Task 38644681
| Name | shp2_A26_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4430_7 |
| Workunit | 31589763 |
| Created | 9 May 2026, 5:55:56 UTC |
| Sent | 9 May 2026, 5:55:59 UTC |
| Report deadline | 14 May 2026, 5:55:59 UTC |
| Received | 9 May 2026, 6:48:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618582 |
| Run time | 27 min 42 sec |
| CPU time | 27 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 762.67 MB |
| Peak swap size | 13.33 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:20:27 (472): wrapper (7.9.26016): starting
23:20:27 (472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
23:20:31 (472): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:20:31 (472): 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
23:47:13 (472): C:/Windows/system32/cmd.exe exited; CPU time 1651.187500
23:47:13 (472): app exit status: 0x16
23:47:13 (472): 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: 20089483 bytes.
Dumping objects ->
{3835322} normal block at 0x000001ABF281CE40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835311} normal block at 0x000001ABF281CDD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x000001ABF281D150, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835289} normal block at 0x000001ABF09B4D40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x000001ABF09B4B80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835247} normal block at 0x000001ABF2869F40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000001ABF27903B0, 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) : {3835233} normal block at 0x000001ABF09AB430, 8 bytes long.
Data: < ëð« > 00 00 EB F0 AB 01 00 00
{3834585} normal block at 0x000001ABF2790490, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001ABF09AB570, 8 bytes long.
Data: < « ð« > 80 AB 9D F0 AB 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001ABF09B14F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001ABF09A67D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001ABF09B55F0, 16 bytes long.
Data: <8h›ð« > 38 68 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001ABF09B64A0, 16 bytes long.
Data: < h›ð« > 10 68 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001ABF09AF860, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001ABF09B58C0, 16 bytes long.
Data: <èg›ð« > E8 67 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001ABF09B57D0, 16 bytes long.
Data: <Àg›ð« > C0 67 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001ABF09B5B90, 16 bytes long.
Data: < g›ð« > 98 67 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ABF09B6130, 16 bytes long.
Data: <pg›ð« > 70 67 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001ABF09B49C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001ABF09B5CD0, 16 bytes long.
Data: <X÷šð« > 58 F7 9A F0 AB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001ABF09B0760, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001ABF09B5FA0, 16 bytes long.
Data: <0÷šð« > 30 F7 9A F0 AB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ABF09B55A0, 16 bytes long.
Data: < ÷šð« > 08 F7 9A F0 AB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ABF09B5DC0, 16 bytes long.
Data: <àöšð« > E0 F6 9A F0 AB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ABF09B5C80, 16 bytes long.
Data: <¸öšð« > B8 F6 9A F0 AB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ABF09B6360, 16 bytes long.
Data: < öšð« > 90 F6 9A F0 AB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ABF09B5690, 16 bytes long.
Data: <höšð« > 68 F6 9A F0 AB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ABF09B0160, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001ABF09B5960, 16 bytes long.
Data: <@öšð« > 40 F6 9A F0 AB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ABF09AF640, 320 bytes long.
Data: <`Y›ð« ` ›ð« > 60 59 9B F0 AB 01 00 00 60 01 9B F0 AB 01 00 00
{276} normal block at 0x000001ABF09B6180, 16 bytes long.
Data: <Pg›ð« > 50 67 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ABF09B5550, 16 bytes long.
Data: <(g›ð« > 28 67 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ABF09B0700, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001ABF09B6310, 16 bytes long.
Data: < g›ð« > 00 67 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ABF09AFB60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001ABF09B5780, 16 bytes long.
Data: <Hf›ð« > 48 66 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ABF09B5AF0, 16 bytes long.
Data: < f›ð« > 20 66 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ABF09B5FF0, 16 bytes long.
Data: <øe›ð« > F8 65 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001ABF09B5AA0, 16 bytes long.
Data: <Ðe›ð« > D0 65 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ABF09B5B40, 16 bytes long.
Data: <¨e›ð« > A8 65 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001ABF09B6450, 16 bytes long.
Data: < e›ð« > 80 65 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001ABF09B5730, 16 bytes long.
Data: < K›ð« > 10 4B 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001ABF09B4B10, 40 bytes long.
Data: <0W›ð« @Ÿ†ò« > 30 57 9B F0 AB 01 00 00 40 9F 86 F2 AB 01 00 00
{262} normal block at 0x000001ABF09B5910, 16 bytes long.
Data: <`e›ð« > 60 65 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001ABF09B5F50, 16 bytes long.
Data: <8e›ð« > 38 65 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001ABF09B0220, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001ABF09B6090, 16 bytes long.
Data: < e›ð« > 10 65 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001ABF09B6510, 992 bytes long.
Data: < `›ð« ›ð« > 90 60 9B F0 AB 01 00 00 20 02 9B F0 AB 01 00 00
{94} normal block at 0x000001ABF09AFE00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001ABF09AB520, 16 bytes long.
Data: <0J›ð« > 30 4A 9B F0 AB 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001ABF09B4A30, 40 bytes long.
Data: < µšð« þšð« > 20 B5 9A F0 AB 01 00 00 00 FE 9A F0 AB 01 00 00
{71} normal block at 0x000001ABF09AAB20, 16 bytes long.
Data: < êí¶÷ > 80 EA ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001ABF09AB340, 16 bytes long.
Data: <@éí¶÷ > 40 E9 ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001ABF09AB070, 16 bytes long.
Data: <øWê¶÷ > F8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001ABF09AB110, 16 bytes long.
Data: <ØWê¶÷ > D8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001ABF09AB4D0, 16 bytes long.
Data: <P ê¶÷ > 50 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001ABF09AAAD0, 16 bytes long.
Data: <0 ê¶÷ > 30 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001ABF09AAEE0, 16 bytes long.
Data: <à ê¶÷ > E0 02 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001ABF09AAE90, 16 bytes long.
Data: < ê¶÷ > 10 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001ABF09AA710, 16 bytes long.
Data: <p ê¶÷ > 70 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001ABF09AA940, 16 bytes long.
Data: < Àè¶÷ > 18 C0 E8 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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