Task 38645190
| Name | shp2_A22_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5051_8 |
| Workunit | 31589746 |
| Created | 14 May 2026, 9:36:00 UTC |
| Sent | 14 May 2026, 9:36:02 UTC |
| Report deadline | 19 May 2026, 9:36:02 UTC |
| Received | 14 May 2026, 12:13:19 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652266 |
| Run time | 2 hours 35 min 39 sec |
| CPU time | 2 hours 27 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,909.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 823.25 MB |
| Peak swap size | 8.52 GB |
| Peak disk usage | 2.82 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>
11:37:33 (18236): wrapper (7.9.26016): starting
11:37:33 (18236): 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
11:37:41 (18236): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:37:41 (18236): 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\20\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\20\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\20\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\20\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\20\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\20\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
14:11:44 (18236): C:/Windows/system32/cmd.exe exited; CPU time 8867.390625
14:11:44 (18236): app exit status: 0x16
14:11:44 (18236): 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: 178484601 bytes.
Dumping objects ->
{3835491} normal block at 0x00000220AE65D7A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835480} normal block at 0x00000220AE65CB60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835469} normal block at 0x00000220AE65CFC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835458} normal block at 0x00000220AE65D8F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835447} normal block at 0x00000220AC874F30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835416} normal block at 0x00000220AE6A4DF0, 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) : {3835403} normal block at 0x00000220AC86E150, 8 bytes long.
Data: < ¬ > 00 00 7F AC 20 02 00 00
{3833965} normal block at 0x00000220AC86DF70, 8 bytes long.
Data: < G‡¬ > 80 47 87 AC 20 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000220AC871C00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000220AC866670, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000220AC876750, 16 bytes long.
Data: <¸m‡¬ > B8 6D 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000220AC875D50, 16 bytes long.
Data: < m‡¬ > 90 6D 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000220AC86FD30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000220AC875CB0, 16 bytes long.
Data: <hm‡¬ > 68 6D 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000220AC876020, 16 bytes long.
Data: <@m‡¬ > 40 6D 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000220AC875E90, 16 bytes long.
Data: < m‡¬ > 18 6D 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000220AC875DF0, 16 bytes long.
Data: <ðl‡¬ > F0 6C 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000220AC8751D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000220AC875AD0, 16 bytes long.
Data: <èð†¬ > E8 F0 86 AC 20 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000220AC86F850, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000220AC8763E0, 16 bytes long.
Data: <Àð†¬ > C0 F0 86 AC 20 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000220AC875B20, 16 bytes long.
Data: < ð†¬ > 98 F0 86 AC 20 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000220AC8761B0, 16 bytes long.
Data: <pð†¬ > 70 F0 86 AC 20 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000220AC876700, 16 bytes long.
Data: <Hð†¬ > 48 F0 86 AC 20 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000220AC876A20, 16 bytes long.
Data: < ð†¬ > 20 F0 86 AC 20 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000220AC876570, 16 bytes long.
Data: <ø > F8 EF 86 AC 20 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000220AC86FEB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000220AC8769D0, 16 bytes long.
Data: <Ð > D0 EF 86 AC 20 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000220AC86EFD0, 320 bytes long.
Data: <Ði‡¬ °þ†¬ > D0 69 87 AC 20 02 00 00 B0 FE 86 AC 20 02 00 00
{278} normal block at 0x00000220AC875F30, 16 bytes long.
Data: <Ðl‡¬ > D0 6C 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000220AC876480, 16 bytes long.
Data: <¨l‡¬ > A8 6C 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000220AC86F790, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000220AC876160, 16 bytes long.
Data: < l‡¬ > 80 6C 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000220AC86FA90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000220AC876110, 16 bytes long.
Data: <Èk‡¬ > C8 6B 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000220AC875C60, 16 bytes long.
Data: < k‡¬ > A0 6B 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000220AC876610, 16 bytes long.
Data: <xk‡¬ > 78 6B 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000220AC876390, 16 bytes long.
Data: <Pk‡¬ > 50 6B 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000220AC876660, 16 bytes long.
Data: <(k‡¬ > 28 6B 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000220AC876930, 16 bytes long.
Data: < k‡¬ > 00 6B 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000220AC875FD0, 16 bytes long.
Data: <°R‡¬ > B0 52 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000220AC8752B0, 40 bytes long.
Data: <Ð_‡¬ ðMj® > D0 5F 87 AC 20 02 00 00 F0 4D 6A AE 20 02 00 00
{264} normal block at 0x00000220AC8768E0, 16 bytes long.
Data: <àj‡¬ > E0 6A 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000220AC875DA0, 16 bytes long.
Data: <¸j‡¬ > B8 6A 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000220AC870150, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000220AC876890, 16 bytes long.
Data: < j‡¬ > 90 6A 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000220AC876A90, 992 bytes long.
Data: < h‡¬ P ‡¬ > 90 68 87 AC 20 02 00 00 50 01 87 AC 20 02 00 00
{96} normal block at 0x00000220AC870210, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000220AC86E510, 16 bytes long.
Data: <`Q‡¬ > 60 51 87 AC 20 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000220AC875160, 40 bytes long.
Data: < 冬 ‡¬ > 10 E5 86 AC 20 02 00 00 10 02 87 AC 20 02 00 00
{73} normal block at 0x00000220AC86E2E0, 16 bytes long.
Data: < êÙ²ö > 80 EA D9 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000220AC86D890, 16 bytes long.
Data: <@éÙ²ö > 40 E9 D9 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000220AC86DB10, 16 bytes long.
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{70} normal block at 0x00000220AC86DAC0, 16 bytes long.
Data: <ØWÖ²ö > D8 57 D6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000220AC86E100, 16 bytes long.
Data: <P Ö²ö > 50 04 D6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000220AC86E0B0, 16 bytes long.
Data: <0 Ö²ö > 30 04 D6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000220AC86DBB0, 16 bytes long.
Data: <à Ö²ö > E0 02 D6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000220AC86E5B0, 16 bytes long.
Data: < Ö²ö > 10 04 D6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000220AC86E290, 16 bytes long.
Data: <p Ö²ö > 70 04 D6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000220AC86DE80, 16 bytes long.
Data: < ÀÔ²ö > 18 C0 D4 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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