Task 38643304
| Name | shp2_A12_A04_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9627_1 |
| Workunit | 31589657 |
| Created | 7 May 2026, 12:08:25 UTC |
| Sent | 7 May 2026, 12:08:35 UTC |
| Report deadline | 12 May 2026, 12:08:35 UTC |
| Received | 7 May 2026, 13:51:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 616003 |
| Run time | 1 hours 42 min 29 sec |
| CPU time | 1 hours 39 min 43 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 | 1.04 GB |
| Peak swap size | 5.94 GB |
| Peak disk usage | 3.10 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>
14:09:39 (33508): wrapper (7.9.26016): starting
14:09:39 (33508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
14:09:41 (33508): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:09:41 (33508): 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
15:51:10 (33508): C:/Windows/system32/cmd.exe exited; CPU time 5983.687500
15:51:10 (33508): app exit status: 0x16
15:51:10 (33508): 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: 99564685 bytes.
Dumping objects ->
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Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
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Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C
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{3835571} normal block at 0x0000024E94704340, 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 0x0000024E946FC140, 8 bytes long.
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Data: <0ë –N > 30 EB 10 96 4E 02 00 00
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{285} normal block at 0x0000024E9470B870, 32 bytes long.
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{284} normal block at 0x0000024E9470F2A0, 16 bytes long.
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{282} normal block at 0x0000024E9470E670, 16 bytes long.
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{281} normal block at 0x0000024E9470EF30, 16 bytes long.
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{280} normal block at 0x0000024E9470EEE0, 16 bytes long.
Data: <(Šo”N > 28 8A 6F 94 4E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024E9470F5C0, 16 bytes long.
Data: < Šo”N > 00 8A 6F 94 4E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024E9470ECB0, 16 bytes long.
Data: <؉o”N > D8 89 6F 94 4E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024E9470B4B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
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{272} normal block at 0x0000024E9470B390, 32 bytes long.
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{268} normal block at 0x0000024E9470E760, 16 bytes long.
Data: <@÷p”N > 40 F7 70 94 4E 02 00 00 00 00 00 00 00 00 00 00
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{262} normal block at 0x0000024E9470EDF0, 16 bytes long.
Data: <@’p”N > 40 92 70 94 4E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024E94709240, 40 bytes long.
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{260} normal block at 0x0000024E9470F480, 16 bytes long.
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{259} normal block at 0x0000024E9470EDA0, 16 bytes long.
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{258} normal block at 0x0000024E9470ACD0, 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 0x0000024E9470F390, 16 bytes long.
Data: <0öp”N > 30 F6 70 94 4E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024E9470F630, 992 bytes long.
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{92} normal block at 0x0000024E9470B2D0, 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 0x0000024E946FC690, 16 bytes long.
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{90} normal block at 0x0000024E94709320, 40 bytes long.
Data: < Æo”N вp”N > 90 C6 6F 94 4E 02 00 00 D0 B2 70 94 4E 02 00 00
{69} normal block at 0x0000024E946FC500, 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 0x0000024E946FBBF0, 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 0x0000024E946FC550, 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 0x0000024E946FC000, 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 0x0000024E946FBF60, 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 0x0000024E946FB8D0, 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 0x0000024E946FB9C0, 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 0x0000024E946FC1E0, 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 0x0000024E946FBF10, 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 0x0000024E946FBAB0, 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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