Task 38644853
| Name | shp2_A20_A10_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1340_5 |
| Workunit | 31589697 |
| Created | 10 May 2026, 5:15:56 UTC |
| Sent | 10 May 2026, 5:16:02 UTC |
| Report deadline | 15 May 2026, 5:16:02 UTC |
| Received | 10 May 2026, 8:55:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642492 |
| Run time | 1 hours 38 min 37 sec |
| CPU time | 1 hours 27 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 46,388.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 993.23 MB |
| Peak swap size | 9.09 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:16:28 (7500): wrapper (7.9.26016): starting
09:16:28 (7500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
09:16:29 (7500): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:16:29 (7500): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
10:54:32 (7500): C:/Windows/system32/cmd.exe exited; CPU time 5243.984375
10:54:32 (7500): app exit status: 0x16
10:54:32 (7500): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 82628745 bytes.
Dumping objects ->
{3835285} normal block at 0x000001C64DC7AFF0, 48 bytes long.
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{3835274} normal block at 0x000001C64DC55230, 48 bytes long.
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{3835263} normal block at 0x000001C64DC551C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835252} normal block at 0x000001C64DC55540, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x000001C64DC55150, 48 bytes long.
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{3835210} normal block at 0x000001C64F9B9340, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835199} normal block at 0x000001C64F96CB20, 235 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) : {3835196} normal block at 0x000001C64DC4DCA0, 8 bytes long.
Data: < ÁMÆ > 00 00 C1 4D C6 01 00 00
{3834575} normal block at 0x000001C64F8CEC40, 235 bytes long.
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Data: < 3¡OÆ > 20 33 A1 4F C6 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C64DC414F0, 260 bytes long.
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{285} normal block at 0x000001C64DC55FF0, 16 bytes long.
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{283} normal block at 0x000001C64DC565E0, 16 bytes long.
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{282} normal block at 0x000001C64DC552A0, 48 bytes long.
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{281} normal block at 0x000001C64DC55BE0, 16 bytes long.
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{280} normal block at 0x000001C64DC51B70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001C64DC55B90, 16 bytes long.
Data: <@ïÃMÆ > 40 EF C3 4D C6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C64DC55E60, 16 bytes long.
Data: < ïÃMÆ > 18 EF C3 4D C6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C64DC55E10, 16 bytes long.
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{275} normal block at 0x000001C64DC55780, 16 bytes long.
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{274} normal block at 0x000001C64DC56180, 16 bytes long.
Data: < îÃMÆ > A0 EE C3 4D C6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C64DC56450, 16 bytes long.
Data: <xîÃMÆ > 78 EE C3 4D C6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C64DC510F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001C64DC559B0, 16 bytes long.
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{270} normal block at 0x000001C64DC3EE50, 320 bytes long.
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{269} normal block at 0x000001C64DC55DC0, 16 bytes long.
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{268} normal block at 0x000001C64DC55D70, 16 bytes long.
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{267} normal block at 0x000001C64DC51990, 32 bytes long.
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{266} normal block at 0x000001C64DC55910, 16 bytes long.
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{265} normal block at 0x000001C64DC51690, 32 bytes long.
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{264} normal block at 0x000001C64DC55A50, 16 bytes long.
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{263} normal block at 0x000001C64DC55A00, 16 bytes long.
Data: < hÅMÆ > 00 68 C5 4D C6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C64DC55730, 16 bytes long.
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{261} normal block at 0x000001C64DC562C0, 16 bytes long.
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{260} normal block at 0x000001C64DC55AA0, 16 bytes long.
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{259} normal block at 0x000001C64DC55960, 16 bytes long.
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{257} normal block at 0x000001C64DC55820, 16 bytes long.
Data: <pPÅMÆ > 70 50 C5 4D C6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C64DC55070, 40 bytes long.
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{255} normal block at 0x000001C64DC55D20, 16 bytes long.
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{254} normal block at 0x000001C64DC55CD0, 16 bytes long.
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{253} normal block at 0x000001C64DC51A50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001C64DC558C0, 16 bytes long.
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{251} normal block at 0x000001C64DC566F0, 992 bytes long.
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{87} normal block at 0x000001C64DC51510, 32 bytes long.
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{86} normal block at 0x000001C64DC4E060, 16 bytes long.
Data: <`ÜÃMÆ > 60 DC C3 4D C6 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001C64DC3DC60, 40 bytes long.
Data: <`àÄMÆ ÅMÆ > 60 E0 C4 4D C6 01 00 00 10 15 C5 4D C6 01 00 00
{64} normal block at 0x000001C64DC4DC00, 16 bytes long.
Data: < ê ’÷ > 80 EA 0C 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C64DC4E010, 16 bytes long.
Data: <@é ’÷ > 40 E9 0C 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C64DC4DE80, 16 bytes long.
Data: <øW ’÷ > F8 57 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C64DC4D200, 16 bytes long.
Data: <ØW ’÷ > D8 57 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C64DC4DFC0, 16 bytes long.
Data: <P ’÷ > 50 04 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C64DC4D930, 16 bytes long.
Data: <0 ’÷ > 30 04 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C64DC4DDE0, 16 bytes long.
Data: <à ’÷ > E0 02 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C64DC4D390, 16 bytes long.
Data: < ’÷ > 10 04 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C64DC4D660, 16 bytes long.
Data: <p ’÷ > 70 04 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001C64DC4DD90, 16 bytes long.
Data: < À ’÷ > 18 C0 07 92 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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