Task 38664626
| Name | test_215-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND4490_0 |
| Workunit | 31607764 |
| Created | 24 Oct 2026, 23:50:11 UTC |
| Sent | 24 Oct 2026, 23:50:26 UTC |
| Report deadline | 29 Oct 2026, 23:50:26 UTC |
| Received | 25 Oct 2026, 1:28:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 197 (0x000000C5) EXIT_TIME_LIMIT_EXCEEDED |
| Computer ID | 653360 |
| Run time | 1 hours 26 min 46 sec |
| CPU time | 1 hours 26 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 125,954.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 721.45 MB |
| Peak swap size | 67.81 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
exceeded elapsed time limit 3880.64 (10000000000.00G/2576893.85G)</message>
<stderr_txt>
2026-10-24 20:09:31 (1305165): wrapper (8.1.26018): starting
2026-10-24 20:10:11 (1305165): wrapper: running bin/python (bin/conda-unpack)
2026-10-24 20:10:11 (1305165): wrapper: created child process 1305418
2026-10-24 20:10:12 (1305165): bin/python exited; CPU time 0.283326
2026-10-24 20:10:12 (1305165): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-10-24 20:10:12 (1305165): wrapper: created child process 1305430
2026-10-24 20:10:14 (1305165): bin/tar exited; CPU time 1.133035
2026-10-24 20:10:14 (1305165): wrapper: running bin/bash (run.sh)
2026-10-24 20:10:14 (1305165): wrapper: created child process 1305445
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/186/bin
+++ dirname /var/lib/boinc-client/slots/186/bin
++ local full_path_env=/var/lib/boinc-client/slots/186
+++ basename /var/lib/boinc-client/slots/186
++ local env_name=186
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/186
++ CONDA_PREFIX=/var/lib/boinc-client/slots/186
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/186/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(186) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/186/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/186/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/186:/var/lib/boinc-client/slots/186/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/186:/var/lib/boinc-client/slots/186/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc-client/slots/186/tmp
+ TMP=/var/lib/boinc-client/slots/186/tmp
+ mkdir -p /var/lib/boinc-client/slots/186/tmp
+ echo 'Configure AToM'
+ echo localhost,0:1,1,CUDA,,/var/lib/boinc-client/slots/186/tmp
+ FILE=starting_sample
+ '[' -f starting_sample ']'
+ echo 'starting_sample does not exist.'
+ echo 'Install ATM and deps'
+ python -m pip list
WARNING: The directory '/home/boinc/.cache/pip' or its parent directory is not owned or is not writable by the current user. The cache has been disabled. Check the permissions and owner of that directory. If executing pip with sudo, you should use sudo's -H flag.
+ python -m pip install pyaml==26.2.1 -v
WARNING: The directory '/home/boinc/.cache/pip' or its parent directory is not owned or is not writable by the current user. The cache has been disabled. Check the permissions and owner of that directory. If executing pip with sudo, you should use sudo's -H flag.
+ python -m pip install --no-dependencies atom-openmm==8.4.0 -v
WARNING: The directory '/home/boinc/.cache/pip' or its parent directory is not owned or is not writable by the current user. The cache has been disabled. Check the permissions and owner of that directory. If executing pip with sudo, you should use sudo's -H flag.
Running command pip subprocess to install build dependencies
WARNING: The directory '/home/boinc/.cache/pip' or its parent directory is not owned or is not writable by the current user. The cache has been disabled. Check the permissions and owner of that directory. If executing pip with sudo, you should use sudo's -H flag.
