Task 38643862
| Name | shp2_A20_A10_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3780_3 |
| Workunit | 31589698 |
| Created | 7 May 2026, 21:39:25 UTC |
| Sent | 7 May 2026, 21:39:28 UTC |
| Report deadline | 12 May 2026, 21:39:28 UTC |
| Received | 7 May 2026, 23:17:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618582 |
| Run time | 1 hours 4 min 21 sec |
| CPU time | 1 hours 3 min |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 975.33 MB |
| Peak swap size | 13.91 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:12:33 (6876): wrapper (7.9.26016): starting
15:12:33 (6876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
15:12:36 (6876): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:12:36 (6876): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
16:16:04 (6876): C:/Windows/system32/cmd.exe exited; CPU time 3780.765625
16:16:04 (6876): app exit status: 0x16
16:16:04 (6876): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 48133467 bytes.
Dumping objects ->
{3835322} normal block at 0x0000020AB999CF90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835311} normal block at 0x0000020AB999C890, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x0000020AB999C820, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835289} normal block at 0x0000020AB7BC4C60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x0000020AB7BC4B80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835247} normal block at 0x0000020AB99E6740, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x0000020AB99108F0, 155 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) : {3835233} normal block at 0x0000020AB7BBB4D0, 8 bytes long.
Data: < ¸ > 00 00 0F B8 0A 02 00 00
{3834585} normal block at 0x0000020AB99103B0, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x0000020AB7BBB480, 8 bytes long.
Data: <°ã ¹ > B0 E3 8F B9 0A 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020AB7BC0C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020AB7BB6AA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000020AB7BC5850, 16 bytes long.
Data: < f¼· > 88 66 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020AB7BC57B0, 16 bytes long.
Data: <`f¼· > 60 66 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020AB7BC06A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000020AB7BC5DF0, 16 bytes long.
Data: <8f¼· > 38 66 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020AB7BC5DA0, 16 bytes long.
Data: < f¼· > 10 66 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020AB7BC5990, 16 bytes long.
Data: <èe¼· > E8 65 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020AB7BC5CB0, 16 bytes long.
Data: <Àe¼· > C0 65 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020AB7BC4950, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000020AB7BC53F0, 16 bytes long.
Data: <8 > 38 EE BA B7 0A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020AB7BBFBC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000020AB7BC5A30, 16 bytes long.
Data: <  > 10 EE BA B7 0A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020AB7BC5710, 16 bytes long.
Data: <èíº· > E8 ED BA B7 0A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020AB7BC6020, 16 bytes long.
Data: <Àíº· > C0 ED BA B7 0A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020AB7BC5800, 16 bytes long.
Data: < íº· > 98 ED BA B7 0A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020AB7BC6250, 16 bytes long.
Data: <píº· > 70 ED BA B7 0A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020AB7BC5490, 16 bytes long.
Data: <Híº· > 48 ED BA B7 0A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020AB7BC01C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000020AB7BC5AD0, 16 bytes long.
Data: < íº· > 20 ED BA B7 0A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020AB7BAED20, 320 bytes long.
Data: <ÐZ¼· À ¼· > D0 5A BC B7 0A 02 00 00 C0 01 BC B7 0A 02 00 00
{276} normal block at 0x0000020AB7BC5940, 16 bytes long.
Data: < e¼· > A0 65 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020AB7BC54E0, 16 bytes long.
Data: <xe¼· > 78 65 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020AB7BC0100, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000020AB7BC5440, 16 bytes long.
Data: <Pe¼· > 50 65 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020AB7BBF8C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000020AB7BC5670, 16 bytes long.
Data: < d¼· > 98 64 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020AB7BC56C0, 16 bytes long.
Data: <pd¼· > 70 64 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020AB7BC53A0, 16 bytes long.
Data: <Hd¼· > 48 64 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020AB7BC5620, 16 bytes long.
Data: < d¼· > 20 64 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020AB7BC55D0, 16 bytes long.
Data: <øc¼· > F8 63 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020AB7BC5BC0, 16 bytes long.
Data: <Ðc¼· > D0 63 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020AB7BC5B70, 16 bytes long.
Data: <°M¼· > B0 4D BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020AB7BC4DB0, 40 bytes long.
Data: <p[¼· @gž¹ > 70 5B BC B7 0A 02 00 00 40 67 9E B9 0A 02 00 00
{262} normal block at 0x0000020AB7BC5D50, 16 bytes long.
Data: <°c¼· > B0 63 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020AB7BC5D00, 16 bytes long.
Data: < c¼· > 88 63 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020AB7BBFC80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000020AB7BC6160, 16 bytes long.
Data: <`c¼· > 60 63 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020AB7BC6360, 992 bytes long.
Data: <`a¼· ü»· > 60 61 BC B7 0A 02 00 00 80 FC BB B7 0A 02 00 00
{94} normal block at 0x0000020AB7BBFFE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000020AB7BBB020, 16 bytes long.
Data: <pH¼· > 70 48 BC B7 0A 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000020AB7BC4870, 40 bytes long.
Data: < °»· àÿ»· > 20 B0 BB B7 0A 02 00 00 E0 FF BB B7 0A 02 00 00
{71} normal block at 0x0000020AB7BBA8F0, 16 bytes long.
Data: < êí¶÷ > 80 EA ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020AB7BBA8A0, 16 bytes long.
Data: <@éí¶÷ > 40 E9 ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020AB7BBA850, 16 bytes long.
Data: <øWê¶÷ > F8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020AB7BBA9E0, 16 bytes long.
Data: <ØWê¶÷ > D8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020AB7BBAFD0, 16 bytes long.
Data: <P ê¶÷ > 50 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020AB7BBB110, 16 bytes long.
Data: <0 ê¶÷ > 30 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020AB7BBB2A0, 16 bytes long.
Data: <à ê¶÷ > E0 02 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020AB7BBB390, 16 bytes long.
Data: < ê¶÷ > 10 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020AB7BBAE40, 16 bytes long.
Data: <p ê¶÷ > 70 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020AB7BBB0C0, 16 bytes long.
Data: < Àè¶÷ > 18 C0 E8 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra