Task 38643023
| Name | shp2_A11_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3174_0 |
| Workunit | 31589644 |
| Created | 7 May 2026, 10:37:54 UTC |
| Sent | 7 May 2026, 10:37:59 UTC |
| Report deadline | 12 May 2026, 10:37:59 UTC |
| Received | 7 May 2026, 20:21:02 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 14 min 2 sec |
| CPU time | 2 hours 9 min 4 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 | 937.86 MB |
| Peak swap size | 4.33 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (87) - exit code 195 (0xc3)</message>
<stderr_txt>
20:06:26 (11584): wrapper (7.9.26016): starting
20:06:26 (11584): 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
20:06:28 (11584): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:06:28 (11584): 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
22:19:16 (11584): C:/Windows/system32/cmd.exe exited; CPU time 7744.640625
22:19:16 (11584): app exit status: 0x16
22:19:16 (11584): 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: 106953323 bytes.
Dumping objects ->
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{3835336} normal block at 0x00000213C3404E70, 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 0x00000213C3404C40, 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 0x00000213C3404B60, 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 0x00000213C3404D90, 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 0x00000213C506A080, 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 0x00000213C507D1C0, 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 0x00000213C33FD9D0, 8 bytes long.
Data: < †Ã > 00 00 86 C3 13 02 00 00
{3834596} normal block at 0x00000213C507CB80, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x00000213C33FDCF0, 8 bytes long.
Data: <P×>Ã > 50 D7 3E C3 13 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000213C33F1680, 260 bytes long.
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{296} normal block at 0x00000213C33F2770, 80 bytes long.
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Data: < g@Ã > 18 67 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000213C34056B0, 16 bytes long.
Data: <ðf@Ã > F0 66 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000213C3404E00, 48 bytes long.
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{287} normal block at 0x00000213C3406010, 16 bytes long.
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{286} normal block at 0x00000213C3400B80, 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 0x00000213C34059D0, 16 bytes long.
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{283} normal block at 0x00000213C3405660, 16 bytes long.
Data: < @Ã > 98 08 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000213C3405FC0, 16 bytes long.
Data: <p @Ã > 70 08 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000213C3405CF0, 16 bytes long.
Data: <H @Ã > 48 08 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000213C3405DE0, 16 bytes long.
Data: < @Ã > 20 08 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000213C3405610, 16 bytes long.
Data: <ø @Ã > F8 07 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000213C3401840, 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 0x00000213C34055C0, 16 bytes long.
Data: <Ð @Ã > D0 07 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000213C34007D0, 320 bytes long.
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{274} normal block at 0x00000213C3405E30, 16 bytes long.
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{273} normal block at 0x00000213C3400A60, 32 bytes long.
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{272} normal block at 0x00000213C34061F0, 16 bytes long.
Data: < f@Ã > 80 66 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000213C3400FA0, 32 bytes long.
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{269} normal block at 0x00000213C34057F0, 16 bytes long.
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{268} normal block at 0x00000213C3405C50, 16 bytes long.
Data: <xe@Ã > 78 65 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000213C3405570, 16 bytes long.
Data: <Pe@Ã > 50 65 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000213C3406150, 16 bytes long.
Data: <(e@Ã > 28 65 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
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{262} normal block at 0x00000213C3404F50, 40 bytes long.
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{261} normal block at 0x00000213C34057A0, 16 bytes long.
Data: <àd@Ã > E0 64 40 C3 13 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000213C3406420, 16 bytes long.
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{259} normal block at 0x00000213C3401300, 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 0x00000213C3405F70, 16 bytes long.
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{257} normal block at 0x00000213C3406490, 992 bytes long.
Data: <p_@Ã @Ã > 70 5F 40 C3 13 02 00 00 00 13 40 C3 13 02 00 00
{93} normal block at 0x00000213C3401600, 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 0x00000213C33FD1B0, 16 bytes long.
Data: <Ðä>Ã > D0 E4 3E C3 13 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000213C33EE4D0, 40 bytes long.
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{70} normal block at 0x00000213C33FD980, 16 bytes long.
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{69} normal block at 0x00000213C33FD570, 16 bytes long.
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{68} normal block at 0x00000213C33FD0C0, 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 0x00000213C33FDBB0, 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 0x00000213C33FDB60, 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 0x00000213C33FD390, 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 0x00000213C33FD930, 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 0x00000213C33FDF20, 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 0x00000213C33FDA70, 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 0x00000213C33FD070, 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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