Task 38642060
| Name | tnks2_A02_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1480_4 |
| Workunit | 31585198 |
| Created | 4 May 2026, 14:18:58 UTC |
| Sent | 4 May 2026, 14:19:05 UTC |
| Report deadline | 9 May 2026, 14:19:05 UTC |
| Received | 4 May 2026, 14:23:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621335 |
| Run time | 2 min 45 sec |
| CPU time | 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,981.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 555.34 MB |
| Peak swap size | 6.63 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run ��p�.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:21:11 (39356): wrapper (7.9.26016): starting
00:21:11 (39356): 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
00:21:12 (39356): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:21:12 (39356): 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
00:21:59 (39356): C:/Windows/system32/cmd.exe exited; CPU time 26.343750
00:21:59 (39356): app exit status: 0x16
00:21:59 (39356): called boinc_finish(195)
0 bytes in 0 Free Blocks.
766 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: 1260687 bytes.
Dumping objects ->
{3835730} normal block at 0x0000021440A41560, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835719} normal block at 0x0000021440A40B50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835708} normal block at 0x0000021440A40AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835697} normal block at 0x0000021440A41250, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835686} normal block at 0x0000021440A414F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835655} normal block at 0x0000021440AF8880, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835644} normal block at 0x000002143EE3EBE0, 255 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) : {3835641} normal block at 0x000002143EE51710, 8 bytes long.
Data: < #? > 00 00 23 3F 14 02 00 00
{3834822} normal block at 0x000002143EE3E960, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833975} normal block at 0x000002143EE51350, 8 bytes long.
Data: < ë¤@ > 80 EB A4 40 14 02 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000002143EE3EAA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000002143EE3A7C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x000002143EE50F90, 16 bytes long.
Data: < Þä> > 88 DE E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000002143EE515D0, 16 bytes long.
Data: <`Þä> > 60 DE E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002143EE4B420, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x000002143EE514E0, 16 bytes long.
Data: <8Þä> > 38 DE E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002143EE50EF0, 16 bytes long.
Data: < Þä> > 10 DE E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002143EE51210, 16 bytes long.
Data: <èÝä> > E8 DD E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002143EE51620, 16 bytes long.
Data: <ÀÝä> > C0 DD E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002143EE4E600, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x000002143EE51C60, 16 bytes long.
Data: <X‹ã> > 58 8B E3 3E 14 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002143EE4B9C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x000002143EE50E50, 16 bytes long.
Data: <0‹ã> > 30 8B E3 3E 14 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002143EE51D00, 16 bytes long.
Data: < ‹ã> > 08 8B E3 3E 14 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002143EE51BC0, 16 bytes long.
Data: <àŠã> > E0 8A E3 3E 14 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002143EE517B0, 16 bytes long.
Data: <¸Šã> > B8 8A E3 3E 14 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002143EE51850, 16 bytes long.
Data: < Šã> > 90 8A E3 3E 14 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002143EE511C0, 16 bytes long.
Data: <hŠã> > 68 8A E3 3E 14 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002143EE4ACA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x000002143EE51030, 16 bytes long.
Data: <@Šã> > 40 8A E3 3E 14 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002143EE38A40, 320 bytes long.
Data: <0 å>  ¬ä> > 30 10 E5 3E 14 02 00 00 A0 AC E4 3E 14 02 00 00
{283} normal block at 0x000002143EE51B20, 16 bytes long.
Data: < Ýä> > A0 DD E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002143EE51580, 16 bytes long.
Data: <xÝä> > 78 DD E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002143EE4B360, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x000002143EE51C10, 16 bytes long.
Data: <PÝä> > 50 DD E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002143EE4B600, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x000002143EE51D50, 16 bytes long.
Data: < Üä> > 98 DC E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002143EE51A30, 16 bytes long.
Data: <pÜä> > 70 DC E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002143EE51530, 16 bytes long.
Data: <HÜä> > 48 DC E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002143EE51490, 16 bytes long.
Data: < Üä> > 20 DC E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002143EE51800, 16 bytes long.
Data: <øÛä> > F8 DB E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002143EE51670, 16 bytes long.
Data: <ÐÛä> > D0 DB E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002143EE51940, 16 bytes long.
Data: <Àçä> > C0 E7 E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002143EE4E7C0, 40 bytes long.
Data: <@ å> ¯@ > 40 19 E5 3E 14 02 00 00 80 88 AF 40 14 02 00 00
{269} normal block at 0x000002143EE51440, 16 bytes long.
Data: <°Ûä> > B0 DB E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002143EE51260, 16 bytes long.
Data: < Ûä> > 88 DB E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002143EE4B4E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x000002143EE51170, 16 bytes long.
Data: <`Ûä> > 60 DB E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002143EE4DB60, 992 bytes long.
Data: <p å> à´ä> > 70 11 E5 3E 14 02 00 00 E0 B4 E4 3E 14 02 00 00
{101} normal block at 0x000002143EE4AD00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x000002143EE3C740, 16 bytes long.
Data: < åä> > 90 E5 E4 3E 14 02 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000002143EE4E590, 40 bytes long.
Data: <@Çã> ­ä> > 40 C7 E3 3E 14 02 00 00 00 AD E4 3E 14 02 00 00
{78} normal block at 0x000002143EE3C6A0, 16 bytes long.
Data: < ê ï÷ > 80 EA 20 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000002143EE3C790, 16 bytes long.
Data: <@é ï÷ > 40 E9 20 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002143EE3D370, 16 bytes long.
Data: <øW ï÷ > F8 57 1D EF F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002143EE3C650, 16 bytes long.
Data: <ØW ï÷ > D8 57 1D EF F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002143EE3CF60, 16 bytes long.
Data: <P ï÷ > 50 04 1D EF F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002143EE3D320, 16 bytes long.
Data: <0 ï÷ > 30 04 1D EF F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002143EE3CD80, 16 bytes long.
Data: <à ï÷ > E0 02 1D EF F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002143EE3D280, 16 bytes long.
Data: < ï÷ > 10 04 1D EF F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002143EE3D3C0, 16 bytes long.
Data: <p ï÷ > 70 04 1D EF F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002143EE3CD30, 16 bytes long.
Data: < À ï÷ > 18 C0 1B EF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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