Task 38643282
| Name | shp2_A26_A17_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3213_1 |
| Workunit | 31589762 |
| Created | 7 May 2026, 11:52:59 UTC |
| Sent | 7 May 2026, 11:53:17 UTC |
| Report deadline | 12 May 2026, 11:53:17 UTC |
| Received | 7 May 2026, 12:00:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642776 |
| Run time | 4 min 30 sec |
| CPU time | 2 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,078.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 750.29 MB |
| Peak swap size | 13.15 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:56:45 (31184): wrapper (7.9.26016): starting
13:56:45 (31184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
13:56:47 (31184): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:56:47 (31184): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
13:59:33 (31184): C:/Windows/system32/cmd.exe exited; CPU time 144.843750
13:59:33 (31184): app exit status: 0x16
13:59:33 (31184): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 2697121 bytes.
Dumping objects ->
{3835318} normal block at 0x000001E89084D8C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835307} normal block at 0x000001E89084DBD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x000001E89084E1F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835285} normal block at 0x000001E89084DE70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835274} normal block at 0x000001E88E0C4C50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835243} normal block at 0x000001E8908953B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x000001E8908AEF80, 102 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) : {3835229} normal block at 0x000001E88E0B9880, 8 bytes long.
Data: < /Žè > 00 00 2F 8E E8 01 00 00
{3834583} normal block at 0x000001E8908AEC10, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x000001E88E0B9100, 8 bytes long.
Data: <°Ÿ Žè > B0 9F 0E 8E E8 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001E88E0B1780, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001E88E0BA460, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001E88E0C6CC0, 16 bytes long.
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{298} normal block at 0x000001E88E0C22C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001E88E0C6FE0, 16 bytes long.
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{296} normal block at 0x000001E88E0C6900, 16 bytes long.
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{295} normal block at 0x000001E88E0C6540, 16 bytes long.
Data: <¸t Žè > B8 74 0C 8E E8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E88E0C6950, 16 bytes long.
Data: < t Žè > 90 74 0C 8E E8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E88E0C4E80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001E88E0C6400, 16 bytes long.
Data: <x Žè > 78 07 0B 8E E8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E88E0C25C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001E88E0C6720, 16 bytes long.
Data: <P Žè > 50 07 0B 8E E8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E88E0C6F90, 16 bytes long.
Data: <( Žè > 28 07 0B 8E E8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E88E0C6680, 16 bytes long.
Data: < Žè > 00 07 0B 8E E8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E88E0C6810, 16 bytes long.
Data: <Ø Žè > D8 06 0B 8E E8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E88E0C6630, 16 bytes long.
Data: <° Žè > B0 06 0B 8E E8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E88E0C64F0, 16 bytes long.
Data: < Žè > 88 06 0B 8E E8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E88E0C2800, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001E88E0C6360, 16 bytes long.
Data: <` Žè > 60 06 0B 8E E8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E88E0B0660, 320 bytes long.
Data: <`c Žè ( Žè > 60 63 0C 8E E8 01 00 00 00 28 0C 8E E8 01 00 00
{280} normal block at 0x000001E88E0C6F40, 16 bytes long.
Data: <pt Žè > 70 74 0C 8E E8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E88E0C70D0, 16 bytes long.
Data: <Ht Žè > 48 74 0C 8E E8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E88E0C2B60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001E88E0C6860, 16 bytes long.
Data: < t Žè > 20 74 0C 8E E8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E88E0C1F00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001E88E0C63B0, 16 bytes long.
Data: <hs Žè > 68 73 0C 8E E8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E88E0C64A0, 16 bytes long.
Data: <@s Žè > 40 73 0C 8E E8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E88E0C7080, 16 bytes long.
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{272} normal block at 0x000001E88E0C67C0, 16 bytes long.
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{271} normal block at 0x000001E88E0C6EA0, 16 bytes long.
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{270} normal block at 0x000001E88E0C6C70, 16 bytes long.
Data: < r Žè > A0 72 0C 8E E8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E88E0C6E50, 16 bytes long.
Data: < Q Žè > 20 51 0C 8E E8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E88E0C5120, 40 bytes long.
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{266} normal block at 0x000001E88E0C6770, 16 bytes long.
Data: < r Žè > 80 72 0C 8E E8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E88E0C7170, 16 bytes long.
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{264} normal block at 0x000001E88E0C28C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001E88E0C65E0, 16 bytes long.
Data: <0r Žè > 30 72 0C 8E E8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E88E0C7230, 992 bytes long.
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{98} normal block at 0x000001E88E0C2260, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001E88E0B9740, 16 bytes long.
Data: <°P Žè > B0 50 0C 8E E8 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001E88E0C50B0, 40 bytes long.
Data: <@— Žè `" Žè > 40 97 0B 8E E8 01 00 00 60 22 0C 8E E8 01 00 00
{75} normal block at 0x000001E88E0B98D0, 16 bytes long.
Data: < êV-ö > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001E88E0B9A60, 16 bytes long.
Data: <@éV-ö > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001E88E0B90B0, 16 bytes long.
Data: <øWS-ö > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E88E0B9B50, 16 bytes long.
Data: <ØWS-ö > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E88E0B91F0, 16 bytes long.
Data: <P S-ö > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E88E0B9010, 16 bytes long.
Data: <0 S-ö > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E88E0B8FC0, 16 bytes long.
Data: <à S-ö > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E88E0B9650, 16 bytes long.
Data: < S-ö > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E88E0B94C0, 16 bytes long.
Data: <p S-ö > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E88E0B93D0, 16 bytes long.
Data: < ÀQ-ö > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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