Task 38644171
| Name | shp2_A04_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3947_4 |
| Workunit | 31589604 |
| Created | 8 May 2026, 6:39:47 UTC |
| Sent | 8 May 2026, 6:39:51 UTC |
| Report deadline | 13 May 2026, 6:39:51 UTC |
| Received | 8 May 2026, 7:32:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649996 |
| Run time | 52 min 2 sec |
| CPU time | 52 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,744.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 939.70 MB |
| Peak swap size | 25.11 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.10</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:46:09 (7080): wrapper (7.9.26016): starting
08:46:09 (7080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
08:46:11 (7080): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:46:11 (7080): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
09:36:31 (7080): C:/Windows/system32/cmd.exe exited; CPU time 3122.265625
09:36:31 (7080): app exit status: 0x16
09:36:31 (7080): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 32638986 bytes.
Dumping objects ->
{3835221} normal block at 0x0000019946F7B190, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835210} normal block at 0x0000019945172CE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835199} normal block at 0x0000019945172C70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835188} normal block at 0x0000019945173220, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835177} normal block at 0x00000199451731B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835146} normal block at 0x0000019946F1B300, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835135} normal block at 0x0000019946C723D0, 85 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) : {3835132} normal block at 0x000001994516C650, 8 bytes long.
Data: < E > 00 00 11 45 99 01 00 00
{3834529} normal block at 0x0000019946C728D0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000001994516C920, 8 bytes long.
Data: <pé$E > 70 E9 24 45 99 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001994516D700, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019945166C00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000019945173600, 16 bytes long.
Data: <ÈG E > C8 47 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019945173BA0, 16 bytes long.
Data: < G E > A0 47 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019945171D80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000019945173470, 16 bytes long.
Data: <xG E > 78 47 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019945173F60, 16 bytes long.
Data: <PG E > 50 47 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019945173330, 16 bytes long.
Data: <(G E > 28 47 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019945173EC0, 16 bytes long.
Data: < G E > 00 47 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019945172DC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x00000199451740F0, 16 bytes long.
Data: <¨ E > A8 05 16 45 99 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019945172320, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000019945173970, 16 bytes long.
Data: < E > 80 05 16 45 99 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019945173D30, 16 bytes long.
Data: <X E > 58 05 16 45 99 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019945173380, 16 bytes long.
Data: <0 E > 30 05 16 45 99 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019945173DD0, 16 bytes long.
Data: < E > 08 05 16 45 99 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019945174280, 16 bytes long.
Data: <à E > E0 04 16 45 99 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019945173880, 16 bytes long.
Data: <¸ E > B8 04 16 45 99 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019945171900, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000019945173740, 16 bytes long.
Data: < E > 90 04 16 45 99 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019945160490, 320 bytes long.
Data: <@7 E E > 40 37 17 45 99 01 00 00 00 19 17 45 99 01 00 00
{270} normal block at 0x00000199451734C0, 16 bytes long.
Data: <àF E > E0 46 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000199451739C0, 16 bytes long.
Data: <¸F E > B8 46 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019945171AE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000019945173CE0, 16 bytes long.
Data: < F E > 90 46 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019945171840, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000019945173E70, 16 bytes long.
Data: <ØE E > D8 45 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019945173A60, 16 bytes long.
Data: <°E E > B0 45 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019945173C90, 16 bytes long.
Data: < E E > 88 45 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019945173F10, 16 bytes long.
Data: <`E E > 60 45 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019945173830, 16 bytes long.
Data: <8E E > 38 45 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000199451740A0, 16 bytes long.
Data: < E E > 10 45 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019945174050, 16 bytes long.
Data: <P- E > 50 2D 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000019945172D50, 40 bytes long.
Data: <P@ E ³ñF > 50 40 17 45 99 01 00 00 00 B3 F1 46 99 01 00 00
{256} normal block at 0x0000019945174000, 16 bytes long.
Data: <ðD E > F0 44 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000019945173E20, 16 bytes long.
Data: <ÈD E > C8 44 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000019945171E40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000019945173650, 16 bytes long.
Data: < D E > A0 44 17 45 99 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000199451744A0, 992 bytes long.
Data: <P6 E @ E > 50 36 17 45 99 01 00 00 40 1E 17 45 99 01 00 00
{88} normal block at 0x0000019945171F60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001994516D320, 16 bytes long.
Data: <ÐÄ E > D0 C4 16 45 99 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001994516C4D0, 40 bytes long.
Data: < Ó E ` E > 20 D3 16 45 99 01 00 00 60 1F 17 45 99 01 00 00
{65} normal block at 0x000001994516C600, 16 bytes long.
Data: < ꥮö > 80 EA A5 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001994516D3C0, 16 bytes long.
Data: <@饮ö > 40 E9 A5 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001994516D500, 16 bytes long.
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{61} normal block at 0x000001994516C740, 16 bytes long.
Data: <P ¢®ö > 50 04 A2 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001994516D370, 16 bytes long.
Data: <0 ¢®ö > 30 04 A2 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001994516CE70, 16 bytes long.
Data: <à ¢®ö > E0 02 A2 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001994516CB50, 16 bytes long.
Data: < ¢®ö > 10 04 A2 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001994516C6F0, 16 bytes long.
Data: <p ¢®ö > 70 04 A2 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001994516D1E0, 16 bytes long.
Data: < À ®ö > 18 C0 A0 AE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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