Task 38601871
| Name | MCL1_A08_A10_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND0435_0 |
| Workunit | 31556370 |
| Created | 9 Apr 2026, 18:42:38 UTC |
| Sent | 9 Apr 2026, 18:42:42 UTC |
| Report deadline | 14 Apr 2026, 18:42:42 UTC |
| Received | 9 Apr 2026, 22:46:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 564152 |
| Run time | 3 hours 16 min 43 sec |
| CPU time | 3 hours 7 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,381.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 428.38 MB |
| Peak swap size | 3.42 GB |
| Peak disk usage | 3.87 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>
21:30:44 (15676): wrapper (7.9.26016): starting
21:30:44 (15676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
21:30:50 (15676): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:30:50 (15676): 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
00:44:48 (15676): C:/Windows/system32/cmd.exe exited; CPU time 11226.828125
00:44:48 (15676): app exit status: 0x16
00:44:48 (15676): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 163468799 bytes.
Dumping objects ->
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{3835183} normal block at 0x0000017253515CD0, 48 bytes long.
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{3835172} normal block at 0x00000172535154F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835161} normal block at 0x0000017253515560, 48 bytes long.
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835119} normal block at 0x0000017253553880, 140 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) : {3835116} normal block at 0x00000172534E7B70, 8 bytes long.
Data: < ÛTr > 00 00 DB 54 72 01 00 00
{3834520} normal block at 0x0000017253553AF0, 140 bytes long.
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Data: < ÇMSr > 88 C7 4D 53 72 01 00 00 00 00 00 00 00 00 00 00
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{272} normal block at 0x00000172534F24E0, 16 bytes long.
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{270} normal block at 0x00000172534F25D0, 16 bytes long.
Data: < ÆMSr > 98 C6 4D 53 72 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000172534ECB60, 32 bytes long.
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{268} normal block at 0x00000172534F23F0, 16 bytes long.
Data: <pÆMSr > 70 C6 4D 53 72 01 00 00 00 00 00 00 00 00 00 00
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{59} normal block at 0x00000172534E7EE0, 16 bytes long.
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{58} normal block at 0x00000172534E7E90, 16 bytes long.
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{57} normal block at 0x00000172534E7F80, 16 bytes long.
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{56} normal block at 0x00000172534E79E0, 16 bytes long.
Data: <0 ê!ö > 30 04 EA 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000172534E7670, 16 bytes long.
Data: <à ê!ö > E0 02 EA 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000172534E80C0, 16 bytes long.
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{53} normal block at 0x00000172534E7E40, 16 bytes long.
Data: <p ê!ö > 70 04 EA 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x00000172534E75D0, 16 bytes long.
Data: < Àè!ö > 18 C0 E8 21 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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