Task 38643437
| Name | shp2_A12_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4156_2 |
| Workunit | 31589650 |
| Created | 7 May 2026, 13:55:50 UTC |
| Sent | 7 May 2026, 13:55:53 UTC |
| Report deadline | 12 May 2026, 13:55:53 UTC |
| Received | 7 May 2026, 16:48:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648534 |
| Run time | 1 hours 19 min 24 sec |
| CPU time | 1 hours 18 min 59 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 | 1,002.00 MB |
| Peak swap size | 9.13 GB |
| Peak disk usage | 3.10 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>
17:28:06 (25724): wrapper (7.9.26016): starting
17:28:06 (25724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
17:28:07 (25724): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:28:07 (25724): 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
18:46:40 (25724): C:/Windows/system32/cmd.exe exited; CPU time 4739.078125
18:46:40 (25724): app exit status: 0x16
18:46:40 (25724): 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: 74954975 bytes.
Dumping objects ->
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{3835222} normal block at 0x00000171550D0B50, 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 0x0000017153305290, 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 0x0000017153305220, 48 bytes long.
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{3835169} normal block at 0x00000171551469E0, 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 0x000001715515EA80, 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 0x00000171532FD2E0, 8 bytes long.
Data: < |Sq > 00 00 7C 53 71 01 00 00
{3834547} normal block at 0x000001715515EDF0, 102 bytes long.
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Data: < Ú.Sq > 90 DA 2E 53 71 01 00 00
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Data: < k0Sq > 00 6B 30 53 71 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000017153305760, 48 bytes long.
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{289} normal block at 0x0000017153305930, 16 bytes long.
Data: <hý.Sq > 68 FD 2E 53 71 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000017153300DA0, 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 0x0000017153306380, 16 bytes long.
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{285} normal block at 0x0000017153305A70, 16 bytes long.
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{284} normal block at 0x0000017153306650, 16 bytes long.
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{283} normal block at 0x0000017153306790, 16 bytes long.
Data: <Èü.Sq > C8 FC 2E 53 71 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017153306010, 16 bytes long.
Data: < ü.Sq > A0 FC 2E 53 71 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017153305A20, 16 bytes long.
Data: <xü.Sq > 78 FC 2E 53 71 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017153300C20, 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 0x0000017153305B10, 16 bytes long.
Data: <Pü.Sq > 50 FC 2E 53 71 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000171532EFC50, 320 bytes long.
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{276} normal block at 0x0000017153306100, 16 bytes long.
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{275} normal block at 0x0000017153301460, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000171533061F0, 16 bytes long.
Data: < j0Sq > 90 6A 30 53 71 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000017153301160, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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Data: < i0Sq > 88 69 30 53 71 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017153305AC0, 16 bytes long.
Data: <`i0Sq > 60 69 30 53 71 01 00 00 00 00 00 00 00 00 00 00
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Data: <ðV0Sq > F0 56 30 53 71 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000171533056F0, 40 bytes long.
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{263} normal block at 0x0000017153305F70, 16 bytes long.
Data: <ðh0Sq > F0 68 30 53 71 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000171533065B0, 16 bytes long.
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{261} normal block at 0x0000017153301580, 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 0x0000017153305F20, 16 bytes long.
Data: < h0Sq > A0 68 30 53 71 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000171533068A0, 992 bytes long.
Data: < _0Sq 0Sq > 20 5F 30 53 71 01 00 00 80 15 30 53 71 01 00 00
{95} normal block at 0x0000017153301400, 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 0x00000171532FD420, 16 bytes long.
Data: < V0Sq > 80 56 30 53 71 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000017153305680, 40 bytes long.
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{72} normal block at 0x00000171532FDA10, 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 0x00000171532FD790, 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 0x00000171532FD7E0, 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 0x00000171532FD1F0, 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 0x00000171532FE0A0, 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 0x00000171532FD600, 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 0x00000171532FD920, 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 0x00000171532FD1A0, 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 0x00000171532FD970, 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 0x00000171532FD6A0, 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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