Task 38665800

Name test_782-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND8974_0
Workunit 31608853
Created 25 Oct 2026, 1:35:03 UTC
Sent 25 Oct 2026, 2:19:21 UTC
Report deadline 30 Oct 2026, 2:19:21 UTC
Received 25 Oct 2026, 2:24:32 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 654023
Run time 43 sec
CPU time 8 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 6,856.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
x86_64-pc-linux-gnu
Peak working set size 277.76 MB
Peak swap size 2.55 GB
Peak disk usage 1.37 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-10-25 02:20:10 (429367): wrapper (8.1.26018): starting
2026-10-25 02:20:34 (429367): wrapper: running bin/python (bin/conda-unpack)
2026-10-25 02:20:34 (429367): wrapper: created child process 429417
2026-10-25 02:20:35 (429367): bin/python exited; CPU time 0.204321
2026-10-25 02:20:35 (429367): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-10-25 02:20:35 (429367): wrapper: created child process 429420
2026-10-25 02:20:36 (429367): bin/tar exited; CPU time 0.962487
2026-10-25 02:20:36 (429367): wrapper: running bin/bash (run.sh)
2026-10-25 02:20:36 (429367): wrapper: created child process 429424
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/config/slots/4/bin
+++ dirname /config/slots/4/bin
++ local full_path_env=/config/slots/4
+++ basename /config/slots/4
++ local env_name=4
++ '[' -n '' ']'
++ export CONDA_PREFIX=/config/slots/4
++ CONDA_PREFIX=/config/slots/4
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/config/slots/4/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(4) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/config/slots/4/etc/conda/activate.d
++ '[' -d /config/slots/4/etc/conda/activate.d ']'
+ export PATH=/config/slots/4:/config/slots/4/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/config/slots/4:/config/slots/4/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/config/slots/4/tmp
+ TMP=/config/slots/4/tmp
+ mkdir -p /config/slots/4/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/config/slots/4/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==26.2.1 -v
+ python -m pip install --no-dependencies atom-openmm==8.4.0 -v
+ python -m pip list
+ 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.
Traceback (most recent call last):
  File "/config/slots/4/bin/rbfe_production", line 8, in <module>
    sys.exit(rbfe_production())
             ^^^^^^^^^^^^^^^^^
  File "/config/slots/4/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "/config/slots/4/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 443, in __init__
    self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, logger = self.logger))
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/config/slots/4/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 53, in __init__
    self.start_worker()
  File "/config/slots/4/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "/config/slots/4/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 251, in _openmm_worker_makecontext
    self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platform_properties)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/config/slots/4/lib/python3.11/site-packages/openmm/app/simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/config/slots/4/lib/python3.11/site-packages/openmm/openmm.py", line 15566, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error initializing CUDA: CUDA_ERROR_NO_DEVICE (100) at /home/conda/feedstock_root/build_artifacts/openmm_1731111931527/work/platforms/cuda/src/CudaContext.cpp:92
2026-10-25 02:20:50 (429367): bin/bash exited; CPU time 12.650268
2026-10-25 02:20:50 (429367): app exit status: 0x1
2026-10-25 02:20:50 (429367): called boinc_finish(195)

</stderr_txt>
]]>


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