Task 38608754
| Name | MCL1_A26_A40_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND7033_0 |
| Workunit | 31561971 |
| Created | 14 Apr 2026, 18:13:21 UTC |
| Sent | 14 Apr 2026, 18:13:59 UTC |
| Report deadline | 19 Apr 2026, 18:13:59 UTC |
| Received | 15 Apr 2026, 11:13:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641933 |
| Run time | 1 min 28 sec |
| CPU time | 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 30,167.06 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 512.53 MB |
| Peak swap size | 36.92 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-15 11:20:38 (98510): wrapper (8.1.26018): starting
2026-04-15 11:21:05 (98510): wrapper: running bin/python (bin/conda-unpack)
2026-04-15 11:21:05 (98510): wrapper: created child process 98520
2026-04-15 11:21:06 (98510): bin/python exited; CPU time 0.229671
2026-04-15 11:21:06 (98510): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-15 11:21:06 (98510): wrapper: created child process 98521
2026-04-15 11:21:08 (98510): bin/tar exited; CPU time 1.342537
2026-04-15 11:21:08 (98510): wrapper: running bin/bash (run.sh)
2026-04-15 11:21:08 (98510): wrapper: created child process 98523
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/9/bin
+++ dirname /var/lib/boinc-client/slots/9/bin
++ local full_path_env=/var/lib/boinc-client/slots/9
+++ basename /var/lib/boinc-client/slots/9
++ local env_name=9
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/9
++ CONDA_PREFIX=/var/lib/boinc-client/slots/9
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/9/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(9) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/9/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/9/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/9:/var/lib/boinc-client/slots/9/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/9:/var/lib/boinc-client/slots/9/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/9/tmp
+ TMP=/var/lib/boinc-client/slots/9/tmp
+ mkdir -p /var/lib/boinc-client/slots/9/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc-client/slots/9/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_A26_A40_input.yaml
+ python bin/rbfe_production QB_A26_A40_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
2026-04-15 13:11:12 (100990): wrapper (8.1.26018): starting
2026-04-15 13:11:42 (100990): wrapper: running bin/bash (run.sh)
2026-04-15 13:11:42 (100990): wrapper: created child process 101002
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/9/bin
+++ dirname /var/lib/boinc-client/slots/9/bin
++ local full_path_env=/var/lib/boinc-client/slots/9
+++ basename /var/lib/boinc-client/slots/9
++ local env_name=9
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/9
++ CONDA_PREFIX=/var/lib/boinc-client/slots/9
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/9/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(9) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/9/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/9/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/9:/var/lib/boinc-client/slots/9/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/9:/var/lib/boinc-client/slots/9/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/9/tmp
+ TMP=/var/lib/boinc-client/slots/9/tmp
+ mkdir -p /var/lib/boinc-client/slots/9/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc-client/slots/9/tmp
+ FILE=starting_sample
+ '[' -f starting_sample ']'
+ echo 'starting_sample exists, not extracting restart'
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A26_A40_input.yaml
+ python bin/rbfe_production QB_A26_A40_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "/var/lib/boinc-client/slots/9/bin/rbfe_production", line 8, in <module>
sys.exit(rbfe_production())
^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/9/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/9/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 "/var/lib/boinc-client/slots/9/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 53, in __init__
self.start_worker()
File "/var/lib/boinc-client/slots/9/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 444, in start_worker
self._openmm_worker_makecontext()
File "/var/lib/boinc-client/slots/9/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 229, in _openmm_worker_makecontext
self.platform = Platform.getPlatformByName(self.platform_name)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/9/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"
2026-04-15 13:12:07 (100990): bin/bash exited; CPU time 22.945276
2026-04-15 13:12:07 (100990): app exit status: 0x1
2026-04-15 13:12:07 (100990): called boinc_finish(195)
</stderr_txt>
]]>
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