Task 38630159
| Name | cdk8_A05_A26_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND2394_0 |
| Workunit | 31579495 |
| Created | 25 Apr 2026, 10:55:11 UTC |
| Sent | 25 Apr 2026, 10:55:16 UTC |
| Report deadline | 30 Apr 2026, 10:55:16 UTC |
| Received | 28 Apr 2026, 16:58:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618086 |
| Run time | 18 hours 17 min 12 sec |
| CPU time | 12 hours 11 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,340.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 971.87 MB |
| Peak swap size | 8.83 GB |
| Peak disk usage | 3.26 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>
15:09:19 (32336): wrapper (7.9.26016): starting
15:09:19 (32336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A26_0.pdb
QB_A05_A26_0.xml
QB_A05_A26.inpcrd
QB_A05_A26_input.yaml
QB_A05_A26.pdb
QB_A05_A26.prmtop
QB_A05_A26_sys.xml
run.bat
run.sh
15:09:24 (32336): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:09:24 (32336): 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
09:56:03 (32336): C:/Windows/system32/cmd.exe exited; CPU time 43917.671875
09:56:03 (32336): app exit status: 0x16
09:56:03 (32336): 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: 1026366275 bytes.
Dumping objects ->
{3835456} normal block at 0x000001E6BD9D6E80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835445} normal block at 0x000001E6BD9D6E10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835434} normal block at 0x000001E6BD9D7040, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835423} normal block at 0x000001E6BD9D6D30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835412} normal block at 0x000001E6BD9D72E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835381} normal block at 0x000001E6BF75C850, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835370} normal block at 0x000001E6BF771420, 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) : {3835367} normal block at 0x000001E6BD9D11F0, 8 bytes long.
Data: < ‡¿æ > 00 00 87 BF E6 01 00 00
{3834652} normal block at 0x000001E6BF771160, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001E6BD9D1290, 8 bytes long.
Data: <0窽æ > 30 E7 AA BD E6 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E6BD9D32E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E6BD9BED10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001E6BD9D7D00, 16 bytes long.
Data: <؆ ½æ > D8 86 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E6BD9D7AD0, 16 bytes long.
Data: <°† ½æ > B0 86 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E6BD9CF5B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001E6BD9D81B0, 16 bytes long.
Data: < † ½æ > 88 86 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E6BD9D7E40, 16 bytes long.
Data: <`† ½æ > 60 86 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E6BD9D7670, 16 bytes long.
Data: <8† ½æ > 38 86 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E6BD9D7EE0, 16 bytes long.
Data: < † ½æ > 10 86 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E6BD9D7120, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001E6BD9D7440, 16 bytes long.
Data: <H ½æ > 48 0E 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E6BD9D0150, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001E6BD9D7850, 16 bytes long.
Data: < ½æ > 20 0E 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E6BD9D8340, 16 bytes long.
Data: <ø ½æ > F8 0D 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E6BD9D7580, 16 bytes long.
Data: <Ð ½æ > D0 0D 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E6BD9D8160, 16 bytes long.
Data: <¨ ½æ > A8 0D 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E6BD9D7BC0, 16 bytes long.
Data: < ½æ > 80 0D 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E6BD9D80C0, 16 bytes long.
Data: <X ½æ > 58 0D 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E6BD9D02D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001E6BD9D75D0, 16 bytes long.
Data: <0 ½æ > 30 0D 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E6BD9D0D30, 320 bytes long.
Data: <Ðu ½æ Ð ½æ > D0 75 9D BD E6 01 00 00 D0 02 9D BD E6 01 00 00
{277} normal block at 0x000001E6BD9D8110, 16 bytes long.
Data: <ð… ½æ > F0 85 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E6BD9D77B0, 16 bytes long.
Data: <È… ½æ > C8 85 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E6BD9CFB50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001E6BD9D82F0, 16 bytes long.
Data: < … ½æ > A0 85 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E6BD9CFF10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001E6BD9D7C60, 16 bytes long.
Data: <è„ ½æ > E8 84 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E6BD9D7F30, 16 bytes long.
Data: <À„ ½æ > C0 84 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E6BD9D82A0, 16 bytes long.
Data: < „ ½æ > 98 84 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E6BD9D7800, 16 bytes long.
Data: <p„ ½æ > 70 84 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E6BD9D7710, 16 bytes long.
Data: <H„ ½æ > 48 84 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E6BD9D7530, 16 bytes long.
Data: < „ ½æ > 20 84 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E6BD9D7B70, 16 bytes long.
Data: <àk ½æ > E0 6B 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E6BD9D6BE0, 40 bytes long.
Data: <p{ ½æ PÈu¿æ > 70 7B 9D BD E6 01 00 00 50 C8 75 BF E6 01 00 00
{263} normal block at 0x000001E6BD9D7760, 16 bytes long.
Data: < „ ½æ > 00 84 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E6BD9D78A0, 16 bytes long.
Data: <؃ ½æ > D8 83 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E6BD9D0270, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001E6BD9D7E90, 16 bytes long.
Data: <°ƒ ½æ > B0 83 9D BD E6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E6BD9D83B0, 992 bytes long.
Data: < ~ ½æ p ½æ > 90 7E 9D BD E6 01 00 00 70 02 9D BD E6 01 00 00
{95} normal block at 0x000001E6BD9CF910, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001E6BD9D1600, 16 bytes long.
Data: <Ð㛽æ > D0 E3 9B BD E6 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001E6BD9BE3D0, 40 bytes long.
Data: < ½æ ùœ½æ > 00 16 9D BD E6 01 00 00 10 F9 9C BD E6 01 00 00
{72} normal block at 0x000001E6BD9D1AB0, 16 bytes long.
Data: < ê æ÷ > 80 EA 04 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E6BD9D1B50, 16 bytes long.
Data: <@é æ÷ > 40 E9 04 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E6BD9D10B0, 16 bytes long.
Data: <øW æ÷ > F8 57 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E6BD9D1380, 16 bytes long.
Data: <ØW æ÷ > D8 57 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E6BD9D1A10, 16 bytes long.
Data: <P æ÷ > 50 04 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E6BD9D1E20, 16 bytes long.
Data: <0 æ÷ > 30 04 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E6BD9D1920, 16 bytes long.
Data: <à æ÷ > E0 02 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E6BD9D1060, 16 bytes long.
Data: < æ÷ > 10 04 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E6BD9D18D0, 16 bytes long.
Data: <p æ÷ > 70 04 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E6BD9D14C0, 16 bytes long.
Data: < Àÿå÷ > 18 C0 FF E5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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