Task 38642048
| Name | tnks2_A16_A11_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND4592_1 |
| Workunit | 31588857 |
| Created | 4 May 2026, 12:40:50 UTC |
| Sent | 4 May 2026, 12:40:50 UTC |
| Report deadline | 9 May 2026, 12:40:50 UTC |
| Received | 4 May 2026, 13:15:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648534 |
| Run time | 31 min 17 sec |
| CPU time | 30 min 13 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 | 521.95 MB |
| Peak swap size | 8.21 GB |
| Peak disk usage | 2.92 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>
14:43:07 (1940): wrapper (7.9.26016): starting
14:43:07 (1940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
14:43:08 (1940): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:43:08 (1940): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
15:13:38 (1940): C:/Windows/system32/cmd.exe exited; CPU time 1813.265625
15:13:38 (1940): app exit status: 0x16
15:13:38 (1940): 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: 28198671 bytes.
Dumping objects ->
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{3835233} normal block at 0x00000246FB59F140, 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 0x00000246FB59F220, 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 0x00000246F98D7420, 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 0x00000246F98D7340, 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 0x00000246FB5E8470, 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 0x00000246FB600C10, 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 0x00000246F98CDCC0, 8 bytes long.
Data: < ÎùF > 00 00 CE F9 46 02 00 00
{3834547} normal block at 0x00000246FB6001C0, 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 0x00000246F98CDBD0, 8 bytes long.
Data: < Ú‹ùF > 90 DA 8B F9 46 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000246F98C12F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000246F98C26B0, 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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Data: < ùF > 18 08 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
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Data: <È ùF > C8 07 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000246F98D81F0, 16 bytes long.
Data: <  ùF > A0 07 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000246F98D76C0, 48 bytes long.
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{289} normal block at 0x00000246F98D81A0, 16 bytes long.
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{288} normal block at 0x00000246F98D12B0, 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 0x00000246F98D7A20, 16 bytes long.
Data: <Pý‹ùF > 50 FD 8B F9 46 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000246F98D7D40, 16 bytes long.
Data: <(ý‹ùF > 28 FD 8B F9 46 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000246F98D80B0, 16 bytes long.
Data: < ý‹ùF > 00 FD 8B F9 46 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000246F98D8650, 16 bytes long.
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{282} normal block at 0x00000246F98D7C00, 16 bytes long.
Data: <°ü‹ùF > B0 FC 8B F9 46 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000246F98D8010, 16 bytes long.
Data: < ü‹ùF > 88 FC 8B F9 46 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000246F98D19D0, 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 0x00000246F98D7AC0, 16 bytes long.
Data: <`ü‹ùF > 60 FC 8B F9 46 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000246F98BFC60, 320 bytes long.
Data: <Àz ùF Ð ùF > C0 7A 8D F9 46 02 00 00 D0 19 8D F9 46 02 00 00
{277} normal block at 0x00000246F98D7E30, 16 bytes long.
Data: < ùF > 80 07 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000246F98D84C0, 16 bytes long.
Data: <X ùF > 58 07 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000246F98D0B90, 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 0x00000246F98D7C50, 16 bytes long.
Data: <0 ùF > 30 07 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000246F98D0CB0, 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 0x00000246F98D86F0, 16 bytes long.
Data: <x ùF > 78 06 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000246F98D7980, 16 bytes long.
Data: <P ùF > 50 06 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000246F98D7FC0, 16 bytes long.
Data: <( ùF > 28 06 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000246F98D83D0, 16 bytes long.
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{268} normal block at 0x00000246F98D7F70, 16 bytes long.
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{267} normal block at 0x00000246F98D7BB0, 16 bytes long.
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{265} normal block at 0x00000246F98D79D0, 16 bytes long.
Data: < u ùF > 00 75 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000246F98D7500, 40 bytes long.
Data: <Ðy ùF p„^ûF > D0 79 8D F9 46 02 00 00 70 84 5E FB 46 02 00 00
{263} normal block at 0x00000246F98D8510, 16 bytes long.
Data: < ùF > 90 05 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000246F98D8060, 16 bytes long.
Data: <h ùF > 68 05 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000246F98D1550, 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 0x00000246F98D7930, 16 bytes long.
Data: <@ ùF > 40 05 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000246F98D0540, 992 bytes long.
Data: <0y ùF P ùF > 30 79 8D F9 46 02 00 00 50 15 8D F9 46 02 00 00
{95} normal block at 0x00000246F98D0C50, 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 0x00000246F98CDC70, 16 bytes long.
Data: <0w ùF > 30 77 8D F9 46 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000246F98D7730, 40 bytes long.
Data: <pÜŒùF P ùF > 70 DC 8C F9 46 02 00 00 50 0C 8D F9 46 02 00 00
{72} normal block at 0x00000246F98CDA40, 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 0x00000246F98CD9F0, 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 0x00000246F98CD9A0, 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 0x00000246F98CD950, 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 0x00000246F98CDAE0, 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 0x00000246F98CDF40, 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 0x00000246F98CD4F0, 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 0x00000246F98CDDB0, 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 0x00000246F98CDC20, 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 0x00000246F98CD900, 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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