Using pip 24.3.1 from /var/lib/boinc-client/slots/186/lib/python3.11/site-packages/pip (python 3.11)
Collecting setuptools
Obtaining dependency information for setuptools from https://files.pythonhosted.org/packages/ef/55/6dc6d6bb953bdfc52519a0059592c52b6e3b8ad51cf8256dffceb55b0610/setuptools-84.2.1-py3-none-any.whl.metadata
Downloading setuptools-84.2.1-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/da/f5/54538a1f17ea753c42b0928dc2e62986d463f8c393340b9a1e602f2d4dd9/setuptools_scm-10.3.4-py3-none-any.whl.metadata
Downloading setuptools_scm-10.3.4-py3-none-any.whl.metadata (6.7 kB)
Collecting vcs-versioning<3,>=2.5.0.dev0 (from setuptools-scm>=8)
Obtaining dependency information for vcs-versioning<3,>=2.5.0.dev0 from https://files.pythonhosted.org/packages/73/1d/ad4064bf12f4503bf61e65d74c93c523672776d25ee0a06aaf42ae09ef3f/vcs_versioning-2.6.0-py3-none-any.whl.metadata
Downloading vcs_versioning-2.6.0-py3-none-any.whl.metadata (1.7 kB)
Collecting packaging>=20 (from setuptools-scm>=8)
Obtaining dependency information for packaging>=20 from https://files.pythonhosted.org/packages/63/34/ba1c580383c9eada3711951fef0795c80b829a078d72188184bcab9dd527/packaging-26.3-py3-none-any.whl.metadata
Downloading packaging-26.3-py3-none-any.whl.metadata (3.5 kB)
Downloading setuptools-84.2.1-py3-none-any.whl (876 kB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 876.3/876.3 kB 8.2 MB/s eta 0:00:00
Downloading setuptools_scm-10.3.4-py3-none-any.whl (33 kB)
Downloading packaging-26.3-py3-none-any.whl (129 kB)
Downloading vcs_versioning-2.6.0-py3-none-any.whl (123 kB)
Installing collected packages: setuptools, packaging, vcs-versioning, setuptools-scm
Creating /var/lib/boinc-client/slots/186/tmp/pip-build-env-djyk38gy/overlay/bin
changing mode of /var/lib/boinc-client/slots/186/tmp/pip-build-env-djyk38gy/overlay/bin/vcs-versioning to 755
changing mode of /var/lib/boinc-client/slots/186/tmp/pip-build-env-djyk38gy/overlay/bin/setuptools-scm to 755
Successfully installed packaging-26.3 setuptools-84.2.1 setuptools-scm-10.3.4 vcs-versioning-2.6.0
Running command Getting requirements to build wheel
/var/lib/boinc-client/slots/186/tmp/pip-build-env-djyk38gy/overlay/lib/python3.11/site-packages/setuptools_scm/_integration/version_inference.py:236: UserWarning: version of None already set
warnings.warn(f"version of {self.dist_name} already set")
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
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-client/slots/186/tmp/pip-build-env-djyk38gy/overlay/lib/python3.11/site-packages/setuptools_scm/_integration/version_inference.py:236: UserWarning: version of None already set
warnings.warn(f"version of {self.dist_name} already set")
running dist_info
creating /var/lib/boinc-client/slots/186/tmp/pip-modern-metadata-z0zf4jlw/atom_openmm.egg-info
writing /var/lib/boinc-client/slots/186/tmp/pip-modern-metadata-z0zf4jlw/atom_openmm.egg-info/PKG-INFO
writing dependency_links to /var/lib/boinc-client/slots/186/tmp/pip-modern-metadata-z0zf4jlw/atom_openmm.egg-info/dependency_links.txt
writing entry points to /var/lib/boinc-client/slots/186/tmp/pip-modern-metadata-z0zf4jlw/atom_openmm.egg-info/entry_points.txt
writing requirements to /var/lib/boinc-client/slots/186/tmp/pip-modern-metadata-z0zf4jlw/atom_openmm.egg-info/requires.txt
writing top-level names to /var/lib/boinc-client/slots/186/tmp/pip-modern-metadata-z0zf4jlw/atom_openmm.egg-info/top_level.txt
writing manifest file '/var/lib/boinc-client/slots/186/tmp/pip-modern-metadata-z0zf4jlw/atom_openmm.egg-info/SOURCES.txt'
