Task 38643389
| Name | shp2_A14_A09_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0958_2 |
| Workunit | 31589667 |
| Created | 7 May 2026, 13:15:28 UTC |
| Sent | 7 May 2026, 13:15:30 UTC |
| Report deadline | 12 May 2026, 13:15:30 UTC |
| Received | 9 May 2026, 10:02:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610902 |
| Run time | 2 hours 34 min 55 sec |
| CPU time | 2 hours 13 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,878.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 907.24 MB |
| Peak swap size | 1.95 GB |
| Peak disk usage | 4.12 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:29:43 (1436): wrapper (7.9.26016): starting
09:29:43 (1436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
09:29:46 (1436): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:29:46 (1436): 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
12:00:03 (1436): C:/Windows/system32/cmd.exe exited; CPU time 8009.015625
12:00:03 (1436): app exit status: 0x16
12:00:03 (1436): 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: 84520105 bytes.
Dumping objects ->
{3835168} normal block at 0x000002C73E4DD800, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835157} normal block at 0x000002C73E4DD9C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835146} normal block at 0x000002C73E4DD6B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835135} normal block at 0x000002C73E4DD720, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835124} normal block at 0x000002C73E4DD950, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835093} normal block at 0x000002C7400982E0, 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) : {3835079} normal block at 0x000002C73E4D8680, 8 bytes long.
Data: < ç?Ç > 00 00 E7 3F C7 02 00 00
{3833937} normal block at 0x000002C73E4D7F50, 8 bytes long.
Data: < 7 @Ç > 20 37 13 40 C7 02 00 00
..\zip\boinc_zip.cpp(122) : {300} normal block at 0x000002C73E4D94B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002C73E4DBF60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{284} normal block at 0x000002C73E4DED90, 16 bytes long.
Data: <¸àM>Ç > B8 E0 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C73E4DE7F0, 16 bytes long.
Data: < àM>Ç > 90 E0 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C73E51E270, 32 bytes long.
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{281} normal block at 0x000002C73E4DEA20, 16 bytes long.
Data: <hàM>Ç > 68 E0 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C73E4DE9D0, 16 bytes long.
Data: <@àM>Ç > 40 E0 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C73E4DEAC0, 16 bytes long.
Data: < àM>Ç > 18 E0 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C73E4DE980, 16 bytes long.
Data: <ðßM>Ç > F0 DF 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002C73E4DDCD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{276} normal block at 0x000002C73E4DEB10, 16 bytes long.
Data: <¨ÅL>Ç > A8 C5 4C 3E C7 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002C73E51D8B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{274} normal block at 0x000002C73E4DEA70, 16 bytes long.
Data: < ÅL>Ç > 80 C5 4C 3E C7 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002C73E4DEE30, 16 bytes long.
Data: <XÅL>Ç > 58 C5 4C 3E C7 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002C73E4DEC50, 16 bytes long.
Data: <0ÅL>Ç > 30 C5 4C 3E C7 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002C73E4DE930, 16 bytes long.
Data: < ÅL>Ç > 08 C5 4C 3E C7 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002C73E4DEC00, 16 bytes long.
Data: <àÄL>Ç > E0 C4 4C 3E C7 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C73E4DE570, 16 bytes long.
Data: <¸ÄL>Ç > B8 C4 4C 3E C7 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C73E51D730, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{266} normal block at 0x000002C73E4DF010, 16 bytes long.
Data: < ÄL>Ç > 90 C4 4C 3E C7 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C73E4CC490, 320 bytes long.
Data: < ðM>Ç 0×Q>Ç > 10 F0 4D 3E C7 02 00 00 30 D7 51 3E C7 02 00 00
{264} normal block at 0x000002C73E4DF150, 16 bytes long.
Data: <ÐßM>Ç > D0 DF 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002C73E4DF0B0, 16 bytes long.
Data: <¨ßM>Ç > A8 DF 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C73E51D850, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{261} normal block at 0x000002C73E4DEED0, 16 bytes long.
Data: < ßM>Ç > 80 DF 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002C73E51D6D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{259} normal block at 0x000002C73E4DECF0, 16 bytes long.
Data: <ÈÞM>Ç > C8 DE 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002C73E4DEBB0, 16 bytes long.
Data: < ÞM>Ç > A0 DE 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002C73E4D8400, 16 bytes long.
Data: <xÞM>Ç > 78 DE 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002C73E4D83B0, 16 bytes long.
Data: <PÞM>Ç > 50 DE 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002C73E4D8360, 16 bytes long.
Data: <(ÞM>Ç > 28 DE 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002C73E4D8130, 16 bytes long.
Data: < ÞM>Ç > 00 DE 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002C73E4D80E0, 16 bytes long.
Data: <pØM>Ç > 70 D8 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002C73E4DD870, 40 bytes long.
Data: <à M>Ç à‚ @Ç > E0 80 4D 3E C7 02 00 00 E0 82 09 40 C7 02 00 00
{250} normal block at 0x000002C73E4D7D20, 16 bytes long.
Data: <àÝM>Ç > E0 DD 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000002C73E4D87C0, 16 bytes long.
Data: <¸ÝM>Ç > B8 DD 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000002C73E51E330, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{247} normal block at 0x000002C73E4D8310, 16 bytes long.
Data: < ÝM>Ç > 90 DD 4D 3E C7 02 00 00 00 00 00 00 00 00 00 00
{246} normal block at 0x000002C73E4DDD90, 992 bytes long.
Data: < ƒM>Ç 0ãQ>Ç > 10 83 4D 3E C7 02 00 00 30 E3 51 3E C7 02 00 00
{82} normal block at 0x000002C73E51D9D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{81} normal block at 0x000002C73E4D88B0, 16 bytes long.
Data: <0rL>Ç > 30 72 4C 3E C7 02 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000002C73E4C7230, 40 bytes long.
Data: <° M>Ç ÐÙQ>Ç > B0 88 4D 3E C7 02 00 00 D0 D9 51 3E C7 02 00 00
{59} normal block at 0x000002C73E4D7E10, 16 bytes long.
Data: < êñò÷ > 80 EA F1 F2 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002C73E4D7FA0, 16 bytes long.
Data: <@éñò÷ > 40 E9 F1 F2 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002C73E4D8040, 16 bytes long.
Data: <øWîò÷ > F8 57 EE F2 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002C73E4D7A50, 16 bytes long.
Data: <ØWîò÷ > D8 57 EE F2 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002C73E4D7B40, 16 bytes long.
Data: <P îò÷ > 50 04 EE F2 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002C73E4D85E0, 16 bytes long.
Data: <0 îò÷ > 30 04 EE F2 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000002C73E4D8220, 16 bytes long.
Data: <à îò÷ > E0 02 EE F2 F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000002C73E4D8590, 16 bytes long.
Data: < îò÷ > 10 04 EE F2 F7 7F 00 00 00 00 00 00 00 00 00 00
{51} normal block at 0x000002C73E4D8810, 16 bytes long.
Data: <p îò÷ > 70 04 EE F2 F7 7F 00 00 00 00 00 00 00 00 00 00
{50} normal block at 0x000002C73E4D8720, 16 bytes long.
Data: < Àìò÷ > 18 C0 EC F2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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