Task 38643942
| Name | shp2_A16_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6633_8 |
| Workunit | 31589671 |
| Created | 7 May 2026, 23:25:10 UTC |
| Sent | 7 May 2026, 23:25:18 UTC |
| Report deadline | 12 May 2026, 23:25:18 UTC |
| Received | 8 May 2026, 19:40:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 583368 |
| Run time | 4 hours 53 min 17 sec |
| CPU time | 4 hours 53 min 17 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,958.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 885.59 MB |
| Peak swap size | 10.16 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
Operativsystemet kan ikke kj�re %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:49:06 (12044): wrapper (7.9.26016): starting
16:49:06 (12044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
16:49:07 (12044): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:49:07 (12044): 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 'D:\ProgramData\BOINC\slots\12\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 'D:\ProgramData\BOINC\slots\12\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 "D:\ProgramData\BOINC\slots\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\12\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
21:38:56 (12044): C:/Windows/system32/cmd.exe exited; CPU time 17597.109375
21:38:56 (12044): app exit status: 0x16
21:38:56 (12044): 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: 301093515 bytes.
Dumping objects ->
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{3835264} normal block at 0x00000255EED80760, 48 bytes long.
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{3835253} normal block at 0x00000255EED806F0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
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Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x00000255F0BB9160, 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) : {3835208} normal block at 0x00000255EED7DC50, 8 bytes long.
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{3834567} normal block at 0x00000255F0BB8DF0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000255EED70B10, 260 bytes long.
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{288} normal block at 0x00000255EED80450, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000255EED86110, 16 bytes long.
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Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000255EED85A80, 16 bytes long.
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{279} normal block at 0x00000255EED85DA0, 16 bytes long.
Data: <h ×îU > 68 06 D7 EE 55 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000255EED80E60, 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 0x00000255EED85800, 16 bytes long.
Data: <@ ×îU > 40 06 D7 EE 55 02 00 00 00 00 00 00 00 00 00 00
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{274} normal block at 0x00000255EED86020, 16 bytes long.
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{272} normal block at 0x00000255EED85C10, 16 bytes long.
Data: <phØîU > 70 68 D8 EE 55 02 00 00 00 00 00 00 00 00 00 00
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{267} normal block at 0x00000255EED86070, 16 bytes long.
Data: <@gØîU > 40 67 D8 EE 55 02 00 00 00 00 00 00 00 00 00 00
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{262} normal block at 0x00000255EED803E0, 40 bytes long.
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{261} normal block at 0x00000255EED86340, 16 bytes long.
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{259} normal block at 0x00000255EED81820, 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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{257} normal block at 0x00000255EED86680, 992 bytes long.
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{93} normal block at 0x00000255EED81AC0, 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 0x00000255EED7D4D0, 16 bytes long.
Data: <p ØîU > 70 0A D8 EE 55 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000255EED80A70, 40 bytes long.
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{68} normal block at 0x00000255EED7D660, 16 bytes long.
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{67} normal block at 0x00000255EED7D480, 16 bytes long.
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{66} normal block at 0x00000255EED7D340, 16 bytes long.
Data: <P $Û÷ > 50 04 24 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000255EED7D2A0, 16 bytes long.
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{64} normal block at 0x00000255EED7D430, 16 bytes long.
Data: <à $Û÷ > E0 02 24 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000255EED7DB60, 16 bytes long.
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{62} normal block at 0x00000255EED7DE30, 16 bytes long.
Data: <p $Û÷ > 70 04 24 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000255EED7D7A0, 16 bytes long.
Data: < À"Û÷ > 18 C0 22 DB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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