reading manifest file '/var/lib/boinc-client/slots/186/tmp/pip-modern-metadata-z0zf4jlw/atom_openmm.egg-info/SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file '/var/lib/boinc-client/slots/186/tmp/pip-modern-metadata-z0zf4jlw/atom_openmm.egg-info/SOURCES.txt'
creating '/var/lib/boinc-client/slots/186/tmp/pip-modern-metadata-z0zf4jlw/atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
/var/lib/boinc-client/slots/186/tmp/pip-build-env-djyk38gy/overlay/lib/python3.11/site-packages/setuptools_scm/_integration/version_inference.py:236: UserWarning: version of None already set
warnings.warn(f"version of {self.dist_name} already set")
running bdist_wheel
running build
running build_py
creating build/lib/atom_openmm
copying atom_openmm/__init__.py -> build/lib/atom_openmm
copying atom_openmm/local_openmm_transport.py -> build/lib/atom_openmm
copying atom_openmm/uwham.py -> build/lib/atom_openmm
copying atom_openmm/ommreplica.py -> build/lib/atom_openmm
copying atom_openmm/rbfe_structprep.py -> build/lib/atom_openmm
copying atom_openmm/abfe_structprep.py -> build/lib/atom_openmm
copying atom_openmm/gibbs_sampling.py -> build/lib/atom_openmm
copying atom_openmm/rbfe_explicit.py -> build/lib/atom_openmm
copying atom_openmm/async_re.py -> build/lib/atom_openmm
copying atom_openmm/rbfe_production.py -> build/lib/atom_openmm
copying atom_openmm/make_atm_system_from_rcpt_lig.py -> build/lib/atom_openmm
copying atom_openmm/abfe_production.py -> build/lib/atom_openmm
copying atom_openmm/make_atm_system_from_pdb.py -> build/lib/atom_openmm
copying atom_openmm/temperatureRE_explicit.py -> build/lib/atom_openmm
copying atom_openmm/make_atm_system_from_amber.py -> build/lib/atom_openmm
copying atom_openmm/ommworker.py -> build/lib/atom_openmm
copying atom_openmm/abfe_explicit.py -> build/lib/atom_openmm
copying atom_openmm/openmm_async_re.py -> build/lib/atom_openmm
copying atom_openmm/transport.py -> build/lib/atom_openmm
copying atom_openmm/ommsystem.py -> build/lib/atom_openmm
creating build/lib/atom_openmm/utils
copying atom_openmm/utils/__init__.py -> build/lib/atom_openmm/utils
copying atom_openmm/utils/singal_guard.py -> build/lib/atom_openmm/utils
copying atom_openmm/utils/AtomUtils.py -> build/lib/atom_openmm/utils
copying atom_openmm/utils/timer.py -> build/lib/atom_openmm/utils
copying atom_openmm/utils/config.py -> build/lib/atom_openmm/utils
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
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'
copying atom_openmm/utils/logging.conf -> build/lib/atom_openmm/utils
installing to build/bdist.linux-x86_64/wheel
running install
running install_lib
creating build/bdist.linux-x86_64/wheel
creating build/bdist.linux-x86_64/wheel/atom_openmm
copying build/lib/atom_openmm/__init__.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/local_openmm_transport.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/uwham.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
creating build/bdist.linux-x86_64/wheel/atom_openmm/utils
copying build/lib/atom_openmm/utils/__init__.py -> build/bdist.linux-x86_64/wheel/./atom_openmm/utils
copying build/lib/atom_openmm/utils/logging.conf -> build/bdist.linux-x86_64/wheel/./atom_openmm/utils
copying build/lib/atom_openmm/utils/singal_guard.py -> build/bdist.linux-x86_64/wheel/./atom_openmm/utils
copying build/lib/atom_openmm/utils/AtomUtils.py -> build/bdist.linux-x86_64/wheel/./atom_openmm/utils
copying build/lib/atom_openmm/utils/timer.py -> build/bdist.linux-x86_64/wheel/./atom_openmm/utils
