Task 38643470
| Name | shp2_A20_A15_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9524_1 |
| Workunit | 31589713 |
| Created | 7 May 2026, 14:38:52 UTC |
| Sent | 7 May 2026, 14:38:58 UTC |
| Report deadline | 12 May 2026, 14:38:58 UTC |
| Received | 7 May 2026, 17:48:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 604231 |
| Run time | 20 min 41 sec |
| CPU time | 20 min 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,585.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 762.00 MB |
| Peak swap size | 13.32 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:25:11 (19572): wrapper (7.9.26016): starting
12:25:11 (19572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A15_0.pdb
QB_A20_A15_0.xml
QB_A20_A15.inpcrd
QB_A20_A15_input.yaml
QB_A20_A15.pdb
QB_A20_A15.prmtop
QB_A20_A15_sys.xml
run.bat
run.sh
12:25:12 (19572): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:25:12 (19572): 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 'M:\BOINC\slots\3\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 'M:\BOINC\slots\3\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 "M:\BOINC\slots\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\3\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
12:46:05 (19572): C:/Windows/system32/cmd.exe exited; CPU time 1241.812500
12:46:05 (19572): app exit status: 0x16
12:46:05 (19572): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 23424345 bytes.
Dumping objects ->
{3835618} normal block at 0x000002DBDAC16B00, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835607} normal block at 0x000002DBDC9A2320, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835596} normal block at 0x000002DBDC9A11E0, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835585} normal block at 0x000002DBDC9A1900, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835574} normal block at 0x000002DBDC9A1BA0, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835543} normal block at 0x000002DBDAC16A90, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835532} normal block at 0x000002DBDAC7B890, 140 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) : {3835529} normal block at 0x000002DBDAC0F380, 8 bytes long.
Data: < ½ÚÛ > 00 00 BD DA DB 02 00 00
{3834729} normal block at 0x000002DBDAC7C3F0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000002DBDAC0F830, 8 bytes long.
Data: < T›ÜÛ > 90 54 9B DC DB 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002DBDAC02D20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002DBDAC038A0, 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 0x000002DBDAC17D90, 16 bytes long.
Data: < …ÁÚÛ > 88 85 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002DBDAC173E0, 16 bytes long.
Data: <`…ÁÚÛ > 60 85 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002DBDAC116F0, 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 0x000002DBDAC17390, 16 bytes long.
Data: <8…ÁÚÛ > 38 85 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002DBDAC17C50, 16 bytes long.
Data: < …ÁÚÛ > 10 85 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002DBDAC17660, 16 bytes long.
Data: <è„ÁÚÛ > E8 84 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002DBDAC18150, 16 bytes long.
Data: <À„ÁÚÛ > C0 84 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002DBDAC16BE0, 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 0x000002DBDAC17ED0, 16 bytes long.
Data: <È ÀÚÛ > C8 10 C0 DA DB 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002DBDAC12110, 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 0x000002DBDAC177A0, 16 bytes long.
Data: <  ÀÚÛ > A0 10 C0 DA DB 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002DBDAC17750, 16 bytes long.
Data: <x ÀÚÛ > 78 10 C0 DA DB 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002DBDAC179D0, 16 bytes long.
Data: <P ÀÚÛ > 50 10 C0 DA DB 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002DBDAC17570, 16 bytes long.
Data: <( ÀÚÛ > 28 10 C0 DA DB 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002DBDAC17E80, 16 bytes long.
Data: < ÀÚÛ > 00 10 C0 DA DB 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002DBDAC17930, 16 bytes long.
Data: <Ø ÀÚÛ > D8 0F C0 DA DB 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002DBDAC11450, 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 0x000002DBDAC17C00, 16 bytes long.
Data: <° ÀÚÛ > B0 0F C0 DA DB 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002DBDAC00FB0, 320 bytes long.
Data: < |ÁÚÛ P ÁÚÛ > 00 7C C1 DA DB 02 00 00 50 14 C1 DA DB 02 00 00
{278} normal block at 0x000002DBDAC177F0, 16 bytes long.
Data: < „ÁÚÛ > A0 84 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002DBDAC17430, 16 bytes long.
Data: <x„ÁÚÛ > 78 84 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002DBDAC11F30, 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 0x000002DBDAC172F0, 16 bytes long.
Data: <P„ÁÚÛ > 50 84 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002DBDAC118D0, 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 0x000002DBDAC17520, 16 bytes long.
Data: < ƒÁÚÛ > 98 83 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002DBDAC17E30, 16 bytes long.
Data: <pƒÁÚÛ > 70 83 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002DBDAC17890, 16 bytes long.
Data: <HƒÁÚÛ > 48 83 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002DBDAC18100, 16 bytes long.
Data: < ƒÁÚÛ > 20 83 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002DBDAC17A70, 16 bytes long.
Data: <ø‚ÁÚÛ > F8 82 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002DBDAC17CF0, 16 bytes long.
Data: <ЂÁÚÛ > D0 82 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002DBDAC172A0, 16 bytes long.
Data: <pkÁÚÛ > 70 6B C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002DBDAC16B70, 40 bytes long.
Data: < rÁÚÛ jÁÚÛ > A0 72 C1 DA DB 02 00 00 90 6A C1 DA DB 02 00 00
{264} normal block at 0x000002DBDAC18060, 16 bytes long.
Data: <°‚ÁÚÛ > B0 82 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002DBDAC17700, 16 bytes long.
Data: < ‚ÁÚÛ > 88 82 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002DBDAC120B0, 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 0x000002DBDAC17D40, 16 bytes long.
Data: <`‚ÁÚÛ > 60 82 C1 DA DB 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002DBDAC18260, 992 bytes long.
Data: <@}ÁÚÛ ° ÁÚÛ > 40 7D C1 DA DB 02 00 00 B0 20 C1 DA DB 02 00 00
{96} normal block at 0x000002DBDAC11990, 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 0x000002DBDAC0F060, 16 bytes long.
Data: < ÀÚÛ > 00 02 C0 DA DB 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002DBDAC00200, 40 bytes long.
Data: <`ðÀÚÛ ÁÚÛ > 60 F0 C0 DA DB 02 00 00 90 19 C1 DA DB 02 00 00
{73} normal block at 0x000002DBDAC0F2E0, 16 bytes long.
Data: < ê2`ö > 80 EA 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002DBDAC0FE70, 16 bytes long.
Data: <@é2`ö > 40 E9 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002DBDAC0F790, 16 bytes long.
Data: <øW/`ö > F8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002DBDAC0FDD0, 16 bytes long.
Data: <ØW/`ö > D8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002DBDAC0FBF0, 16 bytes long.
Data: <P /`ö > 50 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002DBDAC0FC40, 16 bytes long.
Data: <0 /`ö > 30 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002DBDAC0F9C0, 16 bytes long.
Data: <à /`ö > E0 02 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002DBDAC0F5B0, 16 bytes long.
Data: < /`ö > 10 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002DBDAC0F0B0, 16 bytes long.
Data: <p /`ö > 70 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002DBDAC0F1A0, 16 bytes long.
Data: < À-`ö > 18 C0 2D 60 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra