Task 38582210
| Name | HIF2A_A24_A43_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND2310_4 |
| Workunit | 31545961 |
| Created | 12 Dec 2025, 23:24:03 UTC |
| Sent | 12 Dec 2025, 23:24:06 UTC |
| Report deadline | 17 Dec 2025, 23:24:06 UTC |
| Received | 12 Dec 2025, 23:26:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621366 |
| Run time | 30 sec |
| CPU time | |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,584.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 5.35 MB |
| Peak swap size | 13.55 MB |
| Peak disk usage | 1.40 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2025-12-13 01:23:11 (16315): wrapper (8.1.26018): starting
2025-12-13 01:23:34 (16315): wrapper: running bin/python (bin/conda-unpack)
2025-12-13 01:23:34 (16315): wrapper: created child process 16318
2025-12-13 01:23:35 (16315): bin/python exited; CPU time 0.118927
2025-12-13 01:23:35 (16315): wrapper: running bin/tar (xjvf input.tar.bz2)
2025-12-13 01:23:35 (16315): wrapper: created child process 16319
2025-12-13 01:23:36 (16315): bin/tar exited; CPU time 0.225516
2025-12-13 01:23:36 (16315): wrapper: running bin/bash (run.sh)
2025-12-13 01:23:36 (16315): wrapper: created child process 16321
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/66/bin
+++ dirname /var/lib/boinc-client/slots/66/bin
++ local full_path_env=/var/lib/boinc-client/slots/66
+++ basename /var/lib/boinc-client/slots/66
++ local env_name=66
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/66
++ CONDA_PREFIX=/var/lib/boinc-client/slots/66
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/66/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(66) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/66/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/66/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/66:/var/lib/boinc-client/slots/66/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/66:/var/lib/boinc-client/slots/66/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/66/tmp
+ TMP=/var/lib/boinc-client/slots/66/tmp
+ mkdir -p /var/lib/boinc-client/slots/66/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc-client/slots/66/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_A24_A43_input.yaml
+ python bin/rbfe_production QB_A24_A43_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "/var/lib/boinc-client/slots/66/bin/rbfe_production", line 8, in <module>
sys.exit(rbfe_production())
^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/66/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/66/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 408, in __init__
super().__init__(command_file, options)
File "/var/lib/boinc-client/slots/66/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 23, in __init__
super().__init__(command_file, options)
File "/var/lib/boinc-client/slots/66/lib/python3.11/site-packages/atom_openmm/async_re.py", line 53, in __init__
self._checkInput()
File "/var/lib/boinc-client/slots/66/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 265, in _checkInput
super()._checkInput()
File "/var/lib/boinc-client/slots/66/lib/python3.11/site-packages/atom_openmm/async_re.py", line 157, in _checkInput
self._exit('JOB_TRANSPORT needs to be specified')
File "/var/lib/boinc-client/slots/66/lib/python3.11/site-packages/atom_openmm/async_re.py", line 69, in _exit
self.checkpointJob()
File "/var/lib/boinc-client/slots/66/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 47, in checkpointJob
for repl in range(self.nreplicas):
^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/66/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 'nreplicas'
2025-12-13 01:23:39 (16315): bin/bash exited; CPU time 3.239430
2025-12-13 01:23:39 (16315): app exit status: 0x1
2025-12-13 01:23:39 (16315): called boinc_finish(195)
</stderr_txt>
]]>
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