Task 38634737
| Name | cdk8_A04_A26_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-2-6-RND9318_0 |
| Workunit | 31583220 |
| Created | 28 Apr 2026, 10:56:53 UTC |
| Sent | 28 Apr 2026, 10:56:57 UTC |
| Report deadline | 3 May 2026, 10:56:57 UTC |
| Received | 29 Apr 2026, 1:18:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651994 |
| Run time | 32 min 57 sec |
| CPU time | 32 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 50,489.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 885.00 MB |
| Peak swap size | 13.32 GB |
| Peak disk usage | 3.19 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:39:18 (44692): wrapper (7.9.26016): starting
02:39:18 (44692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A26_0.pdb
QB_A04_A26_0.xml
QB_A04_A26.inpcrd
QB_A04_A26_input.yaml
QB_A04_A26.pdb
QB_A04_A26.prmtop
QB_A04_A26_sys.xml
run.bat
run.sh
02:39:20 (44692): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:39:20 (44692): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\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
03:16:35 (44692): C:/Windows/system32/cmd.exe exited; CPU time 1977.328125
03:16:35 (44692): app exit status: 0x16
03:16:35 (44692): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 75132141 bytes.
Dumping objects ->
{3835556} normal block at 0x0000027CEB9E4D70, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835545} normal block at 0x0000027CED705720, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835534} normal block at 0x0000027CED705EA0, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835523} normal block at 0x0000027CED705C00, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835512} normal block at 0x0000027CED705540, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835481} normal block at 0x0000027CEB9E4750, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835470} normal block at 0x0000027CEBA4A580, 140 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) : {3835467} normal block at 0x0000027CEB9DD170, 8 bytes long.
Data: < ë| > 00 00 99 EB 7C 02 00 00
{3834691} normal block at 0x0000027CEBA49F00, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x0000027CEB9DD300, 8 bytes long.
Data: < לë| > 10 D7 9C EB 7C 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000027CEB9D0850, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000027CEB9D25E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000027CEB9E5590, 16 bytes long.
Data: <Hfžë| > 48 66 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027CEB9E5E50, 16 bytes long.
Data: < fžë| > 20 66 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000027CEB9E0EF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000027CEB9E5B80, 16 bytes long.
Data: <øežë| > F8 65 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027CEB9E5400, 16 bytes long.
Data: <Ðežë| > D0 65 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027CEB9E5EF0, 16 bytes long.
Data: <¨ežë| > A8 65 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027CEB9E5CC0, 16 bytes long.
Data: < ežë| > 80 65 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027CEB9E4AD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000027CEB9E5F90, 16 bytes long.
Data: <øíœë| > F8 ED 9C EB 7C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027CEB9E1490, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000027CEB9E5A40, 16 bytes long.
Data: <Ðíœë| > D0 ED 9C EB 7C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027CEB9E5630, 16 bytes long.
Data: <¨íœë| > A8 ED 9C EB 7C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027CEB9E5D10, 16 bytes long.
Data: < íœë| > 80 ED 9C EB 7C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027CEB9E6170, 16 bytes long.
Data: <Xíœë| > 58 ED 9C EB 7C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027CEB9E59A0, 16 bytes long.
Data: <0íœë| > 30 ED 9C EB 7C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027CEB9E5950, 16 bytes long.
Data: < íœë| > 08 ED 9C EB 7C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027CEB9E0DD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000027CEB9E5E00, 16 bytes long.
Data: <àìœë| > E0 EC 9C EB 7C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027CEB9CECE0, 320 bytes long.
Data: < ^žë| Ð žë| > 00 5E 9E EB 7C 02 00 00 D0 0D 9E EB 7C 02 00 00
{277} normal block at 0x0000027CEB9E5540, 16 bytes long.
Data: <`ežë| > 60 65 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027CEB9E5A90, 16 bytes long.
Data: <8ežë| > 38 65 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027CEB9E0FB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000027CEB9E5360, 16 bytes long.
Data: < ežë| > 10 65 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027CEB9E0AD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000027CEB9E5900, 16 bytes long.
Data: <Xdžë| > 58 64 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027CEB9E5860, 16 bytes long.
Data: <0džë| > 30 64 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027CEB9E5C70, 16 bytes long.
Data: < džë| > 08 64 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027CEB9E62B0, 16 bytes long.
Data: <àcžë| > E0 63 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027CEB9E5680, 16 bytes long.
Data: <¸cžë| > B8 63 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027CEB9E5F40, 16 bytes long.
Data: < cžë| > 90 63 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027CEB9E54A0, 16 bytes long.
Data: <àMžë| > E0 4D 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027CEB9E4DE0, 40 bytes long.
Data: < Tžë| PGžë| > A0 54 9E EB 7C 02 00 00 50 47 9E EB 7C 02 00 00
{263} normal block at 0x0000027CEB9E5450, 16 bytes long.
Data: <pcžë| > 70 63 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027CEB9E6120, 16 bytes long.
Data: <Hcžë| > 48 63 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027CEB9E0B90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000027CEB9E60D0, 16 bytes long.
Data: < cžë| > 20 63 9E EB 7C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027CEB9E6320, 992 bytes long.
Data: <Ð`žë| žë| > D0 60 9E EB 7C 02 00 00 90 0B 9E EB 7C 02 00 00
{95} normal block at 0x0000027CEB9E0A70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000027CEB9DD260, 16 bytes long.
Data: <pÒœë| > 70 D2 9C EB 7C 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000027CEB9CD270, 40 bytes long.
Data: <`Ò ë| p žë| > 60 D2 9D EB 7C 02 00 00 70 0A 9E EB 7C 02 00 00
{72} normal block at 0x0000027CEB9DD0D0, 16 bytes long.
Data: < êè?ö > 80 EA E8 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000027CEB9DD580, 16 bytes long.
Data: <@éè?ö > 40 E9 E8 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027CEB9DD2B0, 16 bytes long.
Data: <øWå?ö > F8 57 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027CEB9DD3A0, 16 bytes long.
Data: <ØWå?ö > D8 57 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027CEB9DD210, 16 bytes long.
Data: <P å?ö > 50 04 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027CEB9DDC10, 16 bytes long.
Data: <0 å?ö > 30 04 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027CEB9DDC60, 16 bytes long.
Data: <à å?ö > E0 02 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027CEB9DD120, 16 bytes long.
Data: < å?ö > 10 04 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027CEB9DD9E0, 16 bytes long.
Data: <p å?ö > 70 04 E5 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027CEB9DD530, 16 bytes long.
Data: < Àã?ö > 18 C0 E3 3F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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