Task 38643064
| Name | shp2_A18_A04_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1676_0 |
| Workunit | 31589682 |
| Created | 7 May 2026, 10:41:29 UTC |
| Sent | 7 May 2026, 10:41:31 UTC |
| Report deadline | 12 May 2026, 10:41:31 UTC |
| Received | 7 May 2026, 12:45:27 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 622998 |
| Run time | 1 hours 51 min 31 sec |
| CPU time | 1 hours 49 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,310.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 731.70 MB |
| Peak swap size | 5.33 GB |
| Peak disk usage | 4.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:55:47 (13500): wrapper (7.9.26016): starting
05:55:47 (13500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
05:55:49 (13500): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:55:49 (13500): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
07:44:09 (13500): C:/Windows/system32/cmd.exe exited; CPU time 6599.578125
07:44:09 (13500): app exit status: 0x16
07:44:09 (13500): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 82765948 bytes.
Dumping objects ->
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{3835204} normal block at 0x00000214F2DAD7A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x00000214F2DAE060, 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: <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
{3835140} normal block at 0x00000214F635B8C0, 85 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) : {3835137} normal block at 0x00000214F2DA7320, 8 bytes long.
Data: < Dö > 00 00 44 F6 14 02 00 00
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Data: <  :ö > A0 07 3A F6 14 02 00 00
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Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{288} normal block at 0x00000214F2DA79B0, 16 bytes long.
Data: < °Úò > 10 B0 DA F2 14 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000214F2DA4150, 48 bytes long.
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{286} normal block at 0x00000214F2DA7870, 16 bytes long.
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{285} normal block at 0x00000214F2DA5800, 32 bytes long.
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{284} normal block at 0x00000214F2DA7A50, 16 bytes long.
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{282} normal block at 0x00000214F2DA7D20, 16 bytes long.
Data: < ¨Úò > 88 A8 DA F2 14 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000214F2DA71E0, 16 bytes long.
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{280} normal block at 0x00000214F2DA6F60, 16 bytes long.
Data: <8¨Úò > 38 A8 DA F2 14 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000214F2DA7550, 16 bytes long.
Data: < ¨Úò > 10 A8 DA F2 14 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000214F2DA7370, 16 bytes long.
Data: <è§Úò > E8 A7 DA F2 14 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000214F2DA4F60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000214F2DA74B0, 16 bytes long.
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{275} normal block at 0x00000214F2DAA7C0, 320 bytes long.
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{274} normal block at 0x00000214F2DA7B90, 16 bytes long.
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{272} normal block at 0x00000214F2DA5860, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000214F2DA6F10, 16 bytes long.
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{270} normal block at 0x00000214F2DA4E40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000214F2DA6E70, 16 bytes long.
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{268} normal block at 0x00000214F2DA7A00, 16 bytes long.
Data: <À®Úò > C0 AE DA F2 14 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000214F2DA7960, 16 bytes long.
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{266} normal block at 0x00000214F2DA6FB0, 16 bytes long.
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{265} normal block at 0x00000214F2DA7910, 16 bytes long.
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{262} normal block at 0x00000214F2DA7000, 16 bytes long.
Data: <à@Úò > E0 40 DA F2 14 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000214F2DA40E0, 40 bytes long.
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{260} normal block at 0x00000214F2DA7140, 16 bytes long.
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{259} normal block at 0x00000214F2DA7780, 16 bytes long.
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{258} normal block at 0x00000214F2DA5C20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000214F2DA70F0, 16 bytes long.
Data: <°­Úò > B0 AD DA F2 14 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000214F2DAADB0, 992 bytes long.
Data: <ðpÚò \Úò > F0 70 DA F2 14 02 00 00 20 5C DA F2 14 02 00 00
{92} normal block at 0x00000214F2DA5B00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000214F2DA7BE0, 16 bytes long.
Data: <Ð=Úò > D0 3D DA F2 14 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000214F2DA3DD0, 40 bytes long.
Data: <à{Úò [Úò > E0 7B DA F2 14 02 00 00 00 5B DA F2 14 02 00 00
{69} normal block at 0x00000214F2D9DB80, 16 bytes long.
Data: < êáå÷ > 80 EA E1 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000214F2D9DB30, 16 bytes long.
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{67} normal block at 0x00000214F2D9D270, 16 bytes long.
Data: <øWÞå÷ > F8 57 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000214F2D9D2C0, 16 bytes long.
Data: <ØWÞå÷ > D8 57 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000214F2D9DA40, 16 bytes long.
Data: <P Þå÷ > 50 04 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000214F2D9D9A0, 16 bytes long.
Data: <0 Þå÷ > 30 04 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000214F2D9D950, 16 bytes long.
Data: <à Þå÷ > E0 02 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000214F2D9DBD0, 16 bytes long.
Data: < Þå÷ > 10 04 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000214F2D9D860, 16 bytes long.
Data: <p Þå÷ > 70 04 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000214F2D9DC70, 16 bytes long.
Data: < ÀÜå÷ > 18 C0 DC E5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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