Task 38645158
| Name | shp2_A21_A16_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4549_7 |
| Workunit | 31589737 |
| Created | 13 May 2026, 14:53:57 UTC |
| Sent | 13 May 2026, 14:54:05 UTC |
| Report deadline | 18 May 2026, 14:54:05 UTC |
| Received | 13 May 2026, 15:01:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643074 |
| Run time | 5 min 27 sec |
| CPU time | 2 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,851.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 712.07 MB |
| Peak swap size | 3.21 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:56:00 (2488): wrapper (7.9.26016): starting
16:56:00 (2488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
16:56:02 (2488): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:56:02 (2488): 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
16:59:39 (2488): C:/Windows/system32/cmd.exe exited; CPU time 127.968750
16:59:39 (2488): app exit status: 0x16
16:59:39 (2488): 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: 3005611 bytes.
Dumping objects ->
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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
{3835183} normal block at 0x000002846DEAF520, 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) : {3835180} normal block at 0x000002846C25DBE0, 8 bytes long.
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Data: <`Ü$l„ > 60 DC 24 6C 84 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002846C262310, 260 bytes long.
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{286} normal block at 0x000002846C2602C0, 32 bytes long.
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{285} normal block at 0x000002846C266690, 16 bytes long.
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{283} normal block at 0x000002846C2663C0, 16 bytes long.
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{281} normal block at 0x000002846C266AF0, 16 bytes long.
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{280} normal block at 0x000002846C2665A0, 16 bytes long.
Data: <`•%l„ > 60 95 25 6C 84 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002846C2660F0, 16 bytes long.
Data: <8•%l„ > 38 95 25 6C 84 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002846C260200, 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 0x000002846C266550, 16 bytes long.
Data: < •%l„ > 10 95 25 6C 84 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002846C259510, 320 bytes long.
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{275} normal block at 0x000002846C266230, 16 bytes long.
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{273} normal block at 0x000002846C260260, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
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{271} normal block at 0x000002846C260380, 32 bytes long.
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{270} normal block at 0x000002846C265F10, 16 bytes long.
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{269} normal block at 0x000002846C266640, 16 bytes long.
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{268} normal block at 0x000002846C266910, 16 bytes long.
Data: <Èn&l„ > C8 6E 26 6C 84 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002846C2664B0, 16 bytes long.
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{266} normal block at 0x000002846C2666E0, 16 bytes long.
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{265} normal block at 0x000002846C2665F0, 16 bytes long.
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{263} normal block at 0x000002846C266460, 16 bytes long.
Data: <ðR&l„ > F0 52 26 6C 84 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002846C2652F0, 40 bytes long.
Data: <`d&l„ ém„ > 60 64 26 6C 84 02 00 00 20 A1 E9 6D 84 02 00 00
{261} normal block at 0x000002846C265EC0, 16 bytes long.
Data: <0n&l„ > 30 6E 26 6C 84 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002846C266500, 16 bytes long.
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{259} normal block at 0x000002846C260440, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002846C266820, 16 bytes long.
Data: <àm&l„ > E0 6D 26 6C 84 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002846C266DE0, 992 bytes long.
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{93} normal block at 0x000002846C25F900, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002846C25DB40, 16 bytes long.
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{91} normal block at 0x000002846C24D7C0, 40 bytes long.
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{70} normal block at 0x000002846C25DDC0, 16 bytes long.
Data: < ê%÷ > 80 EA 25 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002846C25E400, 16 bytes long.
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{68} normal block at 0x000002846C25E590, 16 bytes long.
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{67} normal block at 0x000002846C25E540, 16 bytes long.
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{66} normal block at 0x000002846C25E1D0, 16 bytes long.
Data: <P "÷ > 50 04 22 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002846C25D820, 16 bytes long.
Data: <0 "÷ > 30 04 22 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002846C25E5E0, 16 bytes long.
Data: <à "÷ > E0 02 22 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002846C25E360, 16 bytes long.
Data: < "÷ > 10 04 22 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002846C25D8C0, 16 bytes long.
Data: <p "÷ > 70 04 22 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002846C25DA00, 16 bytes long.
Data: < À ÷ > 18 C0 20 8F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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