Task 38644123
| Name | shp2_A26_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4430_3 |
| Workunit | 31589763 |
| Created | 8 May 2026, 5:08:03 UTC |
| Sent | 8 May 2026, 5:08:05 UTC |
| Report deadline | 13 May 2026, 5:08:05 UTC |
| Received | 9 May 2026, 4:40:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 550955 |
| Run time | 35 min 21 sec |
| CPU time | 35 min 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,247.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 913.76 MB |
| Peak swap size | 10.02 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann <sporadic_ac> nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:05:02 (22132): wrapper (7.9.26016): starting
06:05:02 (22132): 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
06:05:06 (22132): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:05:06 (22132): 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\24\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\24\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\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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
06:39:52 (22132): C:/Windows/system32/cmd.exe exited; CPU time 2121.109375
06:39:52 (22132): app exit status: 0x16
06:39:52 (22132): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 34049873 bytes.
Dumping objects ->
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{3835240} normal block at 0x0000023E10980390, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x0000023E10980400, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x0000023E10980320, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x0000023E10980940, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835176} normal block at 0x0000023E126EB680, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835165} normal block at 0x0000023E109AAEA0, 235 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) : {3835162} normal block at 0x0000023E1097DEC0, 8 bytes long.
Data: < “ > > 00 00 93 10 3E 02 00 00
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{3833955} normal block at 0x0000023E1097E0A0, 8 bytes long.
Data: <pJw > > 70 4A 77 12 3E 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023E10970A60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: <Ðf > > D0 66 98 10 3E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023E10980550, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000023E10985D20, 16 bytes long.
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Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000023E109855A0, 16 bytes long.
Data: < î– > > 90 EE 96 10 3E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023E10986130, 16 bytes long.
Data: <hî– > > 68 EE 96 10 3E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023E109857D0, 16 bytes long.
Data: <@î– > > 40 EE 96 10 3E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023E10986040, 16 bytes long.
Data: < î– > > 18 EE 96 10 3E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023E10985500, 16 bytes long.
Data: <ðí– > > F0 ED 96 10 3E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023E10985FA0, 16 bytes long.
Data: <Èí– > > C8 ED 96 10 3E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023E10980C20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000023E10986360, 16 bytes long.
Data: < í– > > A0 ED 96 10 3E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023E1096EDA0, 320 bytes long.
Data: <`c > > > 60 63 98 10 3E 02 00 00 20 0C 98 10 3E 02 00 00
{273} normal block at 0x0000023E10985960, 16 bytes long.
Data: <°f > > B0 66 98 10 3E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023E10985AA0, 16 bytes long.
Data: < f > > 88 66 98 10 3E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023E10980BC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000023E10986400, 16 bytes long.
Data: <`f > > 60 66 98 10 3E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023E109815E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000023E10985E10, 16 bytes long.
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{267} normal block at 0x0000023E10985FF0, 16 bytes long.
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{266} normal block at 0x0000023E109863B0, 16 bytes long.
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{265} normal block at 0x0000023E109859B0, 16 bytes long.
Data: <0e > > 30 65 98 10 3E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023E10985DC0, 16 bytes long.
Data: < e > > 08 65 98 10 3E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023E10985550, 16 bytes long.
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{261} normal block at 0x0000023E10985CD0, 16 bytes long.
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{260} normal block at 0x0000023E109805C0, 40 bytes long.
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{259} normal block at 0x0000023E109854B0, 16 bytes long.
Data: <Àd > > C0 64 98 10 3E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023E109862C0, 16 bytes long.
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{257} normal block at 0x0000023E10980B60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000023E10986220, 16 bytes long.
Data: <pd > > 70 64 98 10 3E 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023E10986470, 992 bytes long.
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{91} normal block at 0x0000023E10980CE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000023E1097DA60, 16 bytes long.
Data: <`é– > > 60 E9 96 10 3E 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000023E1096E960, 40 bytes long.
Data: <`Ú— > à > > 60 DA 97 10 3E 02 00 00 E0 0C 98 10 3E 02 00 00
{68} normal block at 0x0000023E1097D420, 16 bytes long.
Data: < êËK÷ > 80 EA CB 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023E1097D600, 16 bytes long.
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{66} normal block at 0x0000023E1097D510, 16 bytes long.
Data: <øWÈK÷ > F8 57 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023E1097DA10, 16 bytes long.
Data: <ØWÈK÷ > D8 57 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023E1097DE20, 16 bytes long.
Data: <P ÈK÷ > 50 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023E1097D330, 16 bytes long.
Data: <0 ÈK÷ > 30 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023E1097D4C0, 16 bytes long.
Data: <à ÈK÷ > E0 02 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023E1097D6F0, 16 bytes long.
Data: < ÈK÷ > 10 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023E1097D2E0, 16 bytes long.
Data: <p ÈK÷ > 70 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023E1097D9C0, 16 bytes long.
Data: < ÀÆK÷ > 18 C0 C6 4B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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