Task 38643522
| Name | shp2_A22_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3723_4 |
| Workunit | 31589749 |
| Created | 7 May 2026, 15:15:44 UTC |
| Sent | 7 May 2026, 15:15:49 UTC |
| Report deadline | 12 May 2026, 15:15:49 UTC |
| Received | 7 May 2026, 15:53:46 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648742 |
| Run time | 35 min 26 sec |
| CPU time | 32 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 17,843.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 937.02 MB |
| Peak swap size | 13.12 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:17:31 (12572): wrapper (7.9.26016): starting
17:17:31 (12572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A13_0.pdb
QB_A22_A13_0.xml
QB_A22_A13.inpcrd
QB_A22_A13_input.yaml
QB_A22_A13.pdb
QB_A22_A13.prmtop
QB_A22_A13_sys.xml
run.bat
run.sh
17:17:33 (12572): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:17:33 (12572): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
17:52:10 (12572): C:/Windows/system32/cmd.exe exited; CPU time 1921.375000
17:52:10 (12572): app exit status: 0x16
17:52:10 (12572): 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: 27845293 bytes.
Dumping objects ->
{3835481} normal block at 0x000001E4EF00A290, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835470} normal block at 0x000001E4EF00A6F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835459} normal block at 0x000001E4EF00A680, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835448} normal block at 0x000001E4EF00A060, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835437} normal block at 0x000001E4EF00A220, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835406} normal block at 0x000001E4F0ECF7E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835395} normal block at 0x000001E4F0EE43D0, 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) : {3835392} normal block at 0x000001E4EEFFEA70, 8 bytes long.
Data: < Rïä > 00 00 52 EF E4 01 00 00
{3834663} normal block at 0x000001E4F0EE45E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001E4EEFFEA20, 8 bytes long.
Data: <ðáþîä > F0 E1 FE EE E4 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E4EEFF5CF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E4EEFF4B40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001E4EF00ADC0, 16 bytes long.
Data: < ½ ïä > 88 BD 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E4EF00B130, 16 bytes long.
Data: <`½ ïä > 60 BD 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E4EF005590, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001E4EF00B9F0, 16 bytes long.
Data: <8½ ïä > 38 BD 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E4EF00B900, 16 bytes long.
Data: < ½ ïä > 10 BD 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E4EF00B360, 16 bytes long.
Data: <è¼ ïä > E8 BC 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E4EF00B090, 16 bytes long.
Data: <À¼ ïä > C0 BC 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E4EF00A4C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001E4EF00AD20, 16 bytes long.
Data: <(èþîä > 28 E8 FE EE E4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E4EF005D70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001E4EF00B2C0, 16 bytes long.
Data: < èþîä > 00 E8 FE EE E4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E4EF00AF50, 16 bytes long.
Data: <Øçþîä > D8 E7 FE EE E4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E4EF00B450, 16 bytes long.
Data: <°çþîä > B0 E7 FE EE E4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E4EF00AEB0, 16 bytes long.
Data: < çþîä > 88 E7 FE EE E4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E4EF00ACD0, 16 bytes long.
Data: <`çþîä > 60 E7 FE EE E4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E4EF00B8B0, 16 bytes long.
Data: <8çþîä > 38 E7 FE EE E4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E4EF005E90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001E4EF00B860, 16 bytes long.
Data: < çþîä > 10 E7 FE EE E4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E4EEFEE710, 320 bytes long.
Data: <`¸ ïä ^ ïä > 60 B8 00 EF E4 01 00 00 90 5E 00 EF E4 01 00 00
{272} normal block at 0x000001E4EF00B770, 16 bytes long.
Data: < ¼ ïä > A0 BC 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E4EF00B9A0, 16 bytes long.
Data: <x¼ ïä > 78 BC 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E4EF005350, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001E4EF00AC80, 16 bytes long.
Data: <P¼ ïä > 50 BC 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E4EF005530, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001E4EF00AAA0, 16 bytes long.
Data: < » ïä > 98 BB 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E4EF00ABE0, 16 bytes long.
Data: <p» ïä > 70 BB 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E4EF00B680, 16 bytes long.
Data: <H» ïä > 48 BB 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E4EF00B180, 16 bytes long.
Data: < » ïä > 20 BB 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E4EF00B810, 16 bytes long.
Data: <øº ïä > F8 BA 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E4EF00AD70, 16 bytes long.
Data: <к ïä > D0 BA 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E4EF00AC30, 16 bytes long.
Data: <0¥ ïä > 30 A5 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E4EF00A530, 40 bytes long.
Data: <0¬ ïä à÷ìðä > 30 AC 00 EF E4 01 00 00 E0 F7 EC F0 E4 01 00 00
{258} normal block at 0x000001E4EF00AF00, 16 bytes long.
Data: <°º ïä > B0 BA 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E4EF00B4A0, 16 bytes long.
Data: < º ïä > 88 BA 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E4EF0057D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001E4EF00B270, 16 bytes long.
Data: <`º ïä > 60 BA 00 EF E4 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001E4EF00BA60, 992 bytes long.
Data: <p² ïä ÐW ïä > 70 B2 00 EF E4 01 00 00 D0 57 00 EF E4 01 00 00
{90} normal block at 0x000001E4EF0054D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001E4EEFFE8E0, 16 bytes long.
Data: <pñþîä > 70 F1 FE EE E4 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001E4EEFEF170, 40 bytes long.
Data: <àèÿîä ÐT ïä > E0 E8 FF EE E4 01 00 00 D0 54 00 EF E4 01 00 00
{67} normal block at 0x000001E4EEFFF010, 16 bytes long.
Data: < ê%þ÷ > 80 EA 25 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E4EEFFEF70, 16 bytes long.
Data: <@é%þ÷ > 40 E9 25 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E4EEFFF290, 16 bytes long.
Data: <øW"þ÷ > F8 57 22 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E4EEFFE700, 16 bytes long.
Data: <ØW"þ÷ > D8 57 22 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E4EEFFED40, 16 bytes long.
Data: <P "þ÷ > 50 04 22 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E4EEFFF470, 16 bytes long.
Data: <0 "þ÷ > 30 04 22 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E4EEFFEFC0, 16 bytes long.
Data: <à "þ÷ > E0 02 22 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E4EEFFEAC0, 16 bytes long.
Data: < "þ÷ > 10 04 22 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E4EEFFE6B0, 16 bytes long.
Data: <p "þ÷ > 70 04 22 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E4EEFFF1F0, 16 bytes long.
Data: < À þ÷ > 18 C0 20 FE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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