Task 38643112
| Name | shp2_A21_A06_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0702_0 |
| Workunit | 31589728 |
| Created | 7 May 2026, 10:46:00 UTC |
| Sent | 7 May 2026, 10:46:02 UTC |
| Report deadline | 12 May 2026, 10:46:02 UTC |
| Received | 7 May 2026, 11:40:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 477993 |
| Run time | 24 min 7 sec |
| CPU time | 16 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,883.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 845.57 MB |
| Peak swap size | 5.37 GB |
| Peak disk usage | 3.86 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:19:52 (3260): wrapper (7.9.26016): starting
13:19:52 (3260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
13:19:59 (3260): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:19:59 (3260): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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
13:39:07 (3260): C:/Windows/system32/cmd.exe exited; CPU time 986.078125
13:39:07 (3260): app exit status: 0x16
13:39:07 (3260): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 17965671 bytes.
Dumping objects ->
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{3835206} normal block at 0x0000025C92690CC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835195} normal block at 0x0000025C926910B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x0000025C90B2E430, 141 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) : {3835139} normal block at 0x0000025C90AD0560, 8 bytes long.
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Data: < 4v’\ > 20 34 76 92 5C 02 00 00
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{285} normal block at 0x0000025C90AD62C0, 16 bytes long.
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{283} normal block at 0x0000025C90AD60E0, 16 bytes long.
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{282} normal block at 0x0000025C90AD64A0, 16 bytes long.
Data: < ú¬ \ > 80 FA AC 90 5C 02 00 00 00 00 00 00 00 00 00 00
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Data: <0ú¬ \ > 30 FA AC 90 5C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000025C90AD5F00, 16 bytes long.
Data: < ú¬ \ > 08 FA AC 90 5C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025C90AD0BC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000025C90AD6680, 16 bytes long.
Data: <àù¬ \ > E0 F9 AC 90 5C 02 00 00 00 00 00 00 00 00 00 00
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{272} normal block at 0x0000025C90AD5EB0, 16 bytes long.
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Data: <hi­ \ > 68 69 AD 90 5C 02 00 00 00 00 00 00 00 00 00 00
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{262} normal block at 0x0000025C90AD3B20, 40 bytes long.
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{261} normal block at 0x0000025C90AD5FF0, 16 bytes long.
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{260} normal block at 0x0000025C90AD5DC0, 16 bytes long.
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Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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{257} normal block at 0x0000025C90AD6880, 992 bytes long.
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{93} normal block at 0x0000025C90AD16A0, 32 bytes long.
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{92} normal block at 0x0000025C90AD06F0, 16 bytes long.
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{91} normal block at 0x0000025C90AD3DC0, 40 bytes long.
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{69} normal block at 0x0000025C90AD0AB0, 16 bytes long.
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{68} normal block at 0x0000025C90ACFE80, 16 bytes long.
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Data: <ØWOÏ÷ > D8 57 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025C90AD0470, 16 bytes long.
Data: <P OÏ÷ > 50 04 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000025C90AD06A0, 16 bytes long.
Data: <0 OÏ÷ > 30 04 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000025C90AD05B0, 16 bytes long.
Data: <à OÏ÷ > E0 02 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000025C90ACFCF0, 16 bytes long.
Data: < OÏ÷ > 10 04 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000025C90AD0510, 16 bytes long.
Data: <p OÏ÷ > 70 04 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000025C90AD0A60, 16 bytes long.
Data: < ÀMÏ÷ > 18 C0 4D CF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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