Task 38643992
| Name | shp2_A03_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8727_7 |
| Workunit | 31589600 |
| Created | 8 May 2026, 0:44:18 UTC |
| Sent | 8 May 2026, 0:44:26 UTC |
| Report deadline | 13 May 2026, 0:44:26 UTC |
| Received | 8 May 2026, 2:18:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506550 |
| Run time | 1 hours 8 min 41 sec |
| CPU time | 1 hours 8 min 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 926.35 MB |
| Peak swap size | 13.86 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:09:59 (14248): wrapper (7.9.26016): starting
18:09:59 (14248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
18:10:04 (14248): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:10:04 (14248): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
19:17:27 (14248): C:/Windows/system32/cmd.exe exited; CPU time 4121.921875
19:17:27 (14248): app exit status: 0x16
19:17:27 (14248): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 50635365 bytes.
Dumping objects ->
{3835320} normal block at 0x000001AE7FAF9150, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835309} normal block at 0x000001AE7FAF8B30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x000001AE7FAF8350, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835287} normal block at 0x000001AE7DED4E70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000001AE7DED4F50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835245} normal block at 0x000001AE7FB0BC30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x000001AE7DEFABD0, 155 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) : {3835231} normal block at 0x000001AE7DECAF60, 8 bytes long.
Data: < æ}® > 00 00 E6 7D AE 01 00 00
{3834583} normal block at 0x000001AE7DEF9DD0, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001AE7DECAF10, 8 bytes long.
Data: < Dí}® > 00 44 ED 7D AE 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AE7DED1820, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001AE7DEC6300, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001AE7DED5E90, 16 bytes long.
Data: <Hjí}® > 48 6A ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AE7DED5C60, 16 bytes long.
Data: < jí}® > 20 6A ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AE7DECE420, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001AE7DED6070, 16 bytes long.
Data: <øií}® > F8 69 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AE7DED6020, 16 bytes long.
Data: <Ðií}® > D0 69 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AE7DED62A0, 16 bytes long.
Data: <¨ií}® > A8 69 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AE7DED6250, 16 bytes long.
Data: < ií}® > 80 69 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AE7DED5030, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001AE7DED5AD0, 16 bytes long.
Data: <Hµë}® > 48 B5 EB 7D AE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AE7DECEFC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001AE7DED6160, 16 bytes long.
Data: < µë}® > 20 B5 EB 7D AE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AE7DED5FD0, 16 bytes long.
Data: <ø´ë}® > F8 B4 EB 7D AE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AE7DED6570, 16 bytes long.
Data: <дë}® > D0 B4 EB 7D AE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AE7DED5DF0, 16 bytes long.
Data: <¨´ë}® > A8 B4 EB 7D AE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AE7DED66B0, 16 bytes long.
Data: < ´ë}® > 80 B4 EB 7D AE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AE7DED6660, 16 bytes long.
Data: <X´ë}® > 58 B4 EB 7D AE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AE7DECE3C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001AE7DED65C0, 16 bytes long.
Data: <0´ë}® > 30 B4 EB 7D AE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AE7DEBB430, 320 bytes long.
Data: <Àeí}® Àãì}® > C0 65 ED 7D AE 01 00 00 C0 E3 EC 7D AE 01 00 00
{275} normal block at 0x000001AE7DED6520, 16 bytes long.
Data: <`ií}® > 60 69 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AE7DED6110, 16 bytes long.
Data: <8ií}® > 38 69 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AE7DECED80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001AE7DED5A80, 16 bytes long.
Data: < ií}® > 10 69 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AE7DECEC60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001AE7DED6610, 16 bytes long.
Data: <Xhí}® > 58 68 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AE7DED5C10, 16 bytes long.
Data: <0hí}® > 30 68 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AE7DED5800, 16 bytes long.
Data: < hí}® > 08 68 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AE7DED5760, 16 bytes long.
Data: <àgí}® > E0 67 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AE7DED5B70, 16 bytes long.
Data: <¸gí}® > B8 67 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AE7DED57B0, 16 bytes long.
Data: < gí}® > 90 67 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AE7DED5D50, 16 bytes long.
Data: <`Kí}® > 60 4B ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AE7DED4B60, 40 bytes long.
Data: <P]í}® 0¼° ® > 50 5D ED 7D AE 01 00 00 30 BC B0 7F AE 01 00 00
{261} normal block at 0x000001AE7DED60C0, 16 bytes long.
Data: <pgí}® > 70 67 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AE7DED64D0, 16 bytes long.
Data: <Hgí}® > 48 67 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AE7DECED20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001AE7DED5CB0, 16 bytes long.
Data: < gí}® > 20 67 ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AE7DED6720, 992 bytes long.
Data: <°\í}® íì}® > B0 5C ED 7D AE 01 00 00 20 ED EC 7D AE 01 00 00
{93} normal block at 0x000001AE7DECEA80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001AE7DECA970, 16 bytes long.
Data: <°Lí}® > B0 4C ED 7D AE 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001AE7DED4CB0, 40 bytes long.
Data: <p©ì}® êì}® > 70 A9 EC 7D AE 01 00 00 80 EA EC 7D AE 01 00 00
{70} normal block at 0x000001AE7DECABF0, 16 bytes long.
Data: < ê 8ö > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001AE7DECA8D0, 16 bytes long.
Data: <@é 8ö > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001AE7DECB3C0, 16 bytes long.
Data: <øW 8ö > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AE7DECABA0, 16 bytes long.
Data: <ØW 8ö > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AE7DECA9C0, 16 bytes long.
Data: <P 8ö > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AE7DECB640, 16 bytes long.
Data: <0 8ö > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AE7DECB0F0, 16 bytes long.
Data: <à 8ö > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AE7DECB0A0, 16 bytes long.
Data: < 8ö > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AE7DECAEC0, 16 bytes long.
Data: <p 8ö > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AE7DECA920, 16 bytes long.
Data: < À 8ö > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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