Task 38583266
| Name | HIF2A_A02_A43_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND9209_7 |
| Workunit | 31545829 |
| Created | 14 Dec 2025, 0:05:19 UTC |
| Sent | 14 Dec 2025, 0:05:28 UTC |
| Report deadline | 19 Dec 2025, 0:05:28 UTC |
| Received | 14 Dec 2025, 5:33:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 186626 |
| Run time | 51 sec |
| CPU time | |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,589.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 32.41 MB |
| Peak swap size | 45.57 MB |
| Peak disk usage | 1.39 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2025-12-14 05:32:13 (356230): wrapper (8.1.26018): starting
2025-12-14 05:32:54 (356230): wrapper: running bin/python (bin/conda-unpack)
2025-12-14 05:32:54 (356230): wrapper: created child process 356246
2025-12-14 05:32:55 (356230): bin/python exited; CPU time 0.371524
2025-12-14 05:32:55 (356230): wrapper: running bin/tar (xjvf input.tar.bz2)
2025-12-14 05:32:55 (356230): wrapper: created child process 356247
2025-12-14 05:32:56 (356230): bin/tar exited; CPU time 0.568311
2025-12-14 05:32:56 (356230): wrapper: running bin/bash (run.sh)
2025-12-14 05:32:56 (356230): wrapper: created child process 356249
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/5/bin
+++ dirname /var/lib/boinc-client/slots/5/bin
++ local full_path_env=/var/lib/boinc-client/slots/5
+++ basename /var/lib/boinc-client/slots/5
++ local env_name=5
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/5
++ CONDA_PREFIX=/var/lib/boinc-client/slots/5
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/5/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(5) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/5/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/5/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/5:/var/lib/boinc-client/slots/5/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/5:/var/lib/boinc-client/slots/5/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/5/tmp
+ TMP=/var/lib/boinc-client/slots/5/tmp
+ mkdir -p /var/lib/boinc-client/slots/5/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc-client/slots/5/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_A02_A43_input.yaml
+ python bin/rbfe_production QB_A02_A43_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "/var/lib/boinc-client/slots/5/bin/rbfe_production", line 8, in <module>
sys.exit(rbfe_production())
^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/5/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/5/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/5/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/5/lib/python3.11/site-packages/atom_openmm/async_re.py", line 53, in __init__
self._checkInput()
File "/var/lib/boinc-client/slots/5/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 265, in _checkInput
super()._checkInput()
File "/var/lib/boinc-client/slots/5/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/5/lib/python3.11/site-packages/atom_openmm/async_re.py", line 69, in _exit
self.checkpointJob()
File "/var/lib/boinc-client/slots/5/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/5/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'
2025-12-14 05:33:03 (356230): bin/bash exited; CPU time 6.249189
2025-12-14 05:33:03 (356230): app exit status: 0x1
2025-12-14 05:33:03 (356230): called boinc_finish(195)
</stderr_txt>
]]>
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