Task 38627778
| Name | MCL1_RE_A06_A16_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND1764_0 |
| Workunit | 31577593 |
| Created | 24 Apr 2026, 13:18:05 UTC |
| Sent | 24 Apr 2026, 13:18:09 UTC |
| Report deadline | 29 Apr 2026, 13:18:09 UTC |
| Received | 24 Apr 2026, 13:22:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640476 |
| Run time | 46 sec |
| CPU time | 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,196.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 214.18 MB |
| Peak swap size | 5.46 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.5</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-24 14:19:11 (2038692): wrapper (8.1.26018): starting
2026-04-24 14:19:35 (2038692): wrapper: running bin/python (bin/conda-unpack)
2026-04-24 14:19:35 (2038692): wrapper: created child process 2042563
2026-04-24 14:19:36 (2038692): bin/python exited; CPU time 0.233079
2026-04-24 14:19:36 (2038692): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-24 14:19:36 (2038692): wrapper: created child process 2043245
2026-04-24 14:19:37 (2038692): bin/tar exited; CPU time 0.392572
2026-04-24 14:19:37 (2038692): wrapper: running bin/bash (run.sh)
2026-04-24 14:19:37 (2038692): wrapper: created child process 2043947
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/media/Linux-Data/boinc-client/slots/20/bin
+++ dirname /media/Linux-Data/boinc-client/slots/20/bin
++ local full_path_env=/media/Linux-Data/boinc-client/slots/20
+++ basename /media/Linux-Data/boinc-client/slots/20
++ local env_name=20
++ '[' -n '' ']'
++ export CONDA_PREFIX=/media/Linux-Data/boinc-client/slots/20
++ CONDA_PREFIX=/media/Linux-Data/boinc-client/slots/20
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/media/Linux-Data/boinc-client/slots/20/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(20) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/media/Linux-Data/boinc-client/slots/20/etc/conda/activate.d
++ '[' -d /media/Linux-Data/boinc-client/slots/20/etc/conda/activate.d ']'
+ export PATH=/media/Linux-Data/boinc-client/slots/20:/media/Linux-Data/boinc-client/slots/20/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/media/Linux-Data/boinc-client/slots/20:/media/Linux-Data/boinc-client/slots/20/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/media/Linux-Data/boinc-client/slots/20/tmp
+ TMP=/media/Linux-Data/boinc-client/slots/20/tmp
+ mkdir -p /media/Linux-Data/boinc-client/slots/20/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/media/Linux-Data/boinc-client/slots/20/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
tar: r0/checkpoint.xml: time stamp 2026-04-24 14:24:44 is 302.827341415 s in the future
tar: r1/checkpoint.xml: time stamp 2026-04-24 14:24:45 is 303.681874635 s in the future
tar: r10/checkpoint.xml: time stamp 2026-04-24 14:24:48 is 306.536434287 s in the future
tar: r11/checkpoint.xml: time stamp 2026-04-24 14:24:48 is 306.39016697 s in the future
tar: r12/checkpoint.xml: time stamp 2026-04-24 14:24:49 is 307.244656669 s in the future
tar: r13/checkpoint.xml: time stamp 2026-04-24 14:24:49 is 307.098975956 s in the future
tar: r14/checkpoint.xml: time stamp 2026-04-24 14:24:50 is 307.953140288 s in the future
tar: r15/checkpoint.xml: time stamp 2026-04-24 14:24:50 is 307.80817413 s in the future
tar: r16/checkpoint.xml: time stamp 2026-04-24 14:24:50 is 307.662728522 s in the future
tar: r17/checkpoint.xml: time stamp 2026-04-24 14:24:51 is 308.516969617 s in the future
tar: r18/checkpoint.xml: time stamp 2026-04-24 14:24:51 is 308.371900717 s in the future
tar: r19/checkpoint.xml: time stamp 2026-04-24 14:24:52 is 309.22697798 s in the future
tar: r2/checkpoint.xml: time stamp 2026-04-24 14:24:45 is 302.081666684 s in the future
tar: r20/checkpoint.xml: time stamp 2026-04-24 14:24:52 is 308.936293948 s in the future
tar: r21/checkpoint.xml: time stamp 2026-04-24 14:24:52 is 308.791124337 s in the future
tar: r3/checkpoint.xml: time stamp 2026-04-24 14:24:45 is 301.646271472 s in the future
tar: r4/checkpoint.xml: time stamp 2026-04-24 14:24:46 is 302.500685911 s in the future
tar: r5/checkpoint.xml: time stamp 2026-04-24 14:24:46 is 302.355029659 s in the future
tar: r6/checkpoint.xml: time stamp 2026-04-24 14:24:47 is 303.209530541 s in the future
tar: r7/checkpoint.xml: time stamp 2026-04-24 14:24:47 is 303.063792037 s in the future
tar: r8/checkpoint.xml: time stamp 2026-04-24 14:24:47 is 302.918917512 s in the future
tar: r9/checkpoint.xml: time stamp 2026-04-24 14:24:48 is 303.780366092 s in the future
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A06_A16_input.yaml
+ python bin/rbfe_production QB_A06_A16_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "/media/Linux-Data/boinc-client/slots/20/bin/rbfe_production", line 8, in <module>
sys.exit(rbfe_production())
^^^^^^^^^^^^^^^^^
File "/media/Linux-Data/boinc-client/slots/20/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "/media/Linux-Data/boinc-client/slots/20/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 "/media/Linux-Data/boinc-client/slots/20/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 53, in __init__
self.start_worker()
File "/media/Linux-Data/boinc-client/slots/20/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 444, in start_worker
self._openmm_worker_makecontext()
File "/media/Linux-Data/boinc-client/slots/20/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 251, in _openmm_worker_makecontext
self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platform_properties)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/media/Linux-Data/boinc-client/slots/20/lib/python3.11/site-packages/openmm/app/simulation.py", line 106, in __init__
self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/media/Linux-Data/boinc-client/slots/20/lib/python3.11/site-packages/openmm/openmm.py", line 15566, in __init__
_openmm.Context_swiginit(self, _openmm.new_Context(*args))
^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error initializing CUDA: CUDA_ERROR_UNKNOWN (999) at /home/conda/feedstock_root/build_artifacts/openmm_1731111931527/work/platforms/cuda/src/CudaContext.cpp:92
2026-04-24 14:19:55 (2038692): bin/bash exited; CPU time 15.889776
2026-04-24 14:19:55 (2038692): app exit status: 0x1
2026-04-24 14:19:55 (2038692): called boinc_finish(195)
</stderr_txt>
]]>
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