Task 38643138
| Name | shp2_A11_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7692_1 |
| Workunit | 31589646 |
| Created | 7 May 2026, 10:48:06 UTC |
| Sent | 7 May 2026, 10:48:14 UTC |
| Report deadline | 12 May 2026, 10:48:14 UTC |
| Received | 7 May 2026, 13:21:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647993 |
| Run time | 39 min 5 sec |
| CPU time | 35 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 56,286.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 885.82 MB |
| Peak swap size | 10.16 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:42:30 (168480): wrapper (7.9.26016): starting
06:42:30 (168480): 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
06:42:32 (168480): Library/usr/bin/tar.exe exited; CPU time 0.031250
06:42:32 (168480): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
07:20:33 (168480): C:/Windows/system32/cmd.exe exited; CPU time 2108.625000
07:20:33 (168480): app exit status: 0x16
07:20:33 (168480): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 52787413 bytes.
Dumping objects ->
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{3835224} normal block at 0x000002271FAB47F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835213} normal block at 0x000002271FAB4240, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835202} normal block at 0x000002271DC84DA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835191} normal block at 0x000002271DC84C50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835160} normal block at 0x000002271FA23B70, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835147} normal block at 0x000002271DC7EE90, 8 bytes long.
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{3833961} normal block at 0x000002271DC7FB10, 8 bytes long.
Data: < ê“ ' > 80 EA 93 1F 27 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002271DC80E60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{294} normal block at 0x000002271DC80890, 32 bytes long.
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{290} normal block at 0x000002271DC85590, 16 bytes long.
Data: <0iÈ ' > 30 69 C8 1D 27 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002271DC84EF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002271DC857C0, 16 bytes long.
Data: <鏮 ' > C8 E8 C6 1D 27 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002271DC80050, 32 bytes long.
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{286} normal block at 0x000002271DC85C20, 16 bytes long.
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{284} normal block at 0x000002271DC85310, 16 bytes long.
Data: <xèÆ ' > 78 E8 C6 1D 27 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002271DC85FE0, 16 bytes long.
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{282} normal block at 0x000002271DC85E50, 16 bytes long.
Data: <(èÆ ' > 28 E8 C6 1D 27 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002271DC854F0, 16 bytes long.
Data: < èÆ ' > 00 E8 C6 1D 27 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002271DC859A0, 16 bytes long.
Data: <ØçÆ ' > D8 E7 C6 1D 27 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002271DC7FC90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002271DC85BD0, 16 bytes long.
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{277} normal block at 0x000002271DC6E7B0, 320 bytes long.
Data: <Ð[È ' üÇ ' > D0 5B C8 1D 27 02 00 00 90 FC C7 1D 27 02 00 00
{276} normal block at 0x000002271DC85DB0, 16 bytes long.
Data: < iÈ ' > 10 69 C8 1D 27 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002271DC854A0, 16 bytes long.
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{274} normal block at 0x000002271DC80770, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002271DC86080, 16 bytes long.
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{272} normal block at 0x000002271DC80170, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002271DC85D10, 16 bytes long.
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{270} normal block at 0x000002271DC85450, 16 bytes long.
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{269} normal block at 0x000002271DC85860, 16 bytes long.
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{268} normal block at 0x000002271DC85D60, 16 bytes long.
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{267} normal block at 0x000002271DC85400, 16 bytes long.
Data: <hgÈ ' > 68 67 C8 1D 27 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002271DC85630, 16 bytes long.
Data: <@gÈ ' > 40 67 C8 1D 27 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002271DC860D0, 16 bytes long.
Data: < RÈ ' > 00 52 C8 1D 27 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002271DC85200, 40 bytes long.
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{262} normal block at 0x000002271DC853B0, 16 bytes long.
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{261} normal block at 0x000002271DC85B80, 16 bytes long.
Data: <øfÈ ' > F8 66 C8 1D 27 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002271DC80830, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002271DC85360, 16 bytes long.
Data: <ÐfÈ ' > D0 66 C8 1D 27 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002271DC866D0, 992 bytes long.
Data: <`SÈ ' 0 È ' > 60 53 C8 1D 27 02 00 00 30 08 C8 1D 27 02 00 00
{94} normal block at 0x000002271DC7FFF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002271DC7EDA0, 16 bytes long.
Data: <@PÈ ' > 40 50 C8 1D 27 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002271DC85040, 40 bytes long.
Data: < íÇ ' ðÿÇ ' > A0 ED C7 1D 27 02 00 00 F0 FF C7 1D 27 02 00 00
{71} normal block at 0x000002271DC7EE40, 16 bytes long.
Data: < êÿÇ÷ > 80 EA FF C7 F7 7F 00 00 00 00 00 00 00 00 00 00
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{69} normal block at 0x000002271DC7ED50, 16 bytes long.
Data: <øWüÇ÷ > F8 57 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002271DC7F890, 16 bytes long.
Data: <ØWüÇ÷ > D8 57 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002271DC7ECB0, 16 bytes long.
Data: <P üÇ÷ > 50 04 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002271DC7EC60, 16 bytes long.
Data: <0 üÇ÷ > 30 04 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002271DC7FAC0, 16 bytes long.
Data: <à üÇ÷ > E0 02 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002271DC7F660, 16 bytes long.
Data: < üÇ÷ > 10 04 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002271DC7F020, 16 bytes long.
Data: <p üÇ÷ > 70 04 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002271DC7EC10, 16 bytes long.
Data: < ÀúÇ÷ > 18 C0 FA C7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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