Task 38643751
| Name | shp2_A07_A06_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7072_5 |
| Workunit | 31589617 |
| Created | 7 May 2026, 18:31:53 UTC |
| Sent | 7 May 2026, 18:32:01 UTC |
| Report deadline | 12 May 2026, 18:32:01 UTC |
| Received | 7 May 2026, 19:24:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642492 |
| Run time | 1 min 41 sec |
| CPU time | 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 46,388.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 823.51 MB |
| Peak swap size | 8.70 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:22:12 (7312): wrapper (7.9.26016): starting
21:22:12 (7312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
21:22:13 (7312): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:22:13 (7312): 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\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:\ProgramData\BOINC\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:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
21:23:21 (7312): C:/Windows/system32/cmd.exe exited; CPU time 50.593750
21:23:21 (7312): app exit status: 0x16
21:23:21 (7312): 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: 990785 bytes.
Dumping objects ->
{3835298} normal block at 0x000002C2DB81DE60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000002C2D9BF4E40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000002C2D9BF4DD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x000002C2D9BF4CF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000002C2D9BF5150, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x000002C2DB8677B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x000002C2D9BE13D0, 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) : {3835209} normal block at 0x000002C2D9BED220, 8 bytes long.
Data: < ·ÙÂ > 00 00 B7 D9 C2 02 00 00
{3834587} normal block at 0x000002C2D9BDC2B0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002C2D9BEDC20, 8 bytes long.
Data: < ç½ÙÂ > 80 E7 BD D9 C2 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002C2D9BE1D90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002C2D9BE00B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002C2D9BF58E0, 16 bytes long.
Data: <xk¿ÙÂ > 78 6B BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002C2D9BF5BB0, 16 bytes long.
Data: <Pk¿ÙÂ > 50 6B BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C2D9BF17E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002C2D9BF6510, 16 bytes long.
Data: <(k¿ÙÂ > 28 6B BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002C2D9BF5AC0, 16 bytes long.
Data: < k¿ÙÂ > 00 6B BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C2D9BF62E0, 16 bytes long.
Data: <Øj¿ÙÂ > D8 6A BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002C2D9BF64C0, 16 bytes long.
Data: <°j¿ÙÂ > B0 6A BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002C2D9BF5230, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002C2D9BF5ED0, 16 bytes long.
Data: <X ¾ÙÂ > 58 17 BE D9 C2 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002C2D9BF18A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002C2D9BF5F20, 16 bytes long.
Data: <0 ¾ÙÂ > 30 17 BE D9 C2 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C2D9BF6290, 16 bytes long.
Data: < ¾ÙÂ > 08 17 BE D9 C2 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C2D9BF5B60, 16 bytes long.
Data: <à ¾ÙÂ > E0 16 BE D9 C2 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002C2D9BF5FC0, 16 bytes long.
Data: <¸ ¾ÙÂ > B8 16 BE D9 C2 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C2D9BF6380, 16 bytes long.
Data: < ¾ÙÂ > 90 16 BE D9 C2 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C2D9BF6740, 16 bytes long.
Data: <h ¾ÙÂ > 68 16 BE D9 C2 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C2D9BF1120, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002C2D9BF5890, 16 bytes long.
Data: <@ ¾ÙÂ > 40 16 BE D9 C2 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002C2D9BE1640, 320 bytes long.
Data: < X¿ÙÂ ¿ÙÂ > 90 58 BF D9 C2 02 00 00 20 11 BF D9 C2 02 00 00
{275} normal block at 0x000002C2D9BF6240, 16 bytes long.
Data: < j¿ÙÂ > 90 6A BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002C2D9BF5A70, 16 bytes long.
Data: <hj¿ÙÂ > 68 6A BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002C2D9BF0E80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002C2D9BF5E80, 16 bytes long.
Data: <@j¿ÙÂ > 40 6A BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002C2D9BF15A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002C2D9BF61F0, 16 bytes long.
Data: < i¿ÙÂ > 88 69 BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002C2D9BF6470, 16 bytes long.
Data: <`i¿ÙÂ > 60 69 BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C2D9BF5F70, 16 bytes long.
Data: <8i¿ÙÂ > 38 69 BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C2D9BF6790, 16 bytes long.
Data: < i¿ÙÂ > 10 69 BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002C2D9BF6150, 16 bytes long.
Data: <èh¿ÙÂ > E8 68 BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C2D9BF6100, 16 bytes long.
Data: <Àh¿ÙÂ > C0 68 BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002C2D9BF6420, 16 bytes long.
Data: < R¿ÙÂ > A0 52 BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C2D9BF52A0, 40 bytes long.
Data: < d¿ÙÂ °w†ÛÂ > 20 64 BF D9 C2 02 00 00 B0 77 86 DB C2 02 00 00
{261} normal block at 0x000002C2D9BF66F0, 16 bytes long.
Data: < h¿ÙÂ > A0 68 BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002C2D9BF67E0, 16 bytes long.
Data: <xh¿ÙÂ > 78 68 BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C2D9BF0F40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002C2D9BF5B10, 16 bytes long.
Data: <Ph¿ÙÂ > 50 68 BF D9 C2 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002C2D9BF6850, 992 bytes long.
Data: < [¿ÙÂ @ ¿ÙÂ > 10 5B BF D9 C2 02 00 00 40 0F BF D9 C2 02 00 00
{93} normal block at 0x000002C2D9BF16C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002C2D9BEDEA0, 16 bytes long.
Data: <PȽÙ > 50 C8 BD D9 C2 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002C2D9BDC850, 40 bytes long.
Data: < Þ¾ÙÂ À ¿ÙÂ > A0 DE BE D9 C2 02 00 00 C0 16 BF D9 C2 02 00 00
{70} normal block at 0x000002C2D9BEDE00, 16 bytes long.
Data: < ê H÷ > 80 EA 1C 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002C2D9BED860, 16 bytes long.
Data: <@é H÷ > 40 E9 1C 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C2D9BEDCC0, 16 bytes long.
Data: <øW H÷ > F8 57 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C2D9BED1D0, 16 bytes long.
Data: <ØW H÷ > D8 57 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C2D9BEDF40, 16 bytes long.
Data: <P H÷ > 50 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C2D9BED540, 16 bytes long.
Data: <0 H÷ > 30 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C2D9BED180, 16 bytes long.
Data: <à H÷ > E0 02 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C2D9BED400, 16 bytes long.
Data: < H÷ > 10 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002C2D9BEDEF0, 16 bytes long.
Data: <p H÷ > 70 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002C2D9BED130, 16 bytes long.
Data: < À H÷ > 18 C0 17 48 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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