Task 38644055
| Name | shp2_A22_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1086_5 |
| Workunit | 31589748 |
| Created | 8 May 2026, 2:20:52 UTC |
| Sent | 8 May 2026, 2:20:57 UTC |
| Report deadline | 13 May 2026, 2:20:57 UTC |
| Received | 8 May 2026, 4:35:04 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651345 |
| Run time | 23 min 23 sec |
| CPU time | 23 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,135.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 761.97 MB |
| Peak swap size | 13.11 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:12:29 (16372): wrapper (7.9.26016): starting
23:12:29 (16372): 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
23:12:30 (16372): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:12:30 (16372): 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
23:34:41 (16372): C:/Windows/system32/cmd.exe exited; CPU time 1403.171875
23:34:41 (16372): app exit status: 0x16
23:34:41 (16372): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 16250815 bytes.
Dumping objects ->
{3835567} normal block at 0x000001D143CD8E90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001D143CD8F00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001D143CD8DB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000001D143CD8BF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000001D143CD8CD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000001D145A0D040, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x000001D145A26300, 235 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) : {3835478} normal block at 0x000001D143CDE610, 8 bytes long.
Data: < ÅCÑ > 00 00 C5 43 D1 01 00 00
{3834701} normal block at 0x000001D143CC9FB0, 235 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 0x000001D143CDE930, 8 bytes long.
Data: < wÌCÑ > 00 77 CC 43 D1 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D143CCCEC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D143CC89E0, 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 0x000001D143CDEC00, 16 bytes long.
Data: <Ø ÍCÑ > D8 99 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D143CDE200, 16 bytes long.
Data: <° ÍCÑ > B0 99 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D143CDA540, 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 0x000001D143CDE340, 16 bytes long.
Data: < ÍCÑ > 88 99 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D143CDEBB0, 16 bytes long.
Data: <` ÍCÑ > 60 99 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D143CDE160, 16 bytes long.
Data: <8 ÍCÑ > 38 99 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D143CDE3E0, 16 bytes long.
Data: < ÍCÑ > 10 99 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D143CD8D40, 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 0x000001D143CDE250, 16 bytes long.
Data: <h¤ÌCÑ > 68 A4 CC 43 D1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D143CDA480, 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 0x000001D143CDE840, 16 bytes long.
Data: <@¤ÌCÑ > 40 A4 CC 43 D1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D143CDE0C0, 16 bytes long.
Data: < ¤ÌCÑ > 18 A4 CC 43 D1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D143CDEAC0, 16 bytes long.
Data: <ð£ÌCÑ > F0 A3 CC 43 D1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D143CDEA20, 16 bytes long.
Data: <È£ÌCÑ > C8 A3 CC 43 D1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D143CDE750, 16 bytes long.
Data: < £ÌCÑ > A0 A3 CC 43 D1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D143CDE700, 16 bytes long.
Data: <x£ÌCÑ > 78 A3 CC 43 D1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D143CDA960, 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 0x000001D143CDECF0, 16 bytes long.
Data: <P£ÌCÑ > 50 A3 CC 43 D1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D143CCA350, 320 bytes long.
Data: <ðìÍCÑ `©ÍCÑ > F0 EC CD 43 D1 01 00 00 60 A9 CD 43 D1 01 00 00
{272} normal block at 0x000001D143CDEFC0, 16 bytes long.
Data: <ð ÍCÑ > F0 98 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D143CDEF70, 16 bytes long.
Data: <È ÍCÑ > C8 98 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D143CDA060, 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 0x000001D143CDE9D0, 16 bytes long.
Data: <  ÍCÑ > A0 98 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D143CDA720, 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 0x000001D143CDECA0, 16 bytes long.
Data: <è—ÍCÑ > E8 97 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D143CDE890, 16 bytes long.
Data: <À—ÍCÑ > C0 97 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D143CDE8E0, 16 bytes long.
Data: < —ÍCÑ > 98 97 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D143CDE7F0, 16 bytes long.
Data: <p—ÍCÑ > 70 97 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D143CDE110, 16 bytes long.
Data: <H—ÍCÑ > 48 97 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D143CDE390, 16 bytes long.
Data: < —ÍCÑ > 20 97 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D143CDEB10, 16 bytes long.
Data: < ‹ÍCÑ > 80 8B CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D143CD8B80, 40 bytes long.
Data: < ëÍCÑ @РEÑ > 10 EB CD 43 D1 01 00 00 40 D0 A0 45 D1 01 00 00
{258} normal block at 0x000001D143CDEA70, 16 bytes long.
Data: < —ÍCÑ > 00 97 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D143CDE7A0, 16 bytes long.
Data: <Ø–ÍCÑ > D8 96 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D143CDA1E0, 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 0x000001D143CDEB60, 16 bytes long.
Data: <°–ÍCÑ > B0 96 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001D143CD96B0, 992 bytes long.
Data: <`ëÍCÑ à¡ÍCÑ > 60 EB CD 43 D1 01 00 00 E0 A1 CD 43 D1 01 00 00
{90} normal block at 0x000001D143CD9BE0, 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 0x000001D143CCC5B0, 16 bytes long.
Data: <À‰ÍCÑ > C0 89 CD 43 D1 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001D143CD89C0, 40 bytes long.
Data: <°ÅÌCÑ à›ÍCÑ > B0 C5 CC 43 D1 01 00 00 E0 9B CD 43 D1 01 00 00
{67} normal block at 0x000001D143CCC290, 16 bytes long.
Data: < êQ-ö > 80 EA 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D143CCC560, 16 bytes long.
Data: <@éQ-ö > 40 E9 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D143CCB980, 16 bytes long.
Data: <øWN-ö > F8 57 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D143CCC240, 16 bytes long.
Data: <ØWN-ö > D8 57 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D143CCC100, 16 bytes long.
Data: <P N-ö > 50 04 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D143CCC1A0, 16 bytes long.
Data: <0 N-ö > 30 04 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D143CCB9D0, 16 bytes long.
Data: <à N-ö > E0 02 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D143CCC420, 16 bytes long.
Data: < N-ö > 10 04 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D143CCBDE0, 16 bytes long.
Data: <p N-ö > 70 04 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D143CCBB10, 16 bytes long.
Data: < ÀL-ö > 18 C0 4C 2D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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