Task 38598098

Name PTP1B_A07_A15_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND2378_2
Workunit 31553490
Created 8 Apr 2026, 8:59:22 UTC
Sent 8 Apr 2026, 9:00:42 UTC
Report deadline 13 Apr 2026, 9:00:42 UTC
Received 8 Apr 2026, 9:14:22 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 640476
Run time 27 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 23,196.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
x86_64-pc-linux-gnu
Peak working set size 5.43 MB
Peak swap size 13.53 MB
Peak disk usage 1.51 GB

Stderr output

<core_client_version>8.2.5</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-08 10:00:49 (192013): wrapper (8.1.26018): starting
2026-04-08 10:01:05 (192013): wrapper: running bin/python (bin/conda-unpack)
2026-04-08 10:01:05 (192013): wrapper: created child process 196275
2026-04-08 10:01:06 (192013): bin/python exited; CPU time 0.110800
2026-04-08 10:01:06 (192013): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-08 10:01:06 (192013): wrapper: created child process 196276
2026-04-08 10:01:07 (192013): bin/tar exited; CPU time 0.397089
2026-04-08 10:01:07 (192013): wrapper: running bin/bash (run.sh)
2026-04-08 10:01:07 (192013): wrapper: created child process 196359
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/media/Linux-Data/boinc-client/slots/0/bin
+++ dirname /media/Linux-Data/boinc-client/slots/0/bin
++ local full_path_env=/media/Linux-Data/boinc-client/slots/0
+++ basename /media/Linux-Data/boinc-client/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/media/Linux-Data/boinc-client/slots/0
++ CONDA_PREFIX=/media/Linux-Data/boinc-client/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/media/Linux-Data/boinc-client/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/media/Linux-Data/boinc-client/slots/0/etc/conda/activate.d
++ '[' -d /media/Linux-Data/boinc-client/slots/0/etc/conda/activate.d ']'
+ export PATH=/media/Linux-Data/boinc-client/slots/0:/media/Linux-Data/boinc-client/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/media/Linux-Data/boinc-client/slots/0:/media/Linux-Data/boinc-client/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/media/Linux-Data/boinc-client/slots/0/tmp
+ TMP=/media/Linux-Data/boinc-client/slots/0/tmp
+ mkdir -p /media/Linux-Data/boinc-client/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/media/Linux-Data/boinc-client/slots/0/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
+ python -m pip install --no-dependencies atom-openmm -v
+ python -m pip list
+ echo 'Extract restart'
+ tar xjvf restart.tar.bz2
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A07_A15_input.yaml
+ python bin/rbfe_production QB_A07_A15_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "/media/Linux-Data/boinc-client/slots/0/bin/rbfe_production", line 8, in <module>
    sys.exit(rbfe_production())
             ^^^^^^^^^^^^^^^^^
  File "/media/Linux-Data/boinc-client/slots/0/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "/media/Linux-Data/boinc-client/slots/0/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 "/media/Linux-Data/boinc-client/slots/0/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 53, in __init__
    self.start_worker()
  File "/media/Linux-Data/boinc-client/slots/0/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "/media/Linux-Data/boinc-client/slots/0/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 "/media/Linux-Data/boinc-client/slots/0/lib/python3.11/site-packages/openmm/app/simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/media/Linux-Data/boinc-client/slots/0/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_UNKNOWN (999) at /home/conda/feedstock_root/build_artifacts/openmm_1731111931527/work/platforms/cuda/src/CudaContext.cpp:92
2026-04-08 10:01:14 (192013): bin/bash exited; CPU time 6.904378
2026-04-08 10:01:14 (192013): app exit status: 0x1
2026-04-08 10:01:14 (192013): called boinc_finish(195)

</stderr_txt>
]]>


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