Task 38581628
| Name | HIF2A_A24_A43_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND6241_2 |
| Workunit | 31545964 |
| Created | 12 Dec 2025, 11:28:00 UTC |
| Sent | 12 Dec 2025, 11:28:07 UTC |
| Report deadline | 17 Dec 2025, 11:28:07 UTC |
| Received | 12 Dec 2025, 11:34:08 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 637038 |
| Run time | 36 sec |
| CPU time | |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 3,627.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 5.05 MB |
| Peak swap size | 13.16 MB |
| Peak disk usage | 1.38 GB |
Stderr output
<core_client_version>8.3.0</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2025-12-12 06:33:03 (194873): wrapper (8.1.26018): starting
2025-12-12 06:33:32 (194873): wrapper: running bin/python (bin/conda-unpack)
2025-12-12 06:33:32 (194873): wrapper: created child process 194900
2025-12-12 06:33:33 (194873): bin/python exited; CPU time 0.237429
2025-12-12 06:33:33 (194873): wrapper: running bin/tar (xjvf input.tar.bz2)
2025-12-12 06:33:33 (194873): wrapper: created child process 194901
2025-12-12 06:33:34 (194873): bin/tar exited; CPU time 0.313129
2025-12-12 06:33:34 (194873): wrapper: running bin/bash (run.sh)
2025-12-12 06:33:34 (194873): wrapper: created child process 194903
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/whitlerd/Desktop/BOINC/slots/0/bin
+++ dirname /home/whitlerd/Desktop/BOINC/slots/0/bin
++ local full_path_env=/home/whitlerd/Desktop/BOINC/slots/0
+++ basename /home/whitlerd/Desktop/BOINC/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/whitlerd/Desktop/BOINC/slots/0
++ CONDA_PREFIX=/home/whitlerd/Desktop/BOINC/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/whitlerd/Desktop/BOINC/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/whitlerd/Desktop/BOINC/slots/0/etc/conda/activate.d
++ '[' -d /home/whitlerd/Desktop/BOINC/slots/0/etc/conda/activate.d ']'
+ export PATH=/home/whitlerd/Desktop/BOINC/slots/0:/home/whitlerd/Desktop/BOINC/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/whitlerd/Desktop/BOINC/slots/0:/home/whitlerd/Desktop/BOINC/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/whitlerd/Desktop/BOINC/slots/0/tmp
+ TMP=/home/whitlerd/Desktop/BOINC/slots/0/tmp
+ mkdir -p /home/whitlerd/Desktop/BOINC/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/home/whitlerd/Desktop/BOINC/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_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 "/home/whitlerd/Desktop/BOINC/slots/0/bin/rbfe_production", line 8, in <module>
sys.exit(rbfe_production())
^^^^^^^^^^^^^^^^^
File "/home/whitlerd/Desktop/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "/home/whitlerd/Desktop/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 408, in __init__
super().__init__(command_file, options)
File "/home/whitlerd/Desktop/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 23, in __init__
super().__init__(command_file, options)
File "/home/whitlerd/Desktop/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/async_re.py", line 53, in __init__
self._checkInput()
File "/home/whitlerd/Desktop/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 265, in _checkInput
super()._checkInput()
File "/home/whitlerd/Desktop/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/async_re.py", line 157, in _checkInput
self._exit('JOB_TRANSPORT needs to be specified')
File "/home/whitlerd/Desktop/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/async_re.py", line 69, in _exit
self.checkpointJob()
File "/home/whitlerd/Desktop/BOINC/slots/0/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 47, in checkpointJob
for repl in range(self.nreplicas):
^^^^^^^^^^^^^^
File "/home/whitlerd/Desktop/BOINC/slots/0/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'
2025-12-12 06:33:39 (194873): bin/bash exited; CPU time 5.523704
2025-12-12 06:33:39 (194873): app exit status: 0x1
2025-12-12 06:33:39 (194873): called boinc_finish(195)
</stderr_txt>
]]>
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