Task 38643368
| Name | tnks2_A02_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1480_7 |
| Workunit | 31585198 |
| Created | 7 May 2026, 13:00:52 UTC |
| Sent | 7 May 2026, 13:00:59 UTC |
| Report deadline | 12 May 2026, 13:00:59 UTC |
| Received | 7 May 2026, 18:18:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 616003 |
| Run time | 1 min 53 sec |
| CPU time | 18 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,912.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 562.55 MB |
| Peak swap size | 5.10 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:15:20 (25684): wrapper (7.9.26016): starting
20:15:20 (25684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
20:15:21 (25684): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:15:21 (25684): 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 'E:\Boinc\Data\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 'E:\Boinc\Data\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 "E:\Boinc\Data\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\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
20:16:18 (25684): C:/Windows/system32/cmd.exe exited; CPU time 18.968750
20:16:18 (25684): app exit status: 0x16
20:16:18 (25684): called boinc_finish(195)
0 bytes in 0 Free Blocks.
686 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: 989509 bytes.
Dumping objects ->
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{3835646} normal block at 0x000002A56C70E580, 32 bytes long.
Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835635} normal block at 0x000002A56C70E2E0, 32 bytes long.
Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74
{3835624} normal block at 0x000002A56C70DB00, 32 bytes long.
Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835613} normal block at 0x000002A56C70DCE0, 32 bytes long.
Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C
{3835582} normal block at 0x000002A56C5C1020, 48 bytes long.
Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835571} normal block at 0x000002A56AB340C0, 255 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) : {3835568} normal block at 0x000002A56AB2C230, 8 bytes long.
Data: < k¥ > 00 00 08 6B A5 02 00 00
{3834761} normal block at 0x000002A56AB33E40, 255 bytes long.
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{3833957} normal block at 0x000002A56AB2BC90, 8 bytes long.
Data: <0ë\l¥ > 30 EB 5C 6C A5 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002A56AB34200, 260 bytes long.
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{295} normal block at 0x000002A56AB28FF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{290} normal block at 0x000002A56AB3E7B0, 16 bytes long.
Data: <àø³j¥ > E0 F8 B3 6A A5 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A56AB3E760, 16 bytes long.
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{288} normal block at 0x000002A56AB3EE40, 16 bytes long.
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{287} normal block at 0x000002A56AB39390, 48 bytes long.
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{286} normal block at 0x000002A56AB3F4D0, 16 bytes long.
Data: <ÈŠ²j¥ > C8 8A B2 6A A5 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A56AB3B090, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002A56AB3EB70, 16 bytes long.
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{282} normal block at 0x000002A56AB3EDF0, 16 bytes long.
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{281} normal block at 0x000002A56AB3EA80, 16 bytes long.
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{280} normal block at 0x000002A56AB3EB20, 16 bytes long.
Data: <(Š²j¥ > 28 8A B2 6A A5 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A56AB3E8F0, 16 bytes long.
Data: < Š²j¥ > 00 8A B2 6A A5 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A56AB3E670, 16 bytes long.
Data: <؉²j¥ > D8 89 B2 6A A5 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A56AB3BA50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002A56AB3ECB0, 16 bytes long.
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{275} normal block at 0x000002A56AB289B0, 320 bytes long.
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{274} normal block at 0x000002A56AB3F5C0, 16 bytes long.
Data: <pø³j¥ > 70 F8 B3 6A A5 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A56AB3EA30, 16 bytes long.
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{272} normal block at 0x000002A56AB3B390, 32 bytes long.
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{271} normal block at 0x000002A56AB3F340, 16 bytes long.
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{270} normal block at 0x000002A56AB3B0F0, 32 bytes long.
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{269} normal block at 0x000002A56AB3F570, 16 bytes long.
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{268} normal block at 0x000002A56AB3E940, 16 bytes long.
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{264} normal block at 0x000002A56AB3E710, 16 bytes long.
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{262} normal block at 0x000002A56AB3F520, 16 bytes long.
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{261} normal block at 0x000002A56AB392B0, 40 bytes long.
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{260} normal block at 0x000002A56AB3EF80, 16 bytes long.
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{259} normal block at 0x000002A56AB3F2A0, 16 bytes long.
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{258} normal block at 0x000002A56AB3B030, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002A56AB3F480, 16 bytes long.
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{256} normal block at 0x000002A56AB3F630, 992 bytes long.
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{92} normal block at 0x000002A56AB3B9F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002A56AB2C1E0, 16 bytes long.
Data: < ³j¥ > 10 90 B3 6A A5 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002A56AB39010, 40 bytes long.
Data: <àÁ²j¥ ð¹³j¥ > E0 C1 B2 6A A5 02 00 00 F0 B9 B3 6A A5 02 00 00
{69} normal block at 0x000002A56AB2BB50, 16 bytes long.
Data: < êÓøö > 80 EA D3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A56AB2BB00, 16 bytes long.
Data: <@éÓøö > 40 E9 D3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A56AB2BAB0, 16 bytes long.
Data: <øWÐøö > F8 57 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A56AB2B920, 16 bytes long.
Data: <ØWÐøö > D8 57 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A56AB2BBF0, 16 bytes long.
Data: <P Ðøö > 50 04 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A56AB2C320, 16 bytes long.
Data: <0 Ðøö > 30 04 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A56AB2B9C0, 16 bytes long.
Data: <à Ðøö > E0 02 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A56AB2C0F0, 16 bytes long.
Data: < Ðøö > 10 04 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A56AB2C0A0, 16 bytes long.
Data: <p Ðøö > 70 04 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A56AB2BD80, 16 bytes long.
Data: < ÀÎøö > 18 C0 CE F8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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