Task 38642081
| Name | tnks2_A18_A12_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND8575_8 |
| Workunit | 31585284 |
| Created | 4 May 2026, 16:07:31 UTC |
| Sent | 4 May 2026, 16:07:35 UTC |
| Report deadline | 9 May 2026, 16:07:35 UTC |
| Received | 4 May 2026, 19:13:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642492 |
| Run time | 6 min 21 sec |
| CPU time | 4 min 48 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 | 506.37 MB |
| Peak swap size | 8.19 GB |
| Peak disk usage | 2.77 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>
21:06:17 (19160): wrapper (7.9.26016): starting
21:06:17 (19160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
21:06:18 (19160): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:06:18 (19160): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
21:12:00 (19160): C:/Windows/system32/cmd.exe exited; CPU time 288.046875
21:12:00 (19160): app exit status: 0x16
21:12:00 (19160): 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: 4906391 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x00000288680A50D0, 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 0x00000288680A4F80, 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 0x00000288680A5060, 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 0x00000288680A5450, 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 0x0000028869D47CA0, 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 0x000002886808DC80, 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 0x000002886809D7E0, 8 bytes long.
Data: < Fh > 00 00 46 68 88 02 00 00
{3834587} normal block at 0x000002886808DF30, 235 bytes long.
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{3833959} normal block at 0x000002886809DC40, 8 bytes long.
Data: <0áÅi > 30 E1 C5 69 88 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028868091240, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000288680928E0, 80 bytes long.
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{289} normal block at 0x00000288680A5C20, 16 bytes long.
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{288} normal block at 0x00000288680A4E30, 48 bytes long.
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{287} normal block at 0x00000288680A5D60, 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
{285} normal block at 0x00000288680A67B0, 16 bytes long.
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{283} normal block at 0x00000288680A64E0, 16 bytes long.
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{282} normal block at 0x00000288680A5F40, 16 bytes long.
Data: <0ô h > 30 F4 08 68 88 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000288680A6260, 16 bytes long.
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{280} normal block at 0x00000288680A5F90, 16 bytes long.
Data: <àó h > E0 F3 08 68 88 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000288680A5CC0, 16 bytes long.
Data: <¸ó h > B8 F3 08 68 88 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000288680A1990, 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 0x00000288680A6170, 16 bytes long.
Data: < ó h > 90 F3 08 68 88 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002886808F390, 320 bytes long.
Data: <pa h h > 70 61 0A 68 88 02 00 00 90 19 0A 68 88 02 00 00
{275} normal block at 0x00000288680A5D10, 16 bytes long.
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{274} normal block at 0x00000288680A6210, 16 bytes long.
Data: < l h > 18 6C 0A 68 88 02 00 00 00 00 00 00 00 00 00 00
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Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000288680A5C70, 16 bytes long.
Data: <ðk h > F0 6B 0A 68 88 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000288680A1150, 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 0x00000288680A5B80, 16 bytes long.
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{269} normal block at 0x00000288680A5E50, 16 bytes long.
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{267} normal block at 0x00000288680A6300, 16 bytes long.
Data: <Àj h > C0 6A 0A 68 88 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000288680A6760, 16 bytes long.
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{263} normal block at 0x00000288680A6710, 16 bytes long.
Data: < S h > 00 53 0A 68 88 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000288680A5300, 40 bytes long.
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{261} normal block at 0x00000288680A5B30, 16 bytes long.
Data: <Pj h > 50 6A 0A 68 88 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000288680A5FE0, 16 bytes long.
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{259} normal block at 0x00000288680A1810, 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 0x00000288680A6670, 16 bytes long.
Data: < j h > 00 6A 0A 68 88 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000288680A6A00, 992 bytes long.
Data: <pf h h > 70 66 0A 68 88 02 00 00 10 18 0A 68 88 02 00 00
{93} normal block at 0x00000288680A1E10, 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 0x000002886809D6A0, 16 bytes long.
Data: <°á h > B0 E1 08 68 88 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002886808E1B0, 40 bytes long.
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{70} normal block at 0x000002886809E1E0, 16 bytes long.
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Data: <@é¶Ó÷ > 40 E9 B6 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002886809DE20, 16 bytes long.
Data: <øW³Ó÷ > F8 57 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002886809D830, 16 bytes long.
Data: <ØW³Ó÷ > D8 57 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002886809D600, 16 bytes long.
Data: <P ³Ó÷ > 50 04 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002886809D510, 16 bytes long.
Data: <0 ³Ó÷ > 30 04 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002886809E050, 16 bytes long.
Data: <à ³Ó÷ > E0 02 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002886809D6F0, 16 bytes long.
Data: < ³Ó÷ > 10 04 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002886809D9C0, 16 bytes long.
Data: <p ³Ó÷ > 70 04 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002886809DD30, 16 bytes long.
Data: < À±Ó÷ > 18 C0 B1 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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