Task 38699955
| Name | test_72-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND9790_0 |
| Workunit | 31640298 |
| Created | 6 Nov 2026, 9:49:57 UTC |
| Sent | 6 Nov 2026, 9:50:02 UTC |
| Report deadline | 11 Nov 2026, 9:50:02 UTC |
| Received | 6 Nov 2026, 10:17:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 400693 |
| Run time | 26 min 35 sec |
| CPU time | 21 min 46 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 | 640.34 MB |
| Peak swap size | 3.69 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
10:54:10 (7636): wrapper (7.9.26016): starting
10:54:10 (7636): 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
10:54:14 (7636): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:54:14 (7636): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
11:17:27 (7636): C:/Windows/system32/cmd.exe exited; CPU time 1306.109375
11:17:27 (7636): app exit status: 0x16
11:17:27 (7636): 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: 14911659 bytes.
Dumping objects ->
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{3835099} normal block at 0x00000218FFD57D90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
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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 0x00000218FFD80860, 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 0x00000218FFD28360, 8 bytes long.
Data: < e > 00 00 65 81 18 02 00 00
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{286} normal block at 0x00000218FFD2E790, 48 bytes long.
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{283} normal block at 0x00000218FFD346C0, 16 bytes long.
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{281} normal block at 0x00000218FFD33F90, 16 bytes long.
Data: < `Ñÿ > 18 60 D1 FF 18 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000218FFD34670, 16 bytes long.
Data: <ð_Ñÿ > F0 5F D1 FF 18 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000218FFD34210, 16 bytes long.
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{278} normal block at 0x00000218FFD34170, 16 bytes long.
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{277} normal block at 0x00000218FFD33EF0, 16 bytes long.
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{276} normal block at 0x00000218FFD2C730, 32 bytes long.
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{275} normal block at 0x00000218FFD34AD0, 16 bytes long.
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{266} normal block at 0x00000218FFD33BD0, 16 bytes long.
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{260} normal block at 0x00000218FFD2EBF0, 40 bytes long.
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{259} normal block at 0x00000218FFD34620, 16 bytes long.
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{255} normal block at 0x00000218FFD34B40, 992 bytes long.
Data: <`=Óÿ 0ÐÒÿ > 60 3D D3 FF 18 02 00 00 30 D0 D2 FF 18 02 00 00
{91} normal block at 0x00000218FFD2CEB0, 32 bytes long.
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{90} normal block at 0x00000218FFD27E10, 16 bytes long.
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{65} normal block at 0x00000218FFD28540, 16 bytes long.
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{64} normal block at 0x00000218FFD28770, 16 bytes long.
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{63} normal block at 0x00000218FFD284A0, 16 bytes long.
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{62} normal block at 0x00000218FFD28450, 16 bytes long.
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{61} normal block at 0x00000218FFD28310, 16 bytes long.
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{60} normal block at 0x00000218FFD278C0, 16 bytes long.
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{59} normal block at 0x00000218FFD28680, 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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