Task 38643750
| Name | shp2_A20_A23_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3627_4 |
| Workunit | 31589720 |
| Created | 7 May 2026, 18:30:08 UTC |
| Sent | 7 May 2026, 18:30:19 UTC |
| Report deadline | 12 May 2026, 18:30:19 UTC |
| Received | 7 May 2026, 19:19:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649204 |
| Run time | 47 min 4 sec |
| CPU time | 45 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,809.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 819.07 MB |
| Peak swap size | 12.90 GB |
| Peak disk usage | 2.81 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>
13:34:08 (14388): wrapper (7.9.26016): starting
13:34:08 (14388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
13:34:12 (14388): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:34:12 (14388): 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 'F:\ProgramData\BOINC\slots\33\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 'F:\ProgramData\BOINC\slots\33\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 "F:\ProgramData\BOINC\slots\33\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\33\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
14:17:54 (14388): C:/Windows/system32/cmd.exe exited; CPU time 2701.921875
14:17:54 (14388): app exit status: 0x16
14:17:54 (14388): 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: 37442043 bytes.
Dumping objects ->
{3835191} normal block at 0x000002AEAABFD580, 48 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x000002AEA8E44FC0, 48 bytes long.
Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835169} normal block at 0x000002AEA8E44F50, 48 bytes long.
Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835158} normal block at 0x000002AEA8E44EE0, 48 bytes long.
Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835147} normal block at 0x000002AEA8E45340, 48 bytes long.
Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61
{3835116} normal block at 0x000002AEAAC474D0, 64 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x000002AEA8E3D830, 8 bytes long.
Data: < :©® > 00 00 3A A9 AE 02 00 00
{3833961} normal block at 0x000002AEA8E3D420, 8 bytes long.
Data: < Ø⨮ > A0 D8 E2 A8 AE 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002AEA8E31550, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002AEA8E327A0, 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 0x000002AEA8E46730, 16 bytes long.
Data: < l䨮 > 08 6C E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002AEA8E45D80, 16 bytes long.
Data: <àk䨮 > E0 6B E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002AEA8E40ED0, 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 0x000002AEA8E466E0, 16 bytes long.
Data: <¸k䨮 > B8 6B E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002AEA8E46190, 16 bytes long.
Data: < k䨮 > 90 6B E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002AEA8E46820, 16 bytes long.
Data: <hk䨮 > 68 6B E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002AEA8E45A10, 16 bytes long.
Data: <@k䨮 > 40 6B E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002AEA8E45420, 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 0x000002AEA8E460A0, 16 bytes long.
Data: <øó⨮ > F8 F3 E2 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002AEA8E41950, 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 0x000002AEA8E467D0, 16 bytes long.
Data: <Ðó⨮ > D0 F3 E2 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002AEA8E45CE0, 16 bytes long.
Data: <¨ó⨮ > A8 F3 E2 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002AEA8E46140, 16 bytes long.
Data: < ó⨮ > 80 F3 E2 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002AEA8E46050, 16 bytes long.
Data: <Xó⨮ > 58 F3 E2 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002AEA8E46500, 16 bytes long.
Data: <0ó⨮ > 30 F3 E2 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002AEA8E46000, 16 bytes long.
Data: < ó⨮ > 08 F3 E2 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002AEA8E418F0, 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 0x000002AEA8E45F60, 16 bytes long.
Data: <àò⨮ > E0 F2 E2 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002AEA8E2F2E0, 320 bytes long.
Data: <`_䨮 ð 䨮 > 60 5F E4 A8 AE 02 00 00 F0 18 E4 A8 AE 02 00 00
{276} normal block at 0x000002AEA8E46690, 16 bytes long.
Data: < k䨮 > 20 6B E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002AEA8E459C0, 16 bytes long.
Data: <øj䨮 > F8 6A E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002AEA8E41890, 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 0x000002AEA8E45970, 16 bytes long.
Data: <Ðj䨮 > D0 6A E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002AEA8E41650, 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 0x000002AEA8E465F0, 16 bytes long.
Data: < j䨮 > 18 6A E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002AEA8E461E0, 16 bytes long.
Data: <ði䨮 > F0 69 E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002AEA8E464B0, 16 bytes long.
Data: <Èi䨮 > C8 69 E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002AEA8E45920, 16 bytes long.
Data: < i䨮 > A0 69 E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002AEA8E45B00, 16 bytes long.
Data: <xi䨮 > 78 69 E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002AEA8E45AB0, 16 bytes long.
Data: <Pi䨮 > 50 69 E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002AEA8E45DD0, 16 bytes long.
Data: < P䨮 > A0 50 E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002AEA8E450A0, 40 bytes long.
Data: <Ð]䨮 ÐtĪ® > D0 5D E4 A8 AE 02 00 00 D0 74 C4 AA AE 02 00 00
{262} normal block at 0x000002AEA8E46460, 16 bytes long.
Data: <0i䨮 > 30 69 E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002AEA8E46410, 16 bytes long.
Data: < i䨮 > 08 69 E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002AEA8E40E70, 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 0x000002AEA8E45FB0, 16 bytes long.
Data: <àh䨮 > E0 68 E4 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002AEA8E468E0, 992 bytes long.
Data: <°_䨮 p 䨮 > B0 5F E4 A8 AE 02 00 00 70 0E E4 A8 AE 02 00 00
{94} normal block at 0x000002AEA8E41230, 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 0x000002AEA8E3DF60, 16 bytes long.
Data: < æ⨮ > 20 E6 E2 A8 AE 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002AEA8E2E620, 40 bytes long.
Data: <`ß㨮 0 䨮 > 60 DF E3 A8 AE 02 00 00 30 12 E4 A8 AE 02 00 00
{71} normal block at 0x000002AEA8E3D740, 16 bytes long.
Data: < ê!šö > 80 EA 21 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002AEA8E3D3D0, 16 bytes long.
Data: <@é!šö > 40 E9 21 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002AEA8E3DFB0, 16 bytes long.
Data: <øW šö > F8 57 1E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002AEA8E3DAB0, 16 bytes long.
Data: <ØW šö > D8 57 1E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002AEA8E3DA60, 16 bytes long.
Data: <P šö > 50 04 1E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002AEA8E3E1E0, 16 bytes long.
Data: <0 šö > 30 04 1E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002AEA8E3DE70, 16 bytes long.
Data: <à šö > E0 02 1E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002AEA8E3DA10, 16 bytes long.
Data: < šö > 10 04 1E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002AEA8E3D330, 16 bytes long.
Data: <p šö > 70 04 1E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002AEA8E3DCE0, 16 bytes long.
Data: < À šö > 18 C0 1C 9A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra