Task 38697460

Name test_670-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND6236_0
Workunit 31638035
Created 1 Nov 2026, 15:05:54 UTC
Sent 1 Nov 2026, 15:05:57 UTC
Report deadline 6 Nov 2026, 15:05:57 UTC
Received 1 Nov 2026, 15:11:44 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 602125
Run time 52 sec
CPU time 13 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 13,493.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
x86_64-pc-linux-gnu
Peak working set size 311.55 MB
Peak swap size 15.26 GB
Peak disk usage 1.51 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-11-01 10:06:09 (16975): wrapper (8.1.26018): starting
2026-11-01 10:06:34 (16975): wrapper: running bin/python (bin/conda-unpack)
2026-11-01 10:06:34 (16975): wrapper: created child process 16977
2026-11-01 10:06:35 (16975): bin/python exited; CPU time 0.236344
2026-11-01 10:06:35 (16975): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-11-01 10:06:35 (16975): wrapper: created child process 16978
2026-11-01 10:06:36 (16975): bin/tar exited; CPU time 0.870571
2026-11-01 10:06:36 (16975): wrapper: running bin/bash (run.sh)
2026-11-01 10:06:36 (16975): wrapper: created child process 16980
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/32/bin
+++ dirname /var/lib/boinc-client/slots/32/bin
++ local full_path_env=/var/lib/boinc-client/slots/32
+++ basename /var/lib/boinc-client/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/32
++ CONDA_PREFIX=/var/lib/boinc-client/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/32:/var/lib/boinc-client/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/32:/var/lib/boinc-client/slots/32/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/32/tmp
+ TMP=/var/lib/boinc-client/slots/32/tmp
+ mkdir -p /var/lib/boinc-client/slots/32/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc-client/slots/32/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.
2026-11-01 10:09:20 (7761): wrapper (8.1.26018): starting
2026-11-01 10:09:20 (7761): wrapper: running bin/bash (run.sh)
2026-11-01 10:09:20 (7761): wrapper: created child process 7763
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/32/bin
+++ dirname /var/lib/boinc-client/slots/32/bin
++ local full_path_env=/var/lib/boinc-client/slots/32
+++ basename /var/lib/boinc-client/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/32
++ CONDA_PREFIX=/var/lib/boinc-client/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/32:/var/lib/boinc-client/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/32:/var/lib/boinc-client/slots/32/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/32/tmp
+ TMP=/var/lib/boinc-client/slots/32/tmp
+ mkdir -p /var/lib/boinc-client/slots/32/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc-client/slots/32/tmp
+ FILE=starting_sample
+ '[' -f starting_sample ']'
+ echo 'starting_sample exists, not extracting restart'
+ 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 "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 432, in __init__
    replica = OMMReplicaATM(i, self.basename, self.service_worker, self.logger, self.keywords)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/atom_openmm/ommreplica.py", line 41, in __init__
    self.load_checkpoint()
  File "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/atom_openmm/ommreplica.py", line 79, in load_checkpoint
    self.worker.simulation.loadState(ckptfile)
  File "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/openmm/app/simulation.py", line 363, in loadState
    self.context.setState(mm.XmlSerializer.deserialize(xml))
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/openmm/openmm.py", line 4059, in deserialize
    raise ValueError("Invalid input string")
ValueError: Invalid input string

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/var/lib/boinc-client/slots/32/bin/rbfe_production", line 8, in <module>
    sys.exit(rbfe_production())
             ^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 434, in __init__
    self._exit("Error when creating replica.")
  File "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/atom_openmm/async_re.py", line 69, in _exit
    self.checkpointJob()
  File "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 48, in checkpointJob
    self.update_state_of_replica(repl)
  File "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 86, in update_state_of_replica
    stateid = self.status[repl]['stateid_current']
              ^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/atom_openmm/async_re.py", line 131, in __getattribute__
    return object.__getattribute__(self,name)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'openmm_job_RBFE' object has no attribute 'status'
2026-11-01 10:09:43 (7761): bin/bash exited; CPU time 12.368867
2026-11-01 10:09:43 (7761): app exit status: 0x1
2026-11-01 10:09:43 (7761): called boinc_finish(195)

</stderr_txt>
]]>


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