Task 38643391
| Name | shp2_A09_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5437_6 |
| Workunit | 31589638 |
| Created | 7 May 2026, 13:16:23 UTC |
| Sent | 7 May 2026, 13:16:25 UTC |
| Report deadline | 12 May 2026, 13:16:25 UTC |
| Received | 7 May 2026, 15:56:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628049 |
| Run time | 7 min 43 sec |
| CPU time | 6 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 40,099.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 944.78 MB |
| Peak swap size | 10.50 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:47:40 (7464): wrapper (7.9.26016): starting
17:47:40 (7464): 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
17:47:42 (7464): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:47:42 (7464): 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
17:54:27 (7464): C:/Windows/system32/cmd.exe exited; CPU time 361.546875
17:54:27 (7464): app exit status: 0x16
17:54:27 (7464): 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: 8206777 bytes.
Dumping objects ->
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{3835245} normal block at 0x0000020C78C021E0, 48 bytes long.
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{3835234} normal block at 0x0000020C78C01F40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835223} normal block at 0x0000020C78BB5440, 48 bytes long.
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{3835212} normal block at 0x0000020C78BB53D0, 48 bytes long.
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{3835181} normal block at 0x0000020C7A9D4880, 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) : {3835168} normal block at 0x0000020C78BAB160, 8 bytes long.
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Data: <@M»x > 40 4D BB 78 0C 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020C78BB1CC0, 260 bytes long.
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{281} normal block at 0x0000020C78BB6290, 16 bytes long.
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{280} normal block at 0x0000020C78BAEF90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000020C78BB66A0, 16 bytes long.
Data: < »x > 10 07 BB 78 0C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020C78BB0710, 320 bytes long.
Data: < f»x ïºx > A0 66 BB 78 0C 02 00 00 90 EF BA 78 0C 02 00 00
{277} normal block at 0x0000020C78BB6DD0, 16 bytes long.
Data: <pq»x > 70 71 BB 78 0C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020C78BB6420, 16 bytes long.
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{274} normal block at 0x0000020C78BB62E0, 16 bytes long.
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{269} normal block at 0x0000020C78BB6470, 16 bytes long.
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{267} normal block at 0x0000020C78BB6AB0, 16 bytes long.
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{264} normal block at 0x0000020C78BB5830, 40 bytes long.
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{263} normal block at 0x0000020C78BB6BA0, 16 bytes long.
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{261} normal block at 0x0000020C78BAF650, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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{259} normal block at 0x0000020C78BB6F30, 992 bytes long.
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{95} normal block at 0x0000020C78BAF2F0, 32 bytes long.
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Data: <ÀW»x > C0 57 BB 78 0C 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000020C78BB57C0, 40 bytes long.
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{72} normal block at 0x0000020C78BAB2A0, 16 bytes long.
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{71} normal block at 0x0000020C78BAAD00, 16 bytes long.
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{69} normal block at 0x0000020C78BAAE90, 16 bytes long.
Data: <ØWÞ ÷ > D8 57 DE 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020C78BAB070, 16 bytes long.
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{67} normal block at 0x0000020C78BAB200, 16 bytes long.
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{66} normal block at 0x0000020C78BAB110, 16 bytes long.
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{65} normal block at 0x0000020C78BAAE40, 16 bytes long.
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{64} normal block at 0x0000020C78BAB750, 16 bytes long.
Data: <p Þ ÷ > 70 04 DE 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020C78BAB980, 16 bytes long.
Data: < ÀÜ ÷ > 18 C0 DC 81 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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