Task 38643974
| Name | shp2_A01_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7348_2 |
| Workunit | 31589598 |
| Created | 8 May 2026, 0:09:22 UTC |
| Sent | 8 May 2026, 0:09:27 UTC |
| Report deadline | 13 May 2026, 0:09:27 UTC |
| Received | 8 May 2026, 5:22:16 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648534 |
| Run time | 48 min 52 sec |
| CPU time | 48 min 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 56,779.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.02 GB |
| Peak swap size | 9.07 GB |
| Peak disk usage | 4.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:33:03 (9816): wrapper (7.9.26016): starting
06:33:03 (9816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
06:33:04 (9816): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:33:04 (9816): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
07:21:03 (9816): C:/Windows/system32/cmd.exe exited; CPU time 2894.453125
07:21:03 (9816): app exit status: 0x16
07:21:03 (9816): 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: 46129169 bytes.
Dumping objects ->
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{3835233} normal block at 0x0000025C3C88CAE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x0000025C3C88CDF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835211} normal block at 0x0000025C3AAC53C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835200} normal block at 0x0000025C3AAC5350, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835169} normal block at 0x0000025C3C8D5F20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835158} normal block at 0x0000025C3C8EE300, 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) : {3835155} normal block at 0x0000025C3AABD7B0, 8 bytes long.
Data: < ¤:\ > 00 00 A4 3A 5C 02 00 00
{3834547} normal block at 0x0000025C3C8EEEB0, 102 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 0x0000025C3AABD990, 8 bytes long.
Data: <p9“<\ > 70 39 93 3C 5C 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025C3AAB1450, 260 bytes long.
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Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{294} normal block at 0x0000025C3AAC58C0, 16 bytes long.
Data: <Xk¬:\ > 58 6B AC 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000025C3AAC64F0, 16 bytes long.
Data: <0k¬:\ > 30 6B AC 3A 5C 02 00 00 00 00 00 00 00 00 00 00
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{291} normal block at 0x0000025C3AAC62C0, 16 bytes long.
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{290} normal block at 0x0000025C3AAC5580, 48 bytes long.
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{289} normal block at 0x0000025C3AAC6220, 16 bytes long.
Data: < ýª:\ > 98 FD AA 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000025C3AAC0F20, 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 0x0000025C3AAC6090, 16 bytes long.
Data: <pýª:\ > 70 FD AA 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025C3AAC6680, 16 bytes long.
Data: <Hýª:\ > 48 FD AA 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000025C3AAC6630, 16 bytes long.
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{283} normal block at 0x0000025C3AAC64A0, 16 bytes long.
Data: <øüª:\ > F8 FC AA 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025C3AAC6720, 16 bytes long.
Data: <Ðüª:\ > D0 FC AA 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000025C3AAC6450, 16 bytes long.
Data: <¨üª:\ > A8 FC AA 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025C3AAC0C20, 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 0x0000025C3AAC6270, 16 bytes long.
Data: < üª:\ > 80 FC AA 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025C3AAAFC80, 320 bytes long.
Data: <pb¬:\ ¬:\ > 70 62 AC 3A 5C 02 00 00 20 0C AC 3A 5C 02 00 00
{277} normal block at 0x0000025C3AAC6360, 16 bytes long.
Data: <Àj¬:\ > C0 6A AC 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000025C3AAC5B40, 16 bytes long.
Data: < j¬:\ > 98 6A AC 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025C3AAC14C0, 32 bytes long.
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{274} normal block at 0x0000025C3AAC61D0, 16 bytes long.
Data: <pj¬:\ > 70 6A AC 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025C3AAC0FE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000025C3AAC5A00, 16 bytes long.
Data: <¸i¬:\ > B8 69 AC 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025C3AAC63B0, 16 bytes long.
Data: < i¬:\ > 90 69 AC 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000025C3AAC60E0, 16 bytes long.
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{269} normal block at 0x0000025C3AAC5FF0, 16 bytes long.
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{268} normal block at 0x0000025C3AAC5FA0, 16 bytes long.
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{267} normal block at 0x0000025C3AAC5960, 16 bytes long.
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{265} normal block at 0x0000025C3AAC59B0, 16 bytes long.
Data: <ðU¬:\ > F0 55 AC 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025C3AAC55F0, 40 bytes long.
Data: <°Y¬:\ _ <\ > B0 59 AC 3A 5C 02 00 00 20 5F 8D 3C 5C 02 00 00
{263} normal block at 0x0000025C3AAC5E10, 16 bytes long.
Data: <Ðh¬:\ > D0 68 AC 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000025C3AAC6540, 16 bytes long.
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{261} normal block at 0x0000025C3AAC1820, 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 0x0000025C3AAC5F00, 16 bytes long.
Data: < h¬:\ > 80 68 AC 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000025C3AAC6880, 992 bytes long.
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{95} normal block at 0x0000025C3AAC1400, 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 0x0000025C3AABD9E0, 16 bytes long.
Data: < Q¬:\ > 20 51 AC 3A 5C 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000025C3AAC5120, 40 bytes long.
Data: <àÙ«:\ ¬:\ > E0 D9 AB 3A 5C 02 00 00 00 14 AC 3A 5C 02 00 00
{72} normal block at 0x0000025C3AABDA80, 16 bytes long.
Data: < êý ÷ > 80 EA FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000025C3AABDF80, 16 bytes long.
Data: <@éý ÷ > 40 E9 FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000025C3AABE0C0, 16 bytes long.
Data: <øWú ÷ > F8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000025C3AABD760, 16 bytes long.
Data: <ØWú ÷ > D8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000025C3AABD490, 16 bytes long.
Data: <P ú ÷ > 50 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025C3AABE020, 16 bytes long.
Data: <0 ú ÷ > 30 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025C3AABD3A0, 16 bytes long.
Data: <à ú ÷ > E0 02 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000025C3AABDC10, 16 bytes long.
Data: < ú ÷ > 10 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000025C3AABD440, 16 bytes long.
Data: <p ú ÷ > 70 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000025C3AABDFD0, 16 bytes long.
Data: < Àø ÷ > 18 C0 F8 00 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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