Task 38624853
| Name | cdk8_A07_A15_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND9780_0 |
| Workunit | 31575193 |
| Created | 23 Apr 2026, 8:39:52 UTC |
| Sent | 23 Apr 2026, 8:39:58 UTC |
| Report deadline | 28 Apr 2026, 8:39:58 UTC |
| Received | 23 Apr 2026, 8:44:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 593616 |
| Run time | 1 min 52 sec |
| CPU time | 32 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 | 881.29 MB |
| Peak swap size | 7.00 GB |
| Peak disk usage | 3.87 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>
17:41:16 (65784): wrapper (7.9.26016): starting
17:41:16 (65784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
17:41:18 (65784): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:41:18 (65784): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ‚́A“à•”ƒRƒ}ƒ“ƒh‚Ü‚½‚ÍŠO•”ƒRƒ}ƒ“ƒhA
‘€ì‰Â”\‚ȃvƒƒOƒ‰ƒ€‚Ü‚½‚̓oƒbƒ` ƒtƒ@ƒCƒ‹‚Æ‚µ‚Ä”FŽ¯‚³‚ê‚Ä‚¢‚Ü‚¹‚ñB
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
17:42:06 (65784): C:/Windows/system32/cmd.exe exited; CPU time 32.140625
17:42:06 (65784): app exit status: 0x16
17:42:06 (65784): 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: 904343 bytes.
Dumping objects ->
{3835325} normal block at 0x000002411F4E1330, 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 0x000002411F4E14F0, 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 0x000002411F4E0AE0, 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 0x000002411F4E0F40, 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 0x000002411F4E13A0, 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 0x000002411F5D4120, 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 0x000002411D76DC40, 8 bytes long.
Data: < ¦ A > 00 00 A6 1D 41 02 00 00
{3834073} normal block at 0x000002411D76E3C0, 8 bytes long.
Data: < Ýu A > 90 DD 75 1D 41 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002411D761320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002411D762D80, 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 0x000002411D776FA0, 16 bytes long.
Data: <¸uw A > B8 75 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002411D776550, 16 bytes long.
Data: < uw A > 90 75 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002411D770CE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000002411D776870, 16 bytes long.
Data: <huw A > 68 75 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002411D776D20, 16 bytes long.
Data: <@uw A > 40 75 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002411D7765F0, 16 bytes long.
Data: < uw A > 18 75 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002411D776F50, 16 bytes long.
Data: < tw A > F0 74 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002411D772290, 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 0x000002411D776F00, 16 bytes long.
Data: <( v A > 28 0E 76 1D 41 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002411D7702C0, 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 0x000002411D776AA0, 16 bytes long.
Data: < v A > 00 0E 76 1D 41 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002411D776AF0, 16 bytes long.
Data: <Ø v A > D8 0D 76 1D 41 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002411D777220, 16 bytes long.
Data: <° v A > B0 0D 76 1D 41 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002411D777040, 16 bytes long.
Data: < v A > 88 0D 76 1D 41 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002411D776960, 16 bytes long.
Data: <` v A > 60 0D 76 1D 41 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002411D776E10, 16 bytes long.
Data: <8 v A > 38 0D 76 1D 41 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002411D770F80, 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 0x000002411D776410, 16 bytes long.
Data: < v A > 10 0D 76 1D 41 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002411D760D10, 320 bytes long.
Data: < dw A w A > 10 64 77 1D 41 02 00 00 80 0F 77 1D 41 02 00 00
{280} normal block at 0x000002411D776910, 16 bytes long.
Data: <Ðtw A > D0 74 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002411D777130, 16 bytes long.
Data: <¨tw A > A8 74 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002411D770E60, 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 0x000002411D776CD0, 16 bytes long.
Data: < tw A > 80 74 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002411D7701A0, 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 0x000002411D7763C0, 16 bytes long.
Data: <Èsw A > C8 73 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002411D776DC0, 16 bytes long.
Data: < sw A > A0 73 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002411D776A50, 16 bytes long.
Data: <xsw A > 78 73 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002411D776320, 16 bytes long.
Data: <Psw A > 50 73 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002411D776D70, 16 bytes long.
Data: <(sw A > 28 73 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002411D776370, 16 bytes long.
Data: < sw A > 00 73 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002411D776EB0, 16 bytes long.
Data: <0%w A > 30 25 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002411D772530, 40 bytes long.
Data: <°nw A A] A > B0 6E 77 1D 41 02 00 00 20 41 5D 1F 41 02 00 00
{266} normal block at 0x000002411D776A00, 16 bytes long.
Data: < rw A > E0 72 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002411D777090, 16 bytes long.
Data: <¸rw A > B8 72 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002411D770560, 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 0x000002411D7768C0, 16 bytes long.
Data: < rw A > 90 72 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002411D777290, 992 bytes long.
Data: <Àhw A ` w A > C0 68 77 1D 41 02 00 00 60 05 77 1D 41 02 00 00
{98} normal block at 0x000002411D770C20, 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 0x000002411D76E870, 16 bytes long.
Data: < "w A > 20 22 77 1D 41 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000002411D772220, 40 bytes long.
Data: <p v A w A > 70 E8 76 1D 41 02 00 00 20 0C 77 1D 41 02 00 00
{73} normal block at 0x000002411D76E0F0, 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 0x000002411D76E7D0, 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 0x000002411D76DB00, 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 0x000002411D76E910, 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 0x000002411D76E4B0, 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 0x000002411D76E000, 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 0x000002411D76E780, 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 0x000002411D76E500, 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 0x000002411D76DBF0, 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 0x000002411D76DDD0, 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>
]]>
©2026 Universitat Pompeu Fabra