Task 38669437
| Name | test_40-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND9001_1 |
| Workunit | 31607315 |
| Created | 25 Oct 2026, 14:34:44 UTC |
| Sent | 25 Oct 2026, 14:34:46 UTC |
| Report deadline | 30 Oct 2026, 14:34:46 UTC |
| Received | 27 Oct 2026, 7:43:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652361 |
| Run time | 1 min 38 sec |
| CPU time | 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,855.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 342.13 MB |
| Peak swap size | 3.54 GB |
| Peak disk usage | 1.38 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-10-25 15:34:52 (7141): wrapper (8.1.26018): starting
2026-10-25 15:35:16 (7141): wrapper: running bin/python (bin/conda-unpack)
2026-10-25 15:35:16 (7141): wrapper: created child process 7171
2026-10-25 15:35:17 (7141): bin/python exited; CPU time 0.191437
2026-10-25 15:35:17 (7141): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-10-25 15:35:17 (7141): wrapper: created child process 7173
2026-10-25 15:35:19 (7141): bin/tar exited; CPU time 1.956798
2026-10-25 15:35:19 (7141): wrapper: running bin/bash (run.sh)
2026-10-25 15:35:19 (7141): wrapper: created child process 7175
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/BOINC/slots/1/bin
+++ dirname /BOINC/slots/1/bin
++ local full_path_env=/BOINC/slots/1
+++ basename /BOINC/slots/1
++ local env_name=1
++ '[' -n '' ']'
++ export CONDA_PREFIX=/BOINC/slots/1
++ CONDA_PREFIX=/BOINC/slots/1
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/BOINC/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(1) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/BOINC/slots/1/etc/conda/activate.d
++ '[' -d /BOINC/slots/1/etc/conda/activate.d ']'
+ export PATH=/BOINC/slots/1:/BOINC/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/BOINC/slots/1:/BOINC/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/BOINC/slots/1/tmp
+ TMP=/BOINC/slots/1/tmp
+ mkdir -p /BOINC/slots/1/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/BOINC/slots/1/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==26.2.1 -v
+ python -m pip install --no-dependencies atom-openmm==8.4.0 -v
+ python -m pip list
+ echo 'Extract restart'
+ tar xjvf restart.tar.bz2
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A34_A12_input.yaml
+ python bin/rbfe_production QB_A34_A12_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/gpugrid.net_gpugrid/wrapper_dev_x86_64-pc-linux-gnu() [0x42c050]
/lib64/libc.so.6(+0x41090) [0x7f3e5b54d090]
../../projects/gpugrid.net_gpugrid/wrapper_dev_x86_64-pc-linux-gnu() [0x463138]
../../projects/gpugrid.net_gpugrid/wrapper_dev_x86_64-pc-linux-gnu() [0x45f5d5]
/lib64/libc.so.6(+0x41090) [0x7f3e5b54d090]
/lib64/libc.so.6(clock_nanosleep+0x67) [0x7f3e5b5e7d05]
/lib64/libc.so.6(nanosleep+0x19) [0x7f3e5b5f3307]
/lib64/libc.so.6(usleep+0x4b) [0x7f3e5b61de89]
../../projects/gpugrid.net_gpugrid/wrapper_dev_x86_64-pc-linux-gnu() [0x4398c2]
../../projects/gpugrid.net_gpugrid/wrapper_dev_x86_64-pc-linux-gnu() [0x40b2e5]
/lib64/libc.so.6(+0x2a340) [0x7f3e5b536340]
/lib64/libc.so.6(__libc_start_main+0x8b) [0x7f3e5b536409]
../../projects/gpugrid.net_gpugrid/wrapper_dev_x86_64-pc-linux-gnu() [0x407cc5]
Exiting...
/BOINC/slots/1/lib/python3.11/multiprocessing/resource_tracker.py:254: UserWarning: resource_tracker: There appear to be 3 leaked semaphore objects to clean up at shutdown
warnings.warn('resource_tracker: There appear to be %d '
2026-10-27 08:29:04 (2239): wrapper (8.1.26018): starting
2026-10-27 08:29:33 (2239): wrapper: running bin/bash (run.sh)
2026-10-27 08:29:33 (2239): wrapper: created child process 2299
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/BOINC/slots/1/bin
+++ dirname /BOINC/slots/1/bin
++ local full_path_env=/BOINC/slots/1
+++ basename /BOINC/slots/1
++ local env_name=1
++ '[' -n '' ']'
++ export CONDA_PREFIX=/BOINC/slots/1
++ CONDA_PREFIX=/BOINC/slots/1
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/BOINC/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(1) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/BOINC/slots/1/etc/conda/activate.d
++ '[' -d /BOINC/slots/1/etc/conda/activate.d ']'
+ export PATH=/BOINC/slots/1:/BOINC/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/BOINC/slots/1:/BOINC/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/BOINC/slots/1/tmp
+ TMP=/BOINC/slots/1/tmp
+ mkdir -p /BOINC/slots/1/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/BOINC/slots/1/tmp
+ FILE=starting_sample
+ '[' -f starting_sample ']'
+ echo 'starting_sample exists, not extracting restart'
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A34_A12_input.yaml
+ python bin/rbfe_production QB_A34_A12_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "/BOINC/slots/1/bin/rbfe_production", line 8, in <module>
sys.exit(rbfe_production())
^^^^^^^^^^^^^^^^^
File "/BOINC/slots/1/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "/BOINC/slots/1/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 "/BOINC/slots/1/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 53, in __init__
self.start_worker()
File "/BOINC/slots/1/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 444, in start_worker
self._openmm_worker_makecontext()
File "/BOINC/slots/1/lib/python3.11/site-packages/atom_openmm/ommworker.py", line 229, in _openmm_worker_makecontext
self.platform = Platform.getPlatformByName(self.platform_name)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/BOINC/slots/1/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"
2026-10-27 08:30:12 (2239): bin/bash exited; CPU time 25.967767
2026-10-27 08:30:12 (2239): app exit status: 0x1
2026-10-27 08:30:12 (2239): called boinc_finish(195)
</stderr_txt>
]]>
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