Task 38699130
| Name | test_437-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND2056_0 |
| Workunit | 31639563 |
| Created | 3 Nov 2026, 15:41:17 UTC |
| Sent | 3 Nov 2026, 15:41:22 UTC |
| Report deadline | 8 Nov 2026, 15:41:22 UTC |
| Received | 3 Nov 2026, 19:45:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 400693 |
| Run time | 1 hours 31 min 4 sec |
| CPU time | 1 hours 23 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,172.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 646.86 MB |
| Peak swap size | 3.70 GB |
| Peak disk usage | 4.08 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
19:17:21 (6984): wrapper (7.9.26016): starting
19:17:21 (6984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
19:17:25 (6984): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:17:25 (6984): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\14\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\14\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
20:44:41 (6984): C:/Windows/system32/cmd.exe exited; CPU time 5038.906250
20:44:41 (6984): app exit status: 0x16
20:44:41 (6984): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 57291665 bytes.
Dumping objects ->
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{3835121} normal block at 0x000002222B031520, 48 bytes long.
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{3835110} normal block at 0x000002222B0313D0, 48 bytes long.
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{3835099} normal block at 0x000002222B031130, 48 bytes long.
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{3835088} normal block at 0x000002222B0314B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835046} normal block at 0x00000222294AD7F0, 145 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835043} normal block at 0x0000022229456A60, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022229461890, 260 bytes long.
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{276} normal block at 0x000002222945BF10, 32 bytes long.
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{256} normal block at 0x00000222294630F0, 16 bytes long.
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{255} normal block at 0x0000022229463BA0, 992 bytes long.
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{91} normal block at 0x000002222945BDF0, 32 bytes long.
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{90} normal block at 0x0000022229456EC0, 16 bytes long.
Data: <@ÙE)" > 40 D9 45 29 22 02 00 00 00 00 00 00 00 00 00 00
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{65} normal block at 0x0000022229456E70, 16 bytes long.
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{64} normal block at 0x0000022229456AB0, 16 bytes long.
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{61} normal block at 0x0000022229457280, 16 bytes long.
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{60} normal block at 0x0000022229457000, 16 bytes long.
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{59} normal block at 0x0000022229457230, 16 bytes long.
Data: < À ö > 18 C0 13 16 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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