Task 38637383
| Name | tnks2_A02_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1480_1 |
| Workunit | 31585198 |
| Created | 29 Apr 2026, 15:30:19 UTC |
| Sent | 29 Apr 2026, 15:30:23 UTC |
| Report deadline | 4 May 2026, 15:30:23 UTC |
| Received | 29 Apr 2026, 15:38:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621628 |
| Run time | 2 min 2 sec |
| CPU time | 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 42,631.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 523.71 MB |
| Peak swap size | 9.70 GB |
| Peak disk usage | 3.33 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
���������� ������� �� ����� �������� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:36:21 (53596): wrapper (7.9.26016): starting
18:36:21 (53596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
18:36:22 (53596): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:36:22 (53596): 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 'E:\BOINC\slots\1\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 'E:\BOINC\slots\1\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 "E:\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\1\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
18:37:14 (53596): C:/Windows/system32/cmd.exe exited; CPU time 40.531250
18:37:14 (53596): app exit status: 0x16
18:37:14 (53596): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 1941547 bytes.
Dumping objects ->
{3835474} normal block at 0x000001FB1FDC0F40, 48 bytes long.
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{3835463} normal block at 0x000001FB1FF069B0, 32 bytes long.
Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835452} normal block at 0x000001FB1FF062F0, 32 bytes long.
Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835441} normal block at 0x000001FB1FF07010, 32 bytes long.
Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835430} normal block at 0x000001FB1FF06C50, 32 bytes long.
Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C
{3835399} normal block at 0x000001FB1FDC0D10, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835386} normal block at 0x000001FB1E1EEB30, 8 bytes long.
Data: < x û > 00 00 78 1E FB 01 00 00
{3833969} normal block at 0x000001FB1E1EE720, 8 bytes long.
Data: <0á û > 30 E1 1D 1E FB 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001FB1E1E1DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001FB1E1E2F10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{299} normal block at 0x000001FB1E1F7430, 16 bytes long.
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{298} normal block at 0x000001FB1E1F0430, 32 bytes long.
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Data: <(| û > 28 7C 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001FB1E1F6AD0, 16 bytes long.
Data: < | û > 00 7C 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FB1E1F74D0, 16 bytes long.
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{293} normal block at 0x000001FB1E1F1660, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001FB1E1F7390, 16 bytes long.
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{291} normal block at 0x000001FB1E1F0250, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001FB1E1F7750, 16 bytes long.
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{288} normal block at 0x000001FB1E1F72A0, 16 bytes long.
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{287} normal block at 0x000001FB1E1F6D50, 16 bytes long.
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{286} normal block at 0x000001FB1E1F7200, 16 bytes long.
Data: <èû û > E8 FB 1D 1E FB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FB1E1F69E0, 16 bytes long.
Data: <Àû û > C0 FB 1D 1E FB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FB1E1F6990, 16 bytes long.
Data: < û û > 98 FB 1D 1E FB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FB1E1F0370, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001FB1E1F73E0, 16 bytes long.
Data: <pû û > 70 FB 1D 1E FB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FB1E1DFB70, 320 bytes long.
Data: <às û p û > E0 73 1F 1E FB 01 00 00 70 03 1F 1E FB 01 00 00
{280} normal block at 0x000001FB1E1F7160, 16 bytes long.
Data: <{ û > 90 7B 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FB1E1F6B20, 16 bytes long.
Data: <h{ û > 68 7B 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FB1E1F0730, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001FB1E1F6C10, 16 bytes long.
Data: <@{ û > 40 7B 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FB1E1F0970, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001FB1E1F75C0, 16 bytes long.
Data: < z û > 88 7A 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FB1E1F6A30, 16 bytes long.
Data: <`z û > 60 7A 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FB1E1F77F0, 16 bytes long.
Data: <8z û > 38 7A 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FB1E1F7700, 16 bytes long.
Data: < z û > 10 7A 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FB1E1F7520, 16 bytes long.
Data: <èy û > E8 79 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FB1E1F6A80, 16 bytes long.
Data: <Ày û > C0 79 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FB1E1F7660, 16 bytes long.
Data: <à û > E0 12 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FB1E1F12E0, 40 bytes long.
Data: <`v û Ü û > 60 76 1F 1E FB 01 00 00 10 0D DC 1F FB 01 00 00
{266} normal block at 0x000001FB1E1F77A0, 16 bytes long.
Data: < y û > A0 79 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FB1E1F7480, 16 bytes long.
Data: <xy û > 78 79 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FB1E1F05B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001FB1E1F71B0, 16 bytes long.
Data: <Py û > 50 79 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FB1E1F7950, 992 bytes long.
Data: <°q û ° û > B0 71 1F 1E FB 01 00 00 B0 05 1F 1E FB 01 00 00
{98} normal block at 0x000001FB1E1F0670, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001FB1E1EE540, 16 bytes long.
Data: <° û > B0 17 1F 1E FB 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001FB1E1F17B0, 40 bytes long.
Data: <@å û p û > 40 E5 1E 1E FB 01 00 00 70 06 1F 1E FB 01 00 00
{75} normal block at 0x000001FB1E1EE900, 16 bytes long.
Data: <€êlý÷ > 80 EA 6C FD F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001FB1E1EE860, 16 bytes long.
Data: <@élý÷ > 40 E9 6C FD F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001FB1E1EE450, 16 bytes long.
Data: <øWiý÷ > F8 57 69 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001FB1E1EEC20, 16 bytes long.
Data: <ØWiý÷ > D8 57 69 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001FB1E1EE3B0, 16 bytes long.
Data: <P iý÷ > 50 04 69 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FB1E1EEDB0, 16 bytes long.
Data: <0 iý÷ > 30 04 69 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FB1E1EE7C0, 16 bytes long.
Data: <à iý÷ > E0 02 69 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FB1E1EEB80, 16 bytes long.
Data: < iý÷ > 10 04 69 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FB1E1EE1D0, 16 bytes long.
Data: <p iý÷ > 70 04 69 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FB1E1EEA90, 16 bytes long.
Data: < Àgý÷ > 18 C0 67 FD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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