Task 38644076
| Name | shp2_A20_A10_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3780_7 |
| Workunit | 31589698 |
| Created | 8 May 2026, 3:01:14 UTC |
| Sent | 8 May 2026, 3:01:16 UTC |
| Report deadline | 13 May 2026, 3:01:16 UTC |
| Received | 8 May 2026, 3:45:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629717 |
| Run time | 42 min 36 sec |
| CPU time | 42 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 28,392.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 963.93 MB |
| Peak swap size | 13.63 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:02:28 (155164): wrapper (7.9.26016): starting
22:02:28 (155164): 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
22:02:30 (155164): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:02:30 (155164): 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\32\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\32\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\32\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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\32\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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
22:43:58 (155164): C:/Windows/system32/cmd.exe exited; CPU time 2527.140625
22:43:58 (155164): app exit status: 0x16
22:43:58 (155164): 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: 66378969 bytes.
Dumping objects ->
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{3835300} normal block at 0x0000023FAEBFA5D0, 48 bytes long.
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{3835289} normal block at 0x0000023FAEBFA800, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835278} normal block at 0x0000023FAEBFAD40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x0000023FAEBFADB0, 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
{3835225} normal block at 0x0000023FAEBFE860, 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) : {3835222} normal block at 0x0000023FACF1EB70, 8 bytes long.
Data: < � > 00 00 E8 AC 3F 02 00 00
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{3833961} normal block at 0x0000023FACF1E670, 8 bytes long.
Data: < ëÿ¬? > 80 EB FF AC 3F 02 00 00
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{288} normal block at 0x0000023FACF26480, 16 bytes long.
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{287} normal block at 0x0000023FACF1FEB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000023FACF265C0, 16 bytes long.
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{284} normal block at 0x0000023FACF25D00, 16 bytes long.
Data: <(¤ñ¬? > 28 A4 F1 AC 3F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023FACF26110, 16 bytes long.
Data: < ¤ñ¬? > 00 A4 F1 AC 3F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023FACF25850, 16 bytes long.
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{281} normal block at 0x0000023FACF25C60, 16 bytes long.
Data: <°£ñ¬? > B0 A3 F1 AC 3F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023FACF25940, 16 bytes long.
Data: < £ñ¬? > 88 A3 F1 AC 3F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023FACF206F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000023FACF26390, 16 bytes long.
Data: <`£ñ¬? > 60 A3 F1 AC 3F 02 00 00 00 00 00 00 00 00 00 00
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{275} normal block at 0x0000023FACF26430, 16 bytes long.
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{274} normal block at 0x0000023FACF20690, 32 bytes long.
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{273} normal block at 0x0000023FACF261B0, 16 bytes long.
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{271} normal block at 0x0000023FACF26070, 16 bytes long.
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{270} normal block at 0x0000023FACF26570, 16 bytes long.
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{269} normal block at 0x0000023FACF25CB0, 16 bytes long.
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{268} normal block at 0x0000023FACF266B0, 16 bytes long.
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{267} normal block at 0x0000023FACF25B70, 16 bytes long.
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{266} normal block at 0x0000023FACF26340, 16 bytes long.
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{264} normal block at 0x0000023FACF25E90, 16 bytes long.
Data: <P@ò¬? > 50 40 F2 AC 3F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023FACF24050, 40 bytes long.
Data: < ^ò¬? 0Ò¹®? > 90 5E F2 AC 3F 02 00 00 30 D2 B9 AE 3F 02 00 00
{262} normal block at 0x0000023FACF25AD0, 16 bytes long.
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{261} normal block at 0x0000023FACF25E40, 16 bytes long.
Data: <Hgò¬? > 48 67 F2 AC 3F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023FACF1FF70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000023FACF263E0, 16 bytes long.
Data: < gò¬? > 20 67 F2 AC 3F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023FACF26720, 992 bytes long.
Data: <àcò¬? pÿñ¬? > E0 63 F2 AC 3F 02 00 00 70 FF F1 AC 3F 02 00 00
{94} normal block at 0x0000023FACF20510, 32 bytes long.
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{93} normal block at 0x0000023FACF1EA80, 16 bytes long.
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{71} normal block at 0x0000023FACF1EF30, 16 bytes long.
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{70} normal block at 0x0000023FACF1EB20, 16 bytes long.
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{69} normal block at 0x0000023FACF1F520, 16 bytes long.
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{68} normal block at 0x0000023FACF1EE90, 16 bytes long.
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{67} normal block at 0x0000023FACF1E800, 16 bytes long.
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{66} normal block at 0x0000023FACF1EE40, 16 bytes long.
Data: <0 ÷ > 30 04 14 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023FACF1E9E0, 16 bytes long.
Data: <à ÷ > E0 02 14 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023FACF1E6C0, 16 bytes long.
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{63} normal block at 0x0000023FACF1F160, 16 bytes long.
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{62} normal block at 0x0000023FACF1F250, 16 bytes long.
Data: < À ÷ > 18 C0 12 15 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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