Task 38637388
| Name | tnks2_A07_A03_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND4588_1 |
| Workunit | 31585229 |
| Created | 29 Apr 2026, 15:32:04 UTC |
| Sent | 29 Apr 2026, 15:32:10 UTC |
| Report deadline | 4 May 2026, 15:32:10 UTC |
| Received | 29 Apr 2026, 16:10:16 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652345 |
| Run time | 34 sec |
| CPU time | |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 52,387.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 290.57 MB |
| Peak swap size | 6.61 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-29 15:32:35 (896): wrapper (8.1.26018): starting
2026-04-29 15:32:47 (896): wrapper: running bin/python (bin/conda-unpack)
2026-04-29 15:32:47 (896): wrapper: created child process 898
2026-04-29 15:32:48 (896): bin/python exited; CPU time 0.082291
2026-04-29 15:32:48 (896): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-29 15:32:48 (896): wrapper: created child process 899
2026-04-29 15:32:49 (896): bin/tar exited; CPU time 0.259255
2026-04-29 15:32:49 (896): wrapper: running bin/bash (run.sh)
2026-04-29 15:32:49 (896): wrapper: created child process 901
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/workspace/boinc/slots/0/bin
+++ dirname /workspace/boinc/slots/0/bin
++ local full_path_env=/workspace/boinc/slots/0
+++ basename /workspace/boinc/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/workspace/boinc/slots/0
++ CONDA_PREFIX=/workspace/boinc/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/workspace/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/workspace/boinc/slots/0/etc/conda/activate.d
++ '[' -d /workspace/boinc/slots/0/etc/conda/activate.d ']'
+ export PATH=/workspace/boinc/slots/0:/workspace/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/workspace/boinc/slots/0:/workspace/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/workspace/boinc/slots/0/tmp
+ TMP=/workspace/boinc/slots/0/tmp
+ mkdir -p /workspace/boinc/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/workspace/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
WARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager, possibly rendering your system unusable.It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv. Use the --root-user-action option if you know what you are doing and want to suppress this warning.
+ python -m pip install --no-dependencies atom-openmm -v
WARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager, possibly rendering your system unusable.It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv. Use the --root-user-action option if you know what you are doing and want to suppress this warning.
+ python -m pip list
+ echo 'Extract restart'
+ tar xjvf restart.tar.bz2
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A07_A03_input.yaml
+ python bin/rbfe_production QB_A07_A03_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
2026-04-29 16:08:13 (1292): wrapper (8.1.26018): starting
2026-04-29 16:08:26 (1292): wrapper: running bin/bash (run.sh)
2026-04-29 16:08:26 (1292): wrapper: created child process 1295
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/workspace/boinc/slots/0/bin
+++ dirname /workspace/boinc/slots/0/bin
++ local full_path_env=/workspace/boinc/slots/0
+++ basename /workspace/boinc/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/workspace/boinc/slots/0
++ CONDA_PREFIX=/workspace/boinc/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/workspace/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/workspace/boinc/slots/0/etc/conda/activate.d
++ '[' -d /workspace/boinc/slots/0/etc/conda/activate.d ']'
+ export PATH=/workspace/boinc/slots/0:/workspace/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/workspace/boinc/slots/0:/workspace/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/workspace/boinc/slots/0/tmp
+ TMP=/workspace/boinc/slots/0/tmp
+ mkdir -p /workspace/boinc/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/workspace/boinc/slots/0/tmp
+ FILE=starting_sample
+ '[' -f starting_sample ']'
+ echo 'starting_sample exists, not extracting restart'
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A07_A03_input.yaml
+ python bin/rbfe_production QB_A07_A03_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "/workspace/boinc/slots/0/bin/rbfe_production", line 8, in <module>
sys.exit(rbfe_production())
^^^^^^^^^^^^^^^^^
File "/workspace/boinc/slots/0/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "/workspace/boinc/slots/0/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 "/workspace/boinc/slots/0/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 53, in __init__
self.start_worker()
File "/workspace/boinc/slots/0/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 444, in start_worker
self._openmm_worker_makecontext()
File "/workspace/boinc/slots/0/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 229, in _openmm_worker_makecontext
self.platform = Platform.getPlatformByName(self.platform_name)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/workspace/boinc/slots/0/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"
2026-04-29 16:08:31 (1292): bin/bash exited; CPU time 6.643617
2026-04-29 16:08:31 (1292): app exit status: 0x1
2026-04-29 16:08:31 (1292): called boinc_finish(195)
</stderr_txt>
]]>
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