Task 38643918
| Name | shp2_A18_A04_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1676_3 |
| Workunit | 31589682 |
| Created | 7 May 2026, 23:00:38 UTC |
| Sent | 7 May 2026, 23:00:48 UTC |
| Report deadline | 12 May 2026, 23:00:48 UTC |
| Received | 8 May 2026, 10:01:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621335 |
| Run time | 27 min 31 sec |
| CPU time | 25 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,981.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 940.30 MB |
| Peak swap size | 7.08 GB |
| Peak disk usage | 4.10 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run ��p�.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:34:51 (628): wrapper (7.9.26016): starting
19:34:51 (628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
19:34:53 (628): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:34:53 (628): 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
20:00:00 (628): C:/Windows/system32/cmd.exe exited; CPU time 1523.359375
20:00:00 (628): app exit status: 0x16
20:00:00 (628): called boinc_finish(195)
0 bytes in 0 Free Blocks.
766 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: 32510485 bytes.
Dumping objects ->
{3847294} normal block at 0x0000021407171250, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3847283} normal block at 0x0000021407170F40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3847272} normal block at 0x0000021407171100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3847261} normal block at 0x0000021407170D10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3847250} normal block at 0x0000021407170FB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3847219} normal block at 0x00000214072B88C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3847208} normal block at 0x00000214056AEFA0, 255 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) : {3847205} normal block at 0x00000214056C1710, 8 bytes long.
Data: < c > 00 00 63 05 14 02 00 00
{3846397} normal block at 0x00000214056AEAA0, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3845565} normal block at 0x00000214056C1C10, 8 bytes long.
Data: < ë > 80 EB 17 07 14 02 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000214056AE6E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x00000214056AA2B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x00000214056C1A80, 16 bytes long.
Data: < Þk > 88 DE 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000214056C19E0, 16 bytes long.
Data: <`Þk > 60 DE 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000214056BACA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x00000214056C1990, 16 bytes long.
Data: <8Þk > 38 DE 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000214056C10D0, 16 bytes long.
Data: < Þk > 10 DE 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000214056C1850, 16 bytes long.
Data: <èÝk > E8 DD 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000214056C1DA0, 16 bytes long.
Data: <ÀÝk > C0 DD 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000214056BE4B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x00000214056C1800, 16 bytes long.
Data: <8Ÿj > 38 9F 6A 05 14 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000214056BB1E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x00000214056C1BC0, 16 bytes long.
Data: < Ÿj > 10 9F 6A 05 14 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000214056C1670, 16 bytes long.
Data: <èžj > E8 9E 6A 05 14 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000214056C17B0, 16 bytes long.
Data: <Àžj > C0 9E 6A 05 14 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000214056C1620, 16 bytes long.
Data: < žj > 98 9E 6A 05 14 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000214056C15D0, 16 bytes long.
Data: <pžj > 70 9E 6A 05 14 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000214056C1D50, 16 bytes long.
Data: <Hžj > 48 9E 6A 05 14 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000214056BB2A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x00000214056C13A0, 16 bytes long.
Data: < žj > 20 9E 6A 05 14 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000214056A9E20, 320 bytes long.
Data: <  l  ²k > A0 13 6C 05 14 02 00 00 A0 B2 6B 05 14 02 00 00
{283} normal block at 0x00000214056C0EF0, 16 bytes long.
Data: < Ýk > A0 DD 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000214056C1530, 16 bytes long.
Data: <xÝk > 78 DD 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000214056BAD60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x00000214056C0FE0, 16 bytes long.
Data: <PÝk > 50 DD 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000214056BB0C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x00000214056C1C60, 16 bytes long.
Data: < Ük > 98 DC 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000214056C1490, 16 bytes long.
Data: <pÜk > 70 DC 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000214056C0F90, 16 bytes long.
Data: <HÜk > 48 DC 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000214056C1A30, 16 bytes long.
Data: < Ük > 20 DC 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000214056C1440, 16 bytes long.
Data: <øÛk > F8 DB 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000214056C18A0, 16 bytes long.
Data: <ÐÛk > D0 DB 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000214056C13F0, 16 bytes long.
Data: < èk > A0 E8 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000214056BE8A0, 40 bytes long.
Data: <ð l À + > F0 13 6C 05 14 02 00 00 C0 88 2B 07 14 02 00 00
{269} normal block at 0x00000214056C11C0, 16 bytes long.
Data: <°Ûk > B0 DB 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000214056C1AD0, 16 bytes long.
Data: < Ûk > 88 DB 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000214056BB9C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x00000214056C1760, 16 bytes long.
Data: <`Ûk > 60 DB 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000214056BDB60, 992 bytes long.
Data: <` l À¹k > 60 17 6C 05 14 02 00 00 C0 B9 6B 05 14 02 00 00
{101} normal block at 0x00000214056BB720, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x00000214056AD150, 16 bytes long.
Data: <@äk > 40 E4 6B 05 14 02 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x00000214056BE440, 40 bytes long.
Data: <PÑj ·k > 50 D1 6A 05 14 02 00 00 20 B7 6B 05 14 02 00 00
{78} normal block at 0x00000214056AD100, 16 bytes long.
Data: < ê óö > 80 EA 04 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000214056AD060, 16 bytes long.
Data: <@é óö > 40 E9 04 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000214056AD010, 16 bytes long.
Data: <øW óö > F8 57 01 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000214056ACED0, 16 bytes long.
Data: <ØW óö > D8 57 01 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000214056AD650, 16 bytes long.
Data: <P óö > 50 04 01 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000214056AD560, 16 bytes long.
Data: <0 óö > 30 04 01 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000214056AD740, 16 bytes long.
Data: <à óö > E0 02 01 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000214056AD0B0, 16 bytes long.
Data: < óö > 10 04 01 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000214056AC930, 16 bytes long.
Data: <p óö > 70 04 01 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000214056ACF70, 16 bytes long.
Data: < Àÿòö > 18 C0 FF F2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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