Task 38642068
| Name | tnks2_A18_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1731_3 |
| Workunit | 31585290 |
| Created | 4 May 2026, 15:04:24 UTC |
| Sent | 4 May 2026, 15:04:34 UTC |
| Report deadline | 9 May 2026, 15:04:34 UTC |
| Received | 4 May 2026, 15:24:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638259 |
| Run time | 8 min 27 sec |
| CPU time | 5 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,070.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 472.14 MB |
| Peak swap size | 3.55 GB |
| Peak disk usage | 2.77 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:15:54 (19652): wrapper (7.9.26016): starting
10:15:54 (19652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
10:15:55 (19652): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:15:55 (19652): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
10:22:50 (19652): C:/Windows/system32/cmd.exe exited; CPU time 347.890625
10:22:50 (19652): app exit status: 0x16
10:22:50 (19652): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 6157477 bytes.
Dumping objects ->
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{3835262} normal block at 0x00000244F0A6AEA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835251} normal block at 0x00000244F0A44B40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835240} normal block at 0x00000244F0A44A60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x00000244F0A44980, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835198} normal block at 0x00000244F2785A40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835187} normal block at 0x00000244F279E5B0, 102 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) : {3835184} normal block at 0x00000244F0A3F070, 8 bytes long.
Data: < ìðD > 00 00 EC F0 44 02 00 00
{3834563} normal block at 0x00000244F279EDF0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x00000244F0A3EB70, 8 bytes long.
Data: <°ã\òD > B0 E3 5C F2 44 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000244F0A40BE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000244F0A36700, 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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{291} normal block at 0x00000244F0A40510, 32 bytes long.
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{290} normal block at 0x00000244F0A45460, 16 bytes long.
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{289} normal block at 0x00000244F0A45D20, 16 bytes long.
Data: <0f¤ðD > 30 66 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
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Data: < f¤ðD > 08 66 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000244F0A46090, 16 bytes long.
Data: <àe¤ðD > E0 65 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000244F0A446E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000244F0A45FF0, 16 bytes long.
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{284} normal block at 0x00000244F0A3FE50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000244F0A461D0, 16 bytes long.
Data: < £ðD > 20 90 A3 F0 44 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000244F0A45640, 16 bytes long.
Data: <ø £ðD > F8 8F A3 F0 44 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000244F0A45F50, 16 bytes long.
Data: <Ð £ðD > D0 8F A3 F0 44 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000244F0A45DC0, 16 bytes long.
Data: <¨ £ðD > A8 8F A3 F0 44 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000244F0A454B0, 16 bytes long.
Data: < £ðD > 80 8F A3 F0 44 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000244F0A453C0, 16 bytes long.
Data: <X £ðD > 58 8F A3 F0 44 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000244F0A3FB50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000244F0A45FA0, 16 bytes long.
Data: <0 £ðD > 30 8F A3 F0 44 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000244F0A38F30, 320 bytes long.
Data: < _¤ðD Pû£ðD > A0 5F A4 F0 44 02 00 00 50 FB A3 F0 44 02 00 00
{273} normal block at 0x00000244F0A45D70, 16 bytes long.
Data: <Àe¤ðD > C0 65 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000244F0A457D0, 16 bytes long.
Data: < e¤ðD > 98 65 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000244F0A3F8B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000244F0A45910, 16 bytes long.
Data: <pe¤ðD > 70 65 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000244F0A3F850, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000244F0A455F0, 16 bytes long.
Data: <¸d¤ðD > B8 64 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000244F0A45780, 16 bytes long.
Data: < d¤ðD > 90 64 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000244F0A45EB0, 16 bytes long.
Data: <hd¤ðD > 68 64 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000244F0A46040, 16 bytes long.
Data: <@d¤ðD > 40 64 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000244F0A45CD0, 16 bytes long.
Data: < d¤ðD > 18 64 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000244F0A45BE0, 16 bytes long.
Data: <ðc¤ðD > F0 63 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000244F0A45A00, 16 bytes long.
Data: < L¤ðD > 90 4C A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000244F0A44C90, 40 bytes long.
Data: < Z¤ðD @ZxòD > 00 5A A4 F0 44 02 00 00 40 5A 78 F2 44 02 00 00
{259} normal block at 0x00000244F0A45690, 16 bytes long.
Data: <Ðc¤ðD > D0 63 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000244F0A459B0, 16 bytes long.
Data: <¨c¤ðD > A8 63 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000244F0A40030, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000244F0A45410, 16 bytes long.
Data: < c¤ðD > 80 63 A4 F0 44 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000244F0A46380, 992 bytes long.
Data: < T¤ðD 0 ¤ðD > 10 54 A4 F0 44 02 00 00 30 00 A4 F0 44 02 00 00
{91} normal block at 0x00000244F0A3FD30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000244F0A3E8A0, 16 bytes long.
Data: < ä¢ðD > 80 E4 A2 F0 44 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000244F0A2E480, 40 bytes long.
Data: < è£ðD 0ý£ðD > A0 E8 A3 F0 44 02 00 00 30 FD A3 F0 44 02 00 00
{68} normal block at 0x00000244F0A3F020, 16 bytes long.
Data: < ê Ôö > 80 EA 02 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000244F0A3EFD0, 16 bytes long.
Data: <@é Ôö > 40 E9 02 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000244F0A3F520, 16 bytes long.
Data: <øWÿÓö > F8 57 FF D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000244F0A3EEE0, 16 bytes long.
Data: <ØWÿÓö > D8 57 FF D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000244F0A3F5C0, 16 bytes long.
Data: <P ÿÓö > 50 04 FF D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000244F0A3F430, 16 bytes long.
Data: <0 ÿÓö > 30 04 FF D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000244F0A3EAD0, 16 bytes long.
Data: <à ÿÓö > E0 02 FF D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000244F0A3F2F0, 16 bytes long.
Data: < ÿÓö > 10 04 FF D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000244F0A3E8F0, 16 bytes long.
Data: <p ÿÓö > 70 04 FF D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000244F0A3E990, 16 bytes long.
Data: < ÀýÓö > 18 C0 FD D3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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