Task 38644763
| Name | shp2_A26_A19_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2569_6 |
| Workunit | 31589768 |
| Created | 9 May 2026, 12:42:25 UTC |
| Sent | 9 May 2026, 12:42:28 UTC |
| Report deadline | 14 May 2026, 12:42:28 UTC |
| Received | 9 May 2026, 20:44:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618719 |
| Run time | 7 hours 38 min 36 sec |
| CPU time | 7 hours 18 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,538.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 781.92 MB |
| Peak swap size | 2.46 GB |
| Peak disk usage | 3.38 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>
15:12:12 (10416): wrapper (7.9.26016): starting
15:12:12 (10416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
15:12:16 (10416): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:12:16 (10416): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
22:44:08 (10416): C:/Windows/system32/cmd.exe exited; CPU time 26327.859375
22:44:08 (10416): app exit status: 0x16
22:44:08 (10416): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 285841555 bytes.
Dumping objects ->
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Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x000001705F340FB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835212} normal block at 0x000001705F3415D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835201} normal block at 0x000001705F341250, 48 bytes long.
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{3835170} normal block at 0x000001705F3EEDF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x000001705F360930, 145 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) : {3835156} normal block at 0x000001705D8DB410, 8 bytes long.
Data: < U_p > 00 00 55 5F 70 01 00 00
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{3833945} normal block at 0x000001705D8DB140, 8 bytes long.
Data: < n›]p > 80 6E 9B 5D 70 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001705D8E4BA0, 260 bytes long.
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{283} normal block at 0x000001705D8E6130, 16 bytes long.
Data: <hsŽ]p > 68 73 8E 5D 70 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001705D8E64F0, 16 bytes long.
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{280} normal block at 0x000001705D8E6BD0, 16 bytes long.
Data: <(ûŒ]p > 28 FB 8C 5D 70 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001705D8E1CD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001705D8E6860, 16 bytes long.
Data: < ûŒ]p > 00 FB 8C 5D 70 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001705D8E6180, 16 bytes long.
Data: <ØúŒ]p > D8 FA 8C 5D 70 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001705D8E6810, 16 bytes long.
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{274} normal block at 0x000001705D8E67C0, 16 bytes long.
Data: < úŒ]p > 88 FA 8C 5D 70 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001705D8E5EB0, 16 bytes long.
Data: <`úŒ]p > 60 FA 8C 5D 70 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001705D8E6090, 16 bytes long.
Data: <8úŒ]p > 38 FA 8C 5D 70 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001705D8E2090, 32 bytes long.
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{270} normal block at 0x000001705D8E6770, 16 bytes long.
Data: < úŒ]p > 10 FA 8C 5D 70 01 00 00 00 00 00 00 00 00 00 00
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Data: <pgŽ]p Ž]p > 70 67 8E 5D 70 01 00 00 90 20 8E 5D 70 01 00 00
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{266} normal block at 0x000001705D8E2690, 32 bytes long.
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{265} normal block at 0x000001705D8E5E60, 16 bytes long.
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{264} normal block at 0x000001705D8E1E50, 32 bytes long.
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{263} normal block at 0x000001705D8E61D0, 16 bytes long.
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{262} normal block at 0x000001705D8E6450, 16 bytes long.
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{261} normal block at 0x000001705D8E6950, 16 bytes long.
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{259} normal block at 0x000001705D8E6360, 16 bytes long.
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{258} normal block at 0x000001705D8E6900, 16 bytes long.
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{256} normal block at 0x000001705D8E5FA0, 16 bytes long.
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{255} normal block at 0x000001705D8E1430, 40 bytes long.
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{254} normal block at 0x000001705D8E6680, 16 bytes long.
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{253} normal block at 0x000001705D8E66D0, 16 bytes long.
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{252} normal block at 0x000001705D8E1F10, 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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{86} normal block at 0x000001705D8E2570, 32 bytes long.
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{84} normal block at 0x000001705D8E12E0, 40 bytes long.
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{63} normal block at 0x000001705D8DBE60, 16 bytes long.
Data: < ê Šö > 80 EA 19 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001705D8DB5A0, 16 bytes long.
Data: <@é Šö > 40 E9 19 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001705D8DBF50, 16 bytes long.
Data: <øW Šö > F8 57 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001705D8DBF00, 16 bytes long.
Data: <ØW Šö > D8 57 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001705D8DB4B0, 16 bytes long.
Data: <P Šö > 50 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001705D8DB0A0, 16 bytes long.
Data: <0 Šö > 30 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001705D8DB910, 16 bytes long.
Data: <à Šö > E0 02 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001705D8DBE10, 16 bytes long.
Data: < Šö > 10 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001705D8DB9B0, 16 bytes long.
Data: <p Šö > 70 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001705D8DB2D0, 16 bytes long.
Data: < À Šö > 18 C0 14 8A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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