Task 38643026
| Name | shp2_A11_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2687_0 |
| Workunit | 31589647 |
| Created | 7 May 2026, 10:38:04 UTC |
| Sent | 7 May 2026, 10:38:15 UTC |
| Report deadline | 12 May 2026, 10:38:15 UTC |
| Received | 7 May 2026, 23:11:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 614877 |
| Run time | 2 hours 50 min 28 sec |
| CPU time | 2 hours 44 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,722.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 822.25 MB |
| Peak swap size | 4.10 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
22:20:34 (20792): wrapper (7.9.26016): starting
22:20:34 (20792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A13_0.pdb
QB_A11_A13_0.xml
QB_A11_A13.inpcrd
QB_A11_A13_input.yaml
QB_A11_A13.pdb
QB_A11_A13.prmtop
QB_A11_A13_sys.xml
run.bat
run.sh
22:20:36 (20792): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:20:36 (20792): 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 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
01:09:48 (20792): C:/Windows/system32/cmd.exe exited; CPU time 9880.515625
01:09:48 (20792): app exit status: 0x16
01:09:48 (20792): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 136063935 bytes.
Dumping objects ->
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{3835336} normal block at 0x000002C5767A4CB0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835325} normal block at 0x000002C5767A4A80, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835314} normal block at 0x000002C5767A4B60, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x000002C5767A4A10, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835272} normal block at 0x000002C578395280, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835261} normal block at 0x000002C5783AD3A0, 100 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) : {3835258} normal block at 0x000002C57679D2A0, 8 bytes long.
Data: < wvÅ > 00 00 77 76 C5 02 00 00
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{3833959} normal block at 0x000002C57679DDE0, 8 bytes long.
Data: <P×xvÅ > 50 D7 78 76 C5 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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{293} normal block at 0x000002C5767A1660, 32 bytes long.
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{291} normal block at 0x000002C5767A6100, 16 bytes long.
Data: <@gzvÅ > 40 67 7A 76 C5 02 00 00 00 00 00 00 00 00 00 00
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Data: < gzvÅ > 18 67 7A 76 C5 02 00 00 00 00 00 00 00 00 00 00
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{287} normal block at 0x000002C5767A5ED0, 16 bytes long.
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{286} normal block at 0x000002C5767A1000, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002C5767A5B60, 16 bytes long.
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{283} normal block at 0x000002C5767A54D0, 16 bytes long.
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{282} normal block at 0x000002C5767A6060, 16 bytes long.
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{281} normal block at 0x000002C5767A6290, 16 bytes long.
Data: <H zvÅ > 48 08 7A 76 C5 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C5767A6010, 16 bytes long.
Data: < zvÅ > 20 08 7A 76 C5 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C5767A5980, 16 bytes long.
Data: <ø zvÅ > F8 07 7A 76 C5 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C5767A0BE0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{277} normal block at 0x000002C5767A5890, 16 bytes long.
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{275} normal block at 0x000002C5767A5B10, 16 bytes long.
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{274} normal block at 0x000002C5767A55C0, 16 bytes long.
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{273} normal block at 0x000002C5767A0B80, 32 bytes long.
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{271} normal block at 0x000002C5767A1600, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002C5767A5FC0, 16 bytes long.
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{269} normal block at 0x000002C5767A5660, 16 bytes long.
Data: < ezvÅ > A0 65 7A 76 C5 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C5767A5CF0, 16 bytes long.
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{267} normal block at 0x000002C5767A5A20, 16 bytes long.
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{266} normal block at 0x000002C5767A5A70, 16 bytes long.
Data: <(ezvÅ > 28 65 7A 76 C5 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C5767A5F70, 16 bytes long.
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{263} normal block at 0x000002C5767A63D0, 16 bytes long.
Data: <ÀHzvÅ > C0 48 7A 76 C5 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C5767A48C0, 40 bytes long.
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{261} normal block at 0x000002C5767A59D0, 16 bytes long.
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{260} normal block at 0x000002C5767A5930, 16 bytes long.
Data: <¸dzvÅ > B8 64 7A 76 C5 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C5767A0AC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002C5767A5E30, 16 bytes long.
Data: < dzvÅ > 90 64 7A 76 C5 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002C5767A6490, 992 bytes long.
Data: <0^zvÅ À zvÅ > 30 5E 7A 76 C5 02 00 00 C0 0A 7A 76 C5 02 00 00
{93} normal block at 0x000002C5767A12A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002C57679DB10, 16 bytes long.
Data: <ÐäxvÅ > D0 E4 78 76 C5 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002C57678E4D0, 40 bytes long.
Data: < ÛyvÅ   zvÅ > 10 DB 79 76 C5 02 00 00 A0 12 7A 76 C5 02 00 00
{70} normal block at 0x000002C57679D7F0, 16 bytes long.
Data: < êáy÷ > 80 EA E1 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002C57679D980, 16 bytes long.
Data: <@éáy÷ > 40 E9 E1 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C57679DA20, 16 bytes long.
Data: <øWÞy÷ > F8 57 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C57679D700, 16 bytes long.
Data: <ØWÞy÷ > D8 57 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C57679D4D0, 16 bytes long.
Data: <P Þy÷ > 50 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C57679D390, 16 bytes long.
Data: <0 Þy÷ > 30 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C57679D070, 16 bytes long.
Data: <à Þy÷ > E0 02 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C57679D660, 16 bytes long.
Data: < Þy÷ > 10 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002C57679DD90, 16 bytes long.
Data: <p Þy÷ > 70 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002C57679D6B0, 16 bytes long.
Data: < ÀÜy÷ > 18 C0 DC 79 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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