Task 38644434
| Name | shp2_A12_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4156_5 |
| Workunit | 31589650 |
| Created | 8 May 2026, 16:34:50 UTC |
| Sent | 8 May 2026, 16:34:54 UTC |
| Report deadline | 13 May 2026, 16:34:54 UTC |
| Received | 11 May 2026, 22:31:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647027 |
| Run time | 7 hours 38 min 32 sec |
| CPU time | 7 hours 38 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,814.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 947.86 MB |
| Peak swap size | 13.37 GB |
| Peak disk usage | 3.44 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:59:12 (14796): wrapper (7.9.26016): starting
16:59:12 (14796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
16:59:17 (14796): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:59:17 (14796): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
00:31:20 (14796): C:/Windows/system32/cmd.exe exited; CPU time 27512.187500
00:31:20 (14796): app exit status: 0x16
00:31:20 (14796): called boinc_finish(195)
0 bytes in 0 Free Blocks.
496 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: 306170445 bytes.
Dumping objects ->
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{3835238} normal block at 0x0000021BC9B41480, 48 bytes long.
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{3835227} normal block at 0x0000021BC9B408B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835216} normal block at 0x0000021BC9B41410, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x0000021BC9B412C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835174} normal block at 0x0000021BC9C323F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835163} normal block at 0x0000021BC9C90940, 120 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) : {3835160} normal block at 0x0000021BC7FE71B0, 8 bytes long.
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{3834551} normal block at 0x0000021BC9C90880, 120 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x0000021BC7FE7160, 8 bytes long.
Data: <  ÉÉ > A0 17 C9 C9 1B 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000021BC7FF1160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021BC7FEC430, 80 bytes long.
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Data: <à5ÿÇ > E0 35 FF C7 1B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021BC7FF2AB0, 16 bytes long.
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{284} normal block at 0x0000021BC7FF23D0, 16 bytes long.
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{281} normal block at 0x0000021BC7FECEF0, 32 bytes long.
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{280} normal block at 0x0000021BC7FF2380, 16 bytes long.
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{278} normal block at 0x0000021BC7FF2420, 16 bytes long.
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{277} normal block at 0x0000021BC7FF2920, 16 bytes long.
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{276} normal block at 0x0000021BC7FF1F70, 16 bytes long.
Data: <8[ýÇ > 38 5B FD C7 1B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021BC7FF2600, 16 bytes long.
Data: < [ýÇ > 10 5B FD C7 1B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021BC7FF2B50, 16 bytes long.
Data: <èZýÇ > E8 5A FD C7 1B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021BC7FEC6B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000021BC7FF2330, 16 bytes long.
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{270} normal block at 0x0000021BC7FF2E20, 16 bytes long.
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{268} normal block at 0x0000021BC7FECDD0, 32 bytes long.
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{266} normal block at 0x0000021BC7FEC9B0, 32 bytes long.
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{265} normal block at 0x0000021BC7FF2C90, 16 bytes long.
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{264} normal block at 0x0000021BC7FF28D0, 16 bytes long.
Data: <@4ÿÇ > 40 34 FF C7 1B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021BC7FF2740, 16 bytes long.
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{262} normal block at 0x0000021BC7FF2B00, 16 bytes long.
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{258} normal block at 0x0000021BC7FF2E70, 16 bytes long.
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{257} normal block at 0x0000021BC7FEB340, 40 bytes long.
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{255} normal block at 0x0000021BC7FF29C0, 16 bytes long.
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{254} normal block at 0x0000021BC7FECD70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000021BC7FF2290, 16 bytes long.
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{252} normal block at 0x0000021BC7FF3330, 992 bytes long.
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{88} normal block at 0x0000021BC7FECE90, 32 bytes long.
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{86} normal block at 0x0000021BC7FEB260, 40 bytes long.
Data: <@iþÇ ÎþÇ > 40 69 FE C7 1B 02 00 00 90 CE FE C7 1B 02 00 00
{65} normal block at 0x0000021BC7FE68A0, 16 bytes long.
Data: < êÊ‘÷ > 80 EA CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021BC7FE7020, 16 bytes long.
Data: <@éÊ‘÷ > 40 E9 CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021BC7FE6FD0, 16 bytes long.
Data: <øWÇ‘÷ > F8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021BC7FE6800, 16 bytes long.
Data: <ØWÇ‘÷ > D8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021BC7FE70C0, 16 bytes long.
Data: <P Ç‘÷ > 50 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021BC7FE6D00, 16 bytes long.
Data: <0 Ç‘÷ > 30 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000021BC7FE6760, 16 bytes long.
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{58} normal block at 0x0000021BC7FE6670, 16 bytes long.
Data: < Ç‘÷ > 10 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000021BC7FE6530, 16 bytes long.
Data: <p Ç‘÷ > 70 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000021BC7FE6A80, 16 bytes long.
Data: < ÀÅ‘÷ > 18 C0 C5 91 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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