Task 38639931
| Name | shp2_A10_A23_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND0297_0 |
| Workunit | 31587401 |
| Created | 1 May 2026, 4:16:10 UTC |
| Sent | 1 May 2026, 4:16:15 UTC |
| Report deadline | 6 May 2026, 4:16:15 UTC |
| Received | 2 May 2026, 5:24:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 591716 |
| Run time | 2 hours 37 min 3 sec |
| CPU time | 2 hours 37 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,132.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 898.07 MB |
| Peak swap size | 11.77 GB |
| Peak disk usage | 3.18 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>
04:48:33 (4248): wrapper (7.9.26016): starting
04:48:33 (4248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
04:48:35 (4248): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:48:35 (4248): 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\005\slots\0\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\005\slots\0\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\005\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\0\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
07:22:08 (4248): C:/Windows/system32/cmd.exe exited; CPU time 9423.296875
07:22:08 (4248): app exit status: 0x16
07:22:08 (4248): 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: 232400231 bytes.
Dumping objects ->
{3835217} normal block at 0x000001D4A4920990, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835206} normal block at 0x000001D4A4A64800, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835195} normal block at 0x000001D4A4A64AA0, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{3835184} normal block at 0x000001D4A4A65100, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835173} normal block at 0x000001D4A4A64E60, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835142} normal block at 0x000001D4A49212C0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835131} normal block at 0x000001D4A49405F0, 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) : {3835128} normal block at 0x000001D4A2DF6CE0, 8 bytes long.
Data: < Ù¢Ô > 00 00 D9 A2 D4 01 00 00
{3834530} normal block at 0x000001D4A4940BA0, 140 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 0x000001D4A2DF7320, 8 bytes long.
Data: <pê’¤Ô > 70 EA 92 A4 D4 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D4A2E01870, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D4A2DFC770, 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 0x000001D4A2E02FE0, 16 bytes long.
Data: <h9à¢Ô > 68 39 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D4A2E02EF0, 16 bytes long.
Data: <@9à¢Ô > 40 39 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D4A2DFC980, 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 0x000001D4A2E02C20, 16 bytes long.
Data: < 9à¢Ô > 18 39 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D4A2E033F0, 16 bytes long.
Data: <ð8à¢Ô > F0 38 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D4A2E03260, 16 bytes long.
Data: <È8à¢Ô > C8 38 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D4A2E02F90, 16 bytes long.
Data: < 8à¢Ô > A0 38 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D4A2DFB7A0, 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 0x000001D4A2E029F0, 16 bytes long.
Data: < Çß¢Ô > 08 C7 DF A2 D4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D4A2DFD880, 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 0x000001D4A2E02E50, 16 bytes long.
Data: <àÆß¢Ô > E0 C6 DF A2 D4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D4A2E02C70, 16 bytes long.
Data: <¸Æß¢Ô > B8 C6 DF A2 D4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D4A2E034E0, 16 bytes long.
Data: < Æß¢Ô > 90 C6 DF A2 D4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D4A2E03170, 16 bytes long.
Data: <hÆß¢Ô > 68 C6 DF A2 D4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D4A2E03580, 16 bytes long.
Data: <@Æß¢Ô > 40 C6 DF A2 D4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D4A2E02B30, 16 bytes long.
Data: < Æß¢Ô > 18 C6 DF A2 D4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D4A2DFCF20, 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 0x000001D4A2E028B0, 16 bytes long.
Data: <ðÅß¢Ô > F0 C5 DF A2 D4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D4A2DFC5F0, 320 bytes long.
Data: <°(à¢Ô Ïß¢Ô > B0 28 E0 A2 D4 01 00 00 20 CF DF A2 D4 01 00 00
{270} normal block at 0x000001D4A2E03120, 16 bytes long.
Data: < 8à¢Ô > 80 38 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D4A2E02860, 16 bytes long.
Data: <X8à¢Ô > 58 38 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D4A2DFD6A0, 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 0x000001D4A2E02E00, 16 bytes long.
Data: <08à¢Ô > 30 38 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D4A2DFCE60, 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 0x000001D4A2E03350, 16 bytes long.
Data: <x7à¢Ô > 78 37 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D4A2E02810, 16 bytes long.
Data: <P7à¢Ô > 50 37 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D4A2E03490, 16 bytes long.
Data: <(7à¢Ô > 28 37 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D4A2E03210, 16 bytes long.
Data: < 7à¢Ô > 00 37 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D4A2E030D0, 16 bytes long.
Data: <Ø6à¢Ô > D8 36 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D4A2E02AE0, 16 bytes long.
Data: <°6à¢Ô > B0 36 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D4A2E02770, 16 bytes long.
Data: <0·ß¢Ô > 30 B7 DF A2 D4 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D4A2DFB730, 40 bytes long.
Data: <p'à¢Ô À ’¤Ô > 70 27 E0 A2 D4 01 00 00 C0 12 92 A4 D4 01 00 00
{256} normal block at 0x000001D4A2E02A90, 16 bytes long.
Data: < 6à¢Ô > 90 36 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D4A2E02EA0, 16 bytes long.
Data: <h6à¢Ô > 68 36 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001D4A2DFCE00, 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 0x000001D4A2E02D60, 16 bytes long.
Data: <@6à¢Ô > 40 36 E0 A2 D4 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001D4A2E03640, 992 bytes long.
Data: <`-à¢Ô Îß¢Ô > 60 2D E0 A2 D4 01 00 00 00 CE DF A2 D4 01 00 00
{88} normal block at 0x000001D4A2DFCD40, 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 0x000001D4A2DF6920, 16 bytes long.
Data: < ´ß¢Ô > 20 B4 DF A2 D4 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001D4A2DFB420, 40 bytes long.
Data: < iß¢Ô @Íß¢Ô > 20 69 DF A2 D4 01 00 00 40 CD DF A2 D4 01 00 00
{65} normal block at 0x000001D4A2DF66A0, 16 bytes long.
Data: < ê;ö > 80 EA CD BE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D4A2DF7000, 16 bytes long.
Data: <@é;ö > 40 E9 CD BE F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D4A2DF6BA0, 16 bytes long.
Data: <øWʾö > F8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D4A2DF68D0, 16 bytes long.
Data: <ØWʾö > D8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D4A2DF6880, 16 bytes long.
Data: <P ʾö > 50 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D4A2DF6DD0, 16 bytes long.
Data: <0 ʾö > 30 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D4A2DF7140, 16 bytes long.
Data: <à ʾö > E0 02 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D4A2DF70F0, 16 bytes long.
Data: < ʾö > 10 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001D4A2DF6600, 16 bytes long.
Data: <p ʾö > 70 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001D4A2DF6650, 16 bytes long.
Data: < ÀȾö > 18 C0 C8 BE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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