downloading packaging-26.0-py3-none-any.whl.metadata (3.3 kB)
Downloading setuptools-82.0.0-py3-none-any.whl (1.0 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.0/1.0 MB 10.8 MB/s eta 0:00:00
Downloading setuptools_scm-9.2.2-py3-none-any.whl (62 kB)
Downloading packaging-26.0-py3-none-any.whl (74 kB)
Installing collected packages: setuptools, packaging, setuptools-scm
Creating /var/lib/boinc/slots/10/tmp/pip-build-env-0j4prq6y/overlay/bin
changing mode of /var/lib/boinc/slots/10/tmp/pip-build-env-0j4prq6y/overlay/bin/setuptools-scm to 755
Successfully installed packaging-26.0 setuptools-82.0.0 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
/var/lib/boinc/slots/10/tmp/pip-build-env-0j4prq6y/overlay/lib/python3.11/site-packages/setuptools_scm/_integration/version_inference.py:51: UserWarning: version of None already set
warnings.warn(self.message)
running egg_info
writing atom_openmm.egg-info/PKG-INFO
writing dependency_links to atom_openmm.egg-info/dependency_links.txt
writing entry points to atom_openmm.egg-info/entry_points.txt
writing requirements to atom_openmm.egg-info/requires.txt
writing top-level names to atom_openmm.egg-info/top_level.txt
listing git files failed - pretending there aren't any
reading manifest file 'atom_openmm.egg-info/SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'atom_openmm.egg-info/SOURCES.txt'
Running command Preparing metadata (pyproject.toml)
/var/lib/boinc/slots/10/tmp/pip-build-env-0j4prq6y/overlay/lib/python3.11/site-packages/setuptools_scm/_integration/version_inference.py:51: UserWarning: version of None already set
warnings.warn(self.message)
running dist_info
creating /var/lib/boinc/slots/10/tmp/pip-modern-metadata-pyq9fps1/atom_openmm.egg-info
writing /var/lib/boinc/slots/10/tmp/pip-modern-metadata-pyq9fps1/atom_openmm.egg-info/PKG-INFO
writing dependency_links to /var/lib/boinc/slots/10/tmp/pip-modern-metadata-pyq9fps1/atom_openmm.egg-info/dependency_links.txt
writing entry points to /var/lib/boinc/slots/10/tmp/pip-modern-metadata-pyq9fps1/atom_openmm.egg-info/entry_points.txt
writing requirements to /var/lib/boinc/slots/10/tmp/pip-modern-metadata-pyq9fps1/atom_openmm.egg-info/requires.txt
writing top-level names to /var/lib/boinc/slots/10/tmp/pip-modern-metadata-pyq9fps1/atom_openmm.egg-info/top_level.txt
writing manifest file '/var/lib/boinc/slots/10/tmp/pip-modern-metadata-pyq9fps1/atom_openmm.egg-info/SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file '/var/lib/boinc/slots/10/tmp/pip-modern-metadata-pyq9fps1/atom_openmm.egg-info/SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file '/var/lib/boinc/slots/10/tmp/pip-modern-metadata-pyq9fps1/atom_openmm.egg-info/SOURCES.txt'
creating '/var/lib/boinc/slots/10/tmp/pip-modern-metadata-pyq9fps1/atom_openmm-8.4.0.dist-info'
WARNING: Building wheel for atom-openmm failed: [Errno 20] Not a directory: '/dev/null/.cache'
WARNING: There was an error checking the latest version of pip.
ERROR: ERROR: Failed to build installable wheels for some pyproject.toml based projects (atom-openmm)
2026-02-24 04:33:12 (590712): bin/bash exited; CPU time 5.649707
2026-02-24 04:33:12 (590712): app exit status: 0x1
2026-02-24 04:33:12 (590712): called boinc_finish(195)
</stderr_txt>
]]>
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