Task 38619188
| Name | tnks2_A27_A01_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND5612_1 |
| Workunit | 31559372 |
| Created | 18 Apr 2026, 19:31:56 UTC |
| Sent | 18 Apr 2026, 19:32:04 UTC |
| Report deadline | 23 Apr 2026, 19:32:04 UTC |
| Received | 18 Apr 2026, 23:18:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 593616 |
| Run time | 2 hours 4 min 52 sec |
| CPU time | 2 hours 4 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,505.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 536.27 MB |
| Peak swap size | 6.64 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
���̃I�y���[�e�B���O �V�X�e���ł� (null) �͎��s����܂���B
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:12:57 (33092): wrapper (7.9.26016): starting
06:12:57 (33092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A01_0.pdb
QB_A27_A01_0.xml
QB_A27_A01.inpcrd
QB_A27_A01_input.yaml
QB_A27_A01.pdb
QB_A27_A01.prmtop
QB_A27_A01_sys.xml
run.bat
run.sh
06:12:58 (33092): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:12:58 (33092): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
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WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
08:16:48 (33092): C:/Windows/system32/cmd.exe exited; CPU time 7480.812500
08:16:48 (33092): app exit status: 0x16
08:16:48 (33092): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 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: 113238549 bytes.
Dumping objects ->
{3835325} normal block at 0x0000020D59B70AE0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835314} normal block at 0x0000020D59B713A0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x0000020D59B716B0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835292} normal block at 0x0000020D59B71100, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x0000020D59B70A00, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835250} normal block at 0x0000020D59C67D20, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x0000020D57CADE70, 8 bytes long.
Data: < X > 00 00 12 58 0D 02 00 00
{3834073} normal block at 0x0000020D57CADD30, 8 bytes long.
Data: < ÝÉW > 90 DD C9 57 0D 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000020D57CA10A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000020D57CA2240, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x0000020D57CB71D0, 16 bytes long.
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{298} normal block at 0x0000020D57CB10A0, 32 bytes long.
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{296} normal block at 0x0000020D57CB70E0, 16 bytes long.
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{295} normal block at 0x0000020D57CB6CD0, 16 bytes long.
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{294} normal block at 0x0000020D57CB67D0, 16 bytes long.
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{293} normal block at 0x0000020D57CB20D0, 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 0x0000020D57CB6D70, 16 bytes long.
Data: <( ÊW > 28 0E CA 57 0D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020D57CB08C0, 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 0x0000020D57CB6FA0, 16 bytes long.
Data: < ÊW > 00 0E CA 57 0D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020D57CB6AA0, 16 bytes long.
Data: <Ø ÊW > D8 0D CA 57 0D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020D57CB6370, 16 bytes long.
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{286} normal block at 0x0000020D57CB7180, 16 bytes long.
Data: < ÊW > 88 0D CA 57 0D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020D57CB6780, 16 bytes long.
Data: <` ÊW > 60 0D CA 57 0D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020D57CB69B0, 16 bytes long.
Data: <8 ÊW > 38 0D CA 57 0D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020D57CB0F80, 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 0x0000020D57CB65F0, 16 bytes long.
Data: < ÊW > 10 0D CA 57 0D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020D57CA0D10, 320 bytes long.
Data: < eËW ËW > F0 65 CB 57 0D 02 00 00 80 0F CB 57 0D 02 00 00
{280} normal block at 0x0000020D57CB6BE0, 16 bytes long.
Data: <ÐtËW > D0 74 CB 57 0D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020D57CB6320, 16 bytes long.
Data: <¨tËW > A8 74 CB 57 0D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020D57CB0A40, 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 0x0000020D57CB6910, 16 bytes long.
Data: < tËW > 80 74 CB 57 0D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020D57CB0260, 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 0x0000020D57CB6730, 16 bytes long.
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{274} normal block at 0x0000020D57CB6C30, 16 bytes long.
Data: < sËW > A0 73 CB 57 0D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020D57CB6500, 16 bytes long.
Data: <xsËW > 78 73 CB 57 0D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020D57CB6A00, 16 bytes long.
Data: <PsËW > 50 73 CB 57 0D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020D57CB7130, 16 bytes long.
Data: <(sËW > 28 73 CB 57 0D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020D57CB6FF0, 16 bytes long.
Data: < sËW > 00 73 CB 57 0D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020D57CB6F50, 16 bytes long.
Data: < &ËW > F0 26 CB 57 0D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020D57CB26F0, 40 bytes long.
Data: <PoËW }ÆY > 50 6F CB 57 0D 02 00 00 20 7D C6 59 0D 02 00 00
{266} normal block at 0x0000020D57CB6960, 16 bytes long.
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{265} normal block at 0x0000020D57CB6B90, 16 bytes long.
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{264} normal block at 0x0000020D57CB0980, 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 0x0000020D57CB6B40, 16 bytes long.
Data: < rËW > 90 72 CB 57 0D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020D57CB7290, 992 bytes long.
Data: <@kËW ËW > 40 6B CB 57 0D 02 00 00 80 09 CB 57 0D 02 00 00
{98} normal block at 0x0000020D57CB0DA0, 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 0x0000020D57CAE9B0, 16 bytes long.
Data: < &ËW > 80 26 CB 57 0D 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000020D57CB2680, 40 bytes long.
Data: <° ÊW ËW > B0 E9 CA 57 0D 02 00 00 A0 0D CB 57 0D 02 00 00
{73} normal block at 0x0000020D57CADF10, 16 bytes long.
Data: < j > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000020D57CAE050, 16 bytes long.
Data: <@ j > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020D57CADC40, 16 bytes long.
Data: < W j > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020D57CADBF0, 16 bytes long.
Data: <ØW j > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020D57CAE730, 16 bytes long.
Data: <P j > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020D57CAE6E0, 16 bytes long.
Data: <0 j > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020D57CADBA0, 16 bytes long.
Data: < j > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020D57CADEC0, 16 bytes long.
Data: < j > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020D57CADD80, 16 bytes long.
Data: <p j > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020D57CAE550, 16 bytes long.
Data: < À j > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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