copying build/lib/atom_openmm/utils/config.py -> build/bdist.linux-x86_64/wheel/./atom_openmm/utils
copying build/lib/atom_openmm/ommreplica.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/rbfe_structprep.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/abfe_structprep.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/gibbs_sampling.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/rbfe_explicit.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/async_re.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/rbfe_production.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/make_atm_system_from_rcpt_lig.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/abfe_production.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/make_atm_system_from_pdb.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/temperatureRE_explicit.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/make_atm_system_from_amber.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/ommworker.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/abfe_explicit.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/openmm_async_re.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/transport.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
copying build/lib/atom_openmm/ommsystem.py -> build/bdist.linux-x86_64/wheel/./atom_openmm
running install_egg_info
Copying atom_openmm.egg-info to build/bdist.linux-x86_64/wheel/./atom_openmm-8.4.0-py3.11.egg-info
running install_scripts
creating build/bdist.linux-x86_64/wheel/atom_openmm-8.4.0.dist-info/WHEEL
creating '/var/lib/boinc-client/slots/186/tmp/pip-wheel-pt5fj0be/.tmp-3tq4rakv/atom_openmm-8.4.0-py3-none-any.whl' and adding 'build/bdist.linux-x86_64/wheel' to it
adding 'atom_openmm/__init__.py'
adding 'atom_openmm/abfe_explicit.py'
adding 'atom_openmm/abfe_production.py'
adding 'atom_openmm/abfe_structprep.py'
adding 'atom_openmm/async_re.py'
adding 'atom_openmm/gibbs_sampling.py'
adding 'atom_openmm/local_openmm_transport.py'
adding 'atom_openmm/make_atm_system_from_amber.py'
adding 'atom_openmm/make_atm_system_from_pdb.py'
adding 'atom_openmm/make_atm_system_from_rcpt_lig.py'
adding 'atom_openmm/ommreplica.py'
adding 'atom_openmm/ommsystem.py'
adding 'atom_openmm/ommworker.py'
adding 'atom_openmm/openmm_async_re.py'
adding 'atom_openmm/rbfe_explicit.py'
adding 'atom_openmm/rbfe_production.py'
adding 'atom_openmm/rbfe_structprep.py'
adding 'atom_openmm/temperatureRE_explicit.py'
adding 'atom_openmm/transport.py'
adding 'atom_openmm/uwham.py'
adding 'atom_openmm/utils/AtomUtils.py'
adding 'atom_openmm/utils/__init__.py'
adding 'atom_openmm/utils/config.py'
adding 'atom_openmm/utils/logging.conf'
adding 'atom_openmm/utils/singal_guard.py'
adding 'atom_openmm/utils/timer.py'
adding 'atom_openmm-8.4.0.dist-info/licenses/LICENSE'
adding 'atom_openmm-8.4.0.dist-info/METADATA'
adding 'atom_openmm-8.4.0.dist-info/WHEEL'
adding 'atom_openmm-8.4.0.dist-info/entry_points.txt'
adding 'atom_openmm-8.4.0.dist-info/top_level.txt'
adding 'atom_openmm-8.4.0.dist-info/RECORD'
removing build/bdist.linux-x86_64/wheel
+ python -m pip list
WARNING: The directory '/home/boinc/.cache/pip' or its parent directory is not owned or is not writable by the current user. The cache has been disabled. Check the permissions and owner of that directory. If executing pip with sudo, you should use sudo's -H flag.
+ echo 'Extract restart'
+ tar xjvf restart.tar.bz2
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A34_A12_input.yaml
+ python bin/rbfe_production QB_A34_A12_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra