Task 38649061

Name	test_764-GPUGRID_TEST_ATM_40STEP_20261023-0-40-RND4469_0
Workunit	31593733
Created	23 Oct 2026, 20:59:24 UTC
Sent	24 Oct 2026, 3:34:24 UTC
Report deadline	29 Oct 2026, 3:34:24 UTC
Received	24 Oct 2026, 3:47:24 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	654665
Run time	37 sec
CPU time	10 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	24,813.10 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu
Peak working set size	243.61 MB
Peak swap size	5.00 GB
Peak disk usage	1.45 GB

Stderr output

<core_client_version>8.2.12</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-10-23 23:35:17 (6747): wrapper (8.1.26018): starting
2026-10-23 23:35:39 (6747): wrapper: running bin/python (bin/conda-unpack)
2026-10-23 23:35:39 (6747): wrapper: created child process 6749
2026-10-23 23:35:39 (6747): bin/python exited; CPU time 0.270792
2026-10-23 23:35:39 (6747): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-10-23 23:35:39 (6747): wrapper: created child process 6750
2026-10-23 23:35:40 (6747): bin/tar exited; CPU time 0.880601
2026-10-23 23:35:40 (6747): wrapper: running bin/bash (run.sh)
2026-10-23 23:35:40 (6747): wrapper: created child process 6752
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/paul/slots/13/bin
+++ dirname /home/paul/slots/13/bin
++ local full_path_env=/home/paul/slots/13
+++ basename /home/paul/slots/13
++ local env_name=13
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/paul/slots/13
++ CONDA_PREFIX=/home/paul/slots/13
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/paul/slots/13/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(13) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/paul/slots/13/etc/conda/activate.d
++ '[' -d /home/paul/slots/13/etc/conda/activate.d ']'
+ export PATH=/home/paul/slots/13:/home/paul/slots/13/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/paul/slots/13:/home/paul/slots/13/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/paul/slots/13/tmp
+ TMP=/home/paul/slots/13/tmp
+ mkdir -p /home/paul/slots/13/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/home/paul/slots/13/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 "/home/paul/slots/13/bin/rbfe_production", line 8, in <module>
    sys.exit(rbfe_production())
             ^^^^^^^^^^^^^^^^^
  File "/home/paul/slots/13/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "/home/paul/slots/13/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 "/home/paul/slots/13/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 53, in __init__
    self.start_worker()
  File "/home/paul/slots/13/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "/home/paul/slots/13/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 229, in _openmm_worker_makecontext
    self.platform = Platform.getPlatformByName(self.platform_name)
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/paul/slots/13/lib/python3.11/site-packages/openmm/openmm.py", line 9567, in getPlatformByName
    return _openmm.Platform_getPlatformByName(name)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: There is no registered Platform called "CUDA"
2026-10-23 23:35:52 (6747): bin/bash exited; CPU time 11.323814
2026-10-23 23:35:52 (6747): app exit status: 0x1
2026-10-23 23:35:52 (6747): called boinc_finish(195)

</stderr_txt>
]]>