Task 38626304
| Name | cdk8_A24_A26_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND0844_0 |
| Workunit | 31576410 |
| Created | 24 Apr 2026, 9:08:30 UTC |
| Sent | 24 Apr 2026, 9:36:01 UTC |
| Report deadline | 29 Apr 2026, 9:36:01 UTC |
| Received | 24 Apr 2026, 12:49:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 598084 |
| Run time | 3 hours 10 min 17 sec |
| CPU time | 3 hours 10 min 17 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,374.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 900.24 MB |
| Peak swap size | 7.25 GB |
| Peak disk usage | 3.21 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
02:38:18 (3652): wrapper (7.9.26016): starting
02:38:18 (3652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A26_0.pdb
QB_A24_A26_0.xml
QB_A24_A26.inpcrd
QB_A24_A26_input.yaml
QB_A24_A26.pdb
QB_A24_A26.prmtop
QB_A24_A26_sys.xml
run.bat
run.sh
02:38:20 (3652): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:38:20 (3652): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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
05:45:12 (3652): C:/Windows/system32/cmd.exe exited; CPU time 11417.515625
05:45:12 (3652): app exit status: 0x16
05:45:12 (3652): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 199409895 bytes.
Dumping objects ->
{3835276} normal block at 0x000001B847E3F2C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835265} normal block at 0x000001B8461F0600, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000001B8461F0520, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835243} normal block at 0x000001B8461F04B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x000001B8461F0360, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835201} normal block at 0x000001B847E86150, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835188} normal block at 0x000001B8461ED6D0, 8 bytes long.
Data: < F¸ > 00 00 18 46 B8 01 00 00
{3833965} normal block at 0x000001B8461ECFA0, 8 bytes long.
Data: < Ø F¸ > A0 D8 1D 46 B8 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B8461E1D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B8461DEE40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001B8461F7AC0, 16 bytes long.
Data: <¨ƒ F¸ > A8 83 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B8461F78E0, 16 bytes long.
Data: < ƒ F¸ > 80 83 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B8461F0BA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001B8461F7610, 16 bytes long.
Data: <Xƒ F¸ > 58 83 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B8461F7A70, 16 bytes long.
Data: <0ƒ F¸ > 30 83 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B8461F7570, 16 bytes long.
Data: < ƒ F¸ > 08 83 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B8461F7E80, 16 bytes long.
Data: <à‚ F¸ > E0 82 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B8461F0670, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001B8461F72A0, 16 bytes long.
Data: < õ F¸ > 88 F5 1D 46 B8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B8461F1260, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001B8461F7520, 16 bytes long.
Data: <`õ F¸ > 60 F5 1D 46 B8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B8461F74D0, 16 bytes long.
Data: <8õ F¸ > 38 F5 1D 46 B8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B8461F7480, 16 bytes long.
Data: < õ F¸ > 10 F5 1D 46 B8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B8461F77F0, 16 bytes long.
Data: <èô F¸ > E8 F4 1D 46 B8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B8461F7200, 16 bytes long.
Data: <Àô F¸ > C0 F4 1D 46 B8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B8461F7A20, 16 bytes long.
Data: < ô F¸ > 98 F4 1D 46 B8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B8461F1680, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001B8461F7430, 16 bytes long.
Data: <pô F¸ > 70 F4 1D 46 B8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B8461DF470, 320 bytes long.
Data: <0t F¸ F¸ > 30 74 1F 46 B8 01 00 00 80 16 1F 46 B8 01 00 00
{278} normal block at 0x000001B8461F7750, 16 bytes long.
Data: <À‚ F¸ > C0 82 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B8461F7D40, 16 bytes long.
Data: < ‚ F¸ > 98 82 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B8461F1200, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001B8461F7CF0, 16 bytes long.
Data: <p‚ F¸ > 70 82 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B8461F1380, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001B8461F7340, 16 bytes long.
Data: <¸ F¸ > B8 81 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B8461F7CA0, 16 bytes long.
Data: < F¸ > 90 81 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B8461F73E0, 16 bytes long.
Data: <h F¸ > 68 81 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B8461F7C50, 16 bytes long.
Data: <@ F¸ > 40 81 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B8461F7930, 16 bytes long.
Data: < F¸ > 18 81 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B8461F7B10, 16 bytes long.
Data: <ð F¸ > F0 80 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B8461F7C00, 16 bytes long.
Data: <0 F¸ > 30 08 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B8461F0830, 40 bytes long.
Data: < | F¸ PaèG¸ > 00 7C 1F 46 B8 01 00 00 50 61 E8 47 B8 01 00 00
{264} normal block at 0x000001B8461F75C0, 16 bytes long.
Data: <Ð F¸ > D0 80 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B8461F7980, 16 bytes long.
Data: <¨ F¸ > A8 80 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B8461F1440, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001B8461F7250, 16 bytes long.
Data: < F¸ > 80 80 1F 46 B8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B8461F8080, 992 bytes long.
Data: <Pr F¸ @ F¸ > 50 72 1F 46 B8 01 00 00 40 14 1F 46 B8 01 00 00
{96} normal block at 0x000001B8461F0D80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001B8461ED1D0, 16 bytes long.
Data: < È F¸ > 10 C8 1D 46 B8 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001B8461DC810, 40 bytes long.
Data: <ÐÑ F¸ F¸ > D0 D1 1E 46 B8 01 00 00 80 0D 1F 46 B8 01 00 00
{73} normal block at 0x000001B8461EDA90, 16 bytes long.
Data: < ê ÷ö > 80 EA 7F F7 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B8461ED7C0, 16 bytes long.
Data: <@é ÷ö > 40 E9 7F F7 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B8461EDAE0, 16 bytes long.
Data: <øW|÷ö > F8 57 7C F7 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B8461EDA40, 16 bytes long.
Data: <ØW|÷ö > D8 57 7C F7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B8461ED220, 16 bytes long.
Data: <P |÷ö > 50 04 7C F7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B8461EDEA0, 16 bytes long.
Data: <0 |÷ö > 30 04 7C F7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B8461ED9A0, 16 bytes long.
Data: <à |÷ö > E0 02 7C F7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B8461ED9F0, 16 bytes long.
Data: < |÷ö > 10 04 7C F7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B8461ECF50, 16 bytes long.
Data: <p |÷ö > 70 04 7C F7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B8461EDC70, 16 bytes long.
Data: < Àz÷ö > 18 C0 7A F7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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