Task 38643163
| Name | shp2_A09_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5446_1 |
| Workunit | 31589636 |
| Created | 7 May 2026, 10:50:36 UTC |
| Sent | 7 May 2026, 10:50:41 UTC |
| Report deadline | 12 May 2026, 10:50:41 UTC |
| Received | 7 May 2026, 11:22:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 561721 |
| Run time | 6 min 22 sec |
| CPU time | 3 min 17 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,148.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 831.25 MB |
| Peak swap size | 17.65 GB |
| Peak disk usage | 4.13 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
13:17:07 (4576): wrapper (7.9.26016): starting
13:17:07 (4576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
13:17:13 (4576): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:17:13 (4576): 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
13:20:55 (4576): C:/Windows/system32/cmd.exe exited; CPU time 197.828125
13:20:55 (4576): app exit status: 0x16
13:20:55 (4576): 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: 4325775 bytes.
Dumping objects ->
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{3835617} normal block at 0x0000022989EE9750, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835606} normal block at 0x0000022989EE97C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835595} normal block at 0x0000022989EE9280, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835584} normal block at 0x0000022989EE9360, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835553} normal block at 0x000002298BD96000, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835542} normal block at 0x000002298BDAEE40, 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) : {3835539} normal block at 0x0000022989EB9120, 8 bytes long.
Data: < ¶‹) > 00 00 B6 8B 29 02 00 00
{3834719} normal block at 0x000002298BDAECE0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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Data: <pçÊ‹) > 70 E7 CA 8B 29 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000022989EBF3A0, 260 bytes long.
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{300} normal block at 0x0000022989EAB040, 80 bytes long.
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{296} normal block at 0x0000022989EC6080, 16 bytes long.
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{293} normal block at 0x0000022989EC6300, 16 bytes long.
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{292} normal block at 0x0000022989EBFB30, 48 bytes long.
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{291} normal block at 0x0000022989EC68F0, 16 bytes long.
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{290} normal block at 0x0000022989EBE7C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000022989EC62B0, 16 bytes long.
Data: < ]ê‰) > 80 5D EA 89 29 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022989EC6030, 16 bytes long.
Data: <X]ê‰) > 58 5D EA 89 29 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022989EC5E50, 16 bytes long.
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{285} normal block at 0x0000022989EC5DB0, 16 bytes long.
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{284} normal block at 0x0000022989EC6CB0, 16 bytes long.
Data: <à\ê‰) > E0 5C EA 89 29 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022989EC6760, 16 bytes long.
Data: <¸\ê‰) > B8 5C EA 89 29 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022989EBDDA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000022989EC6670, 16 bytes long.
Data: < \ê‰) > 90 5C EA 89 29 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022989EA5C90, 320 bytes long.
Data: <pfì‰)  Ýë‰) > 70 66 EC 89 29 02 00 00 A0 DD EB 89 29 02 00 00
{279} normal block at 0x0000022989EC61C0, 16 bytes long.
Data: <`oì‰) > 60 6F EC 89 29 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022989EC6800, 16 bytes long.
Data: <8oì‰) > 38 6F EC 89 29 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022989EBE1C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000022989EC6490, 16 bytes long.
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{275} normal block at 0x0000022989EBDD40, 32 bytes long.
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{274} normal block at 0x0000022989EC5D60, 16 bytes long.
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{273} normal block at 0x0000022989EC6580, 16 bytes long.
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{272} normal block at 0x0000022989EC5EA0, 16 bytes long.
Data: < nì‰) > 08 6E EC 89 29 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022989EC6C60, 16 bytes long.
Data: <àmì‰) > E0 6D EC 89 29 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022989EC67B0, 16 bytes long.
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{269} normal block at 0x0000022989EC6710, 16 bytes long.
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{267} normal block at 0x0000022989EC6AD0, 16 bytes long.
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{266} normal block at 0x0000022989EBF890, 40 bytes long.
Data: <Ðjì‰) `Ù‹) > D0 6A EC 89 29 02 00 00 00 60 D9 8B 29 02 00 00
{265} normal block at 0x0000022989EC5FE0, 16 bytes long.
Data: <pmì‰) > 70 6D EC 89 29 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022989EC5E00, 16 bytes long.
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{263} normal block at 0x0000022989EBE760, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000022989EC6260, 16 bytes long.
Data: < mì‰) > 20 6D EC 89 29 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022989EC6D20, 992 bytes long.
Data: <`bì‰) `çë‰) > 60 62 EC 89 29 02 00 00 60 E7 EB 89 29 02 00 00
{97} normal block at 0x0000022989EBEBE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000022989EB96C0, 16 bytes long.
Data: <°÷ë‰) > B0 F7 EB 89 29 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000022989EBF7B0, 40 bytes long.
Data: <À–ë‰) àëë‰) > C0 96 EB 89 29 02 00 00 E0 EB EB 89 29 02 00 00
{74} normal block at 0x0000022989EB9490, 16 bytes long.
Data: < êÁ®÷ > 80 EA C1 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000022989EB9C60, 16 bytes long.
Data: <@éÁ®÷ > 40 E9 C1 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000022989EB98F0, 16 bytes long.
Data: <øW¾®÷ > F8 57 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000022989EB95D0, 16 bytes long.
Data: <ØW¾®÷ > D8 57 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022989EB98A0, 16 bytes long.
Data: <P ¾®÷ > 50 04 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022989EB9850, 16 bytes long.
Data: <0 ¾®÷ > 30 04 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022989EB9760, 16 bytes long.
Data: <à ¾®÷ > E0 02 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022989EB9C10, 16 bytes long.
Data: < ¾®÷ > 10 04 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022989EB94E0, 16 bytes long.
Data: <p ¾®÷ > 70 04 BE AE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022989EB92B0, 16 bytes long.
Data: < À¼®÷ > 18 C0 BC AE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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