Task 38643197
| Name | shp2_A12_A02_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5050_1 |
| Workunit | 31589653 |
| Created | 7 May 2026, 11:06:47 UTC |
| Sent | 7 May 2026, 11:06:52 UTC |
| Report deadline | 12 May 2026, 11:06:52 UTC |
| Received | 7 May 2026, 12:13:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638094 |
| Run time | 4 min 35 sec |
| CPU time | 3 min 49 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 41,018.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 770.95 MB |
| Peak swap size | 13.14 GB |
| Peak disk usage | 2.03 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:08:11 (6472): wrapper (7.9.26016): starting
22:08:11 (6472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
22:08:12 (6472): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:08:12 (6472): 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\34\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\34\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\34\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\34\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\34\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\34\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\34\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\34\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\34\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\34\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\34\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
22:12:01 (6472): C:/Windows/system32/cmd.exe exited; CPU time 229.125000
22:12:01 (6472): app exit status: 0x16
22:12:01 (6472): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 4455733 bytes.
Dumping objects ->
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{3835575} normal block at 0x0000020D88AB9A10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835564} normal block at 0x0000020D88ACFF80, 102 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) : {3835561} normal block at 0x0000020D86CFDA80, 8 bytes long.
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Data: < çΆ > 00 E7 CE 86 0D 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000020D86CF1550, 260 bytes long.
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{293} normal block at 0x0000020D86D05A90, 48 bytes long.
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{292} normal block at 0x0000020D86D062B0, 16 bytes long.
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{291} normal block at 0x0000020D86D00190, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000020D86D06AD0, 16 bytes long.
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{288} normal block at 0x0000020D86D06A80, 16 bytes long.
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{287} normal block at 0x0000020D86D065D0, 16 bytes long.
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{286} normal block at 0x0000020D86D069E0, 16 bytes long.
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{285} normal block at 0x0000020D86D06DA0, 16 bytes long.
Data: < _І > 90 5F D0 86 0D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020D86D06940, 16 bytes long.
Data: <h_І > 68 5F D0 86 0D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020D86D005B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000020D86D06D50, 16 bytes long.
Data: <@_І > 40 5F D0 86 0D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020D86D05F40, 320 bytes long.
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{280} normal block at 0x0000020D86D07070, 16 bytes long.
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{278} normal block at 0x0000020D86D00850, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x0000020D86D061C0, 16 bytes long.
Data: <psІ > 70 73 D0 86 0D 02 00 00 00 00 00 00 00 00 00 00
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{275} normal block at 0x0000020D86D07110, 16 bytes long.
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{273} normal block at 0x0000020D86D06A30, 16 bytes long.
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{272} normal block at 0x0000020D86D06710, 16 bytes long.
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{267} normal block at 0x0000020D86D05A20, 40 bytes long.
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{266} normal block at 0x0000020D86D06D00, 16 bytes long.
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{264} normal block at 0x0000020D86CFFF50, 32 bytes long.
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{262} normal block at 0x0000020D86D07180, 992 bytes long.
Data: < nІ Pÿφ > 90 6E D0 86 0D 02 00 00 50 FF CF 86 0D 02 00 00
{98} normal block at 0x0000020D86D006D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x0000020D86CFE070, 16 bytes long.
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{74} normal block at 0x0000020D86CFE570, 16 bytes long.
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{73} normal block at 0x0000020D86CFE1B0, 16 bytes long.
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{72} normal block at 0x0000020D86CFE840, 16 bytes long.
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{71} normal block at 0x0000020D86CFDBC0, 16 bytes long.
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{70} normal block at 0x0000020D86CFE020, 16 bytes long.
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{69} normal block at 0x0000020D86CFDB70, 16 bytes long.
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{68} normal block at 0x0000020D86CFDCB0, 16 bytes long.
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{67} normal block at 0x0000020D86CFE340, 16 bytes long.
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{66} normal block at 0x0000020D86CFDC60, 16 bytes long.
Data: < À ·ö > 18 C0 09 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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