Task 38643628
| Name | shp2_A01_A05_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9440_3 |
| Workunit | 31589593 |
| Created | 7 May 2026, 16:35:57 UTC |
| Sent | 7 May 2026, 16:36:00 UTC |
| Report deadline | 12 May 2026, 16:36:00 UTC |
| Received | 7 May 2026, 16:41:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648286 |
| Run time | 3 min 8 sec |
| CPU time | 1 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,588.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 724.71 MB |
| Peak swap size | 7.15 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:37:13 (1404): wrapper (7.9.26016): starting
18:37:13 (1404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
18:37:15 (1404): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:37:15 (1404): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
18:39:13 (1404): C:/Windows/system32/cmd.exe exited; CPU time 106.750000
18:39:13 (1404): app exit status: 0x16
18:39:13 (1404): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 1259009 bytes.
Dumping objects ->
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{3835248} normal block at 0x00000298497E8D40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835237} normal block at 0x00000298497E83A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835226} normal block at 0x00000298497E8950, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x00000298497E8A30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835184} normal block at 0x000002984B3F2E50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x000002984B451F50, 160 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) : {3835170} normal block at 0x00000298497BD700, 8 bytes long.
Data: < ÒI > 00 00 D2 49 98 02 00 00
{3834573} normal block at 0x000002984B452030, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833979} normal block at 0x00000298497BDF70, 8 bytes long.
Data: < ÙzI > 00 D9 7A 49 98 02 00 00
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x00000298497B0D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x00000298497B24B0, 80 bytes long.
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Data: <P]|I > 50 5D 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x00000298497BF5B0, 32 bytes long.
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Data: < ]|I > 00 5D 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000298497C5990, 16 bytes long.
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{299} normal block at 0x00000298497C5710, 16 bytes long.
Data: <°\|I > B0 5C 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000298497C14C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{297} normal block at 0x00000298497C51C0, 16 bytes long.
Data: <XôzI > 58 F4 7A 49 98 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000298497C01B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{295} normal block at 0x00000298497C4AE0, 16 bytes long.
Data: <0ôzI > 30 F4 7A 49 98 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000298497C55D0, 16 bytes long.
Data: < ôzI > 08 F4 7A 49 98 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000298497C5490, 16 bytes long.
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{291} normal block at 0x00000298497C4E00, 16 bytes long.
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{290} normal block at 0x00000298497C5080, 16 bytes long.
Data: < ózI > 90 F3 7A 49 98 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000298497C4A90, 16 bytes long.
Data: <hózI > 68 F3 7A 49 98 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000298497C02D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{287} normal block at 0x00000298497C5120, 16 bytes long.
Data: <@ózI > 40 F3 7A 49 98 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000298497AF340, 320 bytes long.
Data: < Q|I Ð |I > 20 51 7C 49 98 02 00 00 D0 02 7C 49 98 02 00 00
{285} normal block at 0x00000298497C4D60, 16 bytes long.
Data: < \|I > 90 5C 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000298497C57B0, 16 bytes long.
Data: <h\|I > 68 5C 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000298497BF970, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{282} normal block at 0x00000298497C58F0, 16 bytes long.
Data: <@\|I > 40 5C 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000298497BFB50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{280} normal block at 0x00000298497C5030, 16 bytes long.
Data: < [|I > 88 5B 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000298497C5580, 16 bytes long.
Data: <`[|I > 60 5B 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000298497C4BD0, 16 bytes long.
Data: <8[|I > 38 5B 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000298497C53A0, 16 bytes long.
Data: < [|I > 10 5B 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000298497C4CC0, 16 bytes long.
Data: <èZ|I > E8 5A 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000298497C5440, 16 bytes long.
Data: <ÀZ|I > C0 5A 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000298497C5800, 16 bytes long.
Data: < |I > 90 12 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000298497C1290, 40 bytes long.
Data: < X|I P.?K > 00 58 7C 49 98 02 00 00 50 2E 3F 4B 98 02 00 00
{271} normal block at 0x00000298497C53F0, 16 bytes long.
Data: < Z|I > A0 5A 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000298497C50D0, 16 bytes long.
Data: <xZ|I > 78 5A 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000298497BFA30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{268} normal block at 0x00000298497C56C0, 16 bytes long.
Data: <PZ|I > 50 5A 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000298497C5A50, 992 bytes long.
Data: <ÀV|I 0ú{I > C0 56 7C 49 98 02 00 00 30 FA 7B 49 98 02 00 00
{103} normal block at 0x00000298497BFCD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{102} normal block at 0x00000298497BDB60, 16 bytes long.
Data: <Ð |I > D0 10 7C 49 98 02 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x00000298497C10D0, 40 bytes long.
Data: <`Û{I Ðü{I > 60 DB 7B 49 98 02 00 00 D0 FC 7B 49 98 02 00 00
{80} normal block at 0x00000298497BDE80, 16 bytes long.
Data: < ꯄö > 80 EA AF 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x00000298497BDD40, 16 bytes long.
Data: <@鯄ö > 40 E9 AF 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x00000298497BD200, 16 bytes long.
Data: <øW¬„ö > F8 57 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000298497BD4D0, 16 bytes long.
Data: <ØW¬„ö > D8 57 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000298497BDE30, 16 bytes long.
Data: <P ¬„ö > 50 04 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000298497BDCF0, 16 bytes long.
Data: <0 ¬„ö > 30 04 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000298497BDCA0, 16 bytes long.
Data: <à ¬„ö > E0 02 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000298497BD340, 16 bytes long.
Data: < ¬„ö > 10 04 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000298497BDC50, 16 bytes long.
Data: <p ¬„ö > 70 04 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000298497BD8E0, 16 bytes long.
Data: < ˻㚠> 18 C0 AA 84 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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