Task 38644609
| Name | shp2_A25_A16_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8192_4 |
| Workunit | 31589758 |
| Created | 9 May 2026, 0:53:24 UTC |
| Sent | 9 May 2026, 0:53:27 UTC |
| Report deadline | 14 May 2026, 0:53:27 UTC |
| Received | 9 May 2026, 1:31:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 613630 |
| Run time | 23 min 4 sec |
| CPU time | 18 min 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,036.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 836.05 MB |
| Peak swap size | 7.40 GB |
| Peak disk usage | 2.81 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>
18:08:04 (19260): wrapper (7.9.26016): starting
18:08:04 (19260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
18:08:07 (19260): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:08:07 (19260): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
18:30:12 (19260): C:/Windows/system32/cmd.exe exited; CPU time 1130.046875
18:30:12 (19260): app exit status: 0x16
18:30:12 (19260): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 17108201 bytes.
Dumping objects ->
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{3835638} normal block at 0x0000018459422C70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835627} normal block at 0x0000018459422C00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835616} normal block at 0x0000018459422B90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835605} normal block at 0x0000018459423060, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835574} normal block at 0x000001845B19B480, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835563} normal block at 0x000001845B110C70, 155 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) : {3835560} normal block at 0x000001845941ABA0, 8 bytes long.
Data: < Y„ > 00 00 8D 59 84 01 00 00
{3834734} normal block at 0x000001845B1109D0, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001845941ACE0, 8 bytes long.
Data: < ê [„ > 00 EA 0F 5B 84 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001845941EB40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000018459415E80, 80 bytes long.
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{297} normal block at 0x0000018459423CE0, 16 bytes long.
Data: <HLBY„ > 48 4C 42 59 84 01 00 00 00 00 00 00 00 00 00 00
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Data: < LBY„ > 20 4C 42 59 84 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001845941D430, 32 bytes long.
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Data: <øKBY„ > F8 4B 42 59 84 01 00 00 00 00 00 00 00 00 00 00
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Data: <ÐKBY„ > D0 4B 42 59 84 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018459423560, 16 bytes long.
Data: <¨KBY„ > A8 4B 42 59 84 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018459423F60, 16 bytes long.
Data: < KBY„ > 80 4B 42 59 84 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018459422F10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000018459423DD0, 16 bytes long.
Data: < ô@Y„ > 98 F4 40 59 84 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001845941D1F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000184594237E0, 16 bytes long.
Data: <pô@Y„ > 70 F4 40 59 84 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000184594240F0, 16 bytes long.
Data: <Hô@Y„ > 48 F4 40 59 84 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018459423970, 16 bytes long.
Data: < ô@Y„ > 20 F4 40 59 84 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018459423B50, 16 bytes long.
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{282} normal block at 0x0000018459423920, 16 bytes long.
Data: <Ðó@Y„ > D0 F3 40 59 84 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000184594244B0, 16 bytes long.
Data: <¨ó@Y„ > A8 F3 40 59 84 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001845941CD70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000018459424410, 16 bytes long.
Data: < ó@Y„ > 80 F3 40 59 84 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001845940F380, 320 bytes long.
Data: < DBY„ pÍAY„ > 10 44 42 59 84 01 00 00 70 CD 41 59 84 01 00 00
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Data: <`KBY„ > 60 4B 42 59 84 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018459424370, 16 bytes long.
Data: <8KBY„ > 38 4B 42 59 84 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001845941C7D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000018459424050, 16 bytes long.
Data: < KBY„ > 10 4B 42 59 84 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001845941D5B0, 32 bytes long.
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{272} normal block at 0x0000018459423E70, 16 bytes long.
Data: <XJBY„ > 58 4A 42 59 84 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000184594238D0, 16 bytes long.
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Data: < JBY„ > 08 4A 42 59 84 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018459423F10, 16 bytes long.
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{268} normal block at 0x0000018459423C90, 16 bytes long.
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{267} normal block at 0x0000018459423740, 16 bytes long.
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{264} normal block at 0x0000018459422E30, 40 bytes long.
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{263} normal block at 0x0000018459424460, 16 bytes long.
Data: <pIBY„ > 70 49 42 59 84 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000184594240A0, 16 bytes long.
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{261} normal block at 0x000001845941D370, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000018459423A60, 16 bytes long.
Data: < IBY„ > 20 49 42 59 84 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000018459424920, 992 bytes long.
Data: <`:BY„ pÓAY„ > 60 3A 42 59 84 01 00 00 70 D3 41 59 84 01 00 00
{95} normal block at 0x000001845941CDD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001845941AB50, 16 bytes long.
Data: <0ç@Y„ > 30 E7 40 59 84 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001845940E730, 40 bytes long.
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{70} normal block at 0x000001845941A880, 16 bytes long.
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{69} normal block at 0x000001845941B2D0, 16 bytes long.
Data: <ØW&;÷ > D8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001845941B190, 16 bytes long.
Data: <P &;÷ > 50 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001845941A8D0, 16 bytes long.
Data: <0 &;÷ > 30 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001845941A970, 16 bytes long.
Data: <à &;÷ > E0 02 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001845941AB00, 16 bytes long.
Data: < &;÷ > 10 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001845941A6F0, 16 bytes long.
Data: <p &;÷ > 70 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001845941B050, 16 bytes long.
Data: < À$;÷ > 18 C0 24 3B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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