Task 38623865
| Name | p38_2_A17_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND0971_0 |
| Workunit | 31574408 |
| Created | 22 Apr 2026, 2:09:08 UTC |
| Sent | 22 Apr 2026, 2:09:13 UTC |
| Report deadline | 27 Apr 2026, 2:09:13 UTC |
| Received | 22 Apr 2026, 9:09:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640525 |
| Run time | 12 min 43 sec |
| CPU time | 11 min 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,684.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 647.14 MB |
| Peak swap size | 9.85 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:51:36 (52688): wrapper (7.9.26016): starting
04:51:36 (52688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
04:51:37 (52688): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:51:38 (52688): 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\19\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\19\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\19\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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\19\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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
05:04:21 (52688): C:/Windows/system32/cmd.exe exited; CPU time 710.296875
05:04:21 (52688): app exit status: 0x16
05:04:21 (52688): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 12935123 bytes.
Dumping objects ->
{3835195} normal block at 0x000001B0F1C1C9D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x000001B0F1C1CD50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x000001B0F1C1C420, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835162} normal block at 0x000001B0EFE504F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835151} normal block at 0x000001B0EFE50480, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835120} normal block at 0x000001B0F1C6A3F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835107} normal block at 0x000001B0EFE4D9D0, 8 bytes long.
Data: < @ð° > 00 00 40 F0 B0 01 00 00
{3833957} normal block at 0x000001B0EFE4D660, 8 bytes long.
Data: < GÌñ° > 80 47 CC F1 B0 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B0EFE41C00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B0EFE3F660, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001B0EFE563C0, 16 bytes long.
Data: < håï° > 98 68 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B0EFE56320, 16 bytes long.
Data: <phåï° > 70 68 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B0EFE50C70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001B0EFE56280, 16 bytes long.
Data: <Hhåï° > 48 68 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B0EFE56140, 16 bytes long.
Data: < håï° > 20 68 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B0EFE55B00, 16 bytes long.
Data: <øgåï° > F8 67 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B0EFE55790, 16 bytes long.
Data: <Ðgåï° > D0 67 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B0EFE50170, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001B0EFE561E0, 16 bytes long.
Data: < äï° > 98 02 E4 EF B0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B0EFE50FD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001B0EFE56370, 16 bytes long.
Data: <p äï° > 70 02 E4 EF B0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B0EFE56500, 16 bytes long.
Data: <H äï° > 48 02 E4 EF B0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B0EFE56190, 16 bytes long.
Data: < äï° > 20 02 E4 EF B0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B0EFE556A0, 16 bytes long.
Data: <ø äï° > F8 01 E4 EF B0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B0EFE560A0, 16 bytes long.
Data: <Ð äï° > D0 01 E4 EF B0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B0EFE56050, 16 bytes long.
Data: <¨ äï° > A8 01 E4 EF B0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B0EFE510F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001B0EFE55E20, 16 bytes long.
Data: < äï° > 80 01 E4 EF B0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B0EFE40180, 320 bytes long.
Data: < ^åï° ð åï° > 20 5E E5 EF B0 01 00 00 F0 10 E5 EF B0 01 00 00
{274} normal block at 0x000001B0EFE560F0, 16 bytes long.
Data: <°gåï° > B0 67 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B0EFE55FB0, 16 bytes long.
Data: < gåï° > 88 67 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B0EFE516F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001B0EFE55F10, 16 bytes long.
Data: <`gåï° > 60 67 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B0EFE51690, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001B0EFE562D0, 16 bytes long.
Data: <¨fåï° > A8 66 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B0EFE55AB0, 16 bytes long.
Data: < fåï° > 80 66 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B0EFE55A60, 16 bytes long.
Data: <Xfåï° > 58 66 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B0EFE55EC0, 16 bytes long.
Data: <0fåï° > 30 66 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B0EFE55740, 16 bytes long.
Data: < fåï° > 08 66 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B0EFE55DD0, 16 bytes long.
Data: <àeåï° > E0 65 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B0EFE55650, 16 bytes long.
Data: <@ åï° > 40 06 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B0EFE50640, 40 bytes long.
Data: <PVåï° ð£Æñ° > 50 56 E5 EF B0 01 00 00 F0 A3 C6 F1 B0 01 00 00
{260} normal block at 0x000001B0EFE555B0, 16 bytes long.
Data: <Àeåï° > C0 65 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B0EFE55A10, 16 bytes long.
Data: < eåï° > 98 65 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B0EFE51630, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001B0EFE55F60, 16 bytes long.
Data: <peåï° > 70 65 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B0EFE56570, 992 bytes long.
Data: <`_åï° 0 åï° > 60 5F E5 EF B0 01 00 00 30 16 E5 EF B0 01 00 00
{92} normal block at 0x000001B0EFE50A30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001B0EFE4D520, 16 bytes long.
Data: < åï° > 00 01 E5 EF B0 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001B0EFE50100, 40 bytes long.
Data: < Õäï° 0 åï° > 20 D5 E4 EF B0 01 00 00 30 0A E5 EF B0 01 00 00
{69} normal block at 0x000001B0EFE4D0C0, 16 bytes long.
Data: < êè†÷ > 80 EA E8 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B0EFE4D070, 16 bytes long.
Data: <@éè†÷ > 40 E9 E8 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B0EFE4D930, 16 bytes long.
Data: <øWå†÷ > F8 57 E5 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B0EFE4D610, 16 bytes long.
Data: <ØWå†÷ > D8 57 E5 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B0EFE4DDE0, 16 bytes long.
Data: <P å†÷ > 50 04 E5 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B0EFE4CF80, 16 bytes long.
Data: <0 å†÷ > 30 04 E5 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B0EFE4D8E0, 16 bytes long.
Data: <à å†÷ > E0 02 E5 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B0EFE4D200, 16 bytes long.
Data: < å†÷ > 10 04 E5 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B0EFE4DCF0, 16 bytes long.
Data: <p å†÷ > 70 04 E5 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B0EFE4DED0, 16 bytes long.
Data: < Àã†÷ > 18 C0 E3 86 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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