Task 38643930
| Name | shp2_A18_A04_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5004_2 |
| Workunit | 31589681 |
| Created | 7 May 2026, 23:15:49 UTC |
| Sent | 7 May 2026, 23:16:02 UTC |
| Report deadline | 12 May 2026, 23:16:02 UTC |
| Received | 7 May 2026, 23:30:19 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648535 |
| Run time | 12 min 31 sec |
| CPU time | 12 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,245.81 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 766.31 MB |
| Peak swap size | 10.16 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:16:51 (7332): wrapper (7.9.26016): starting
01:16:51 (7332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
01:16:53 (7332): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:16:53 (7332): 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
01:28:35 (7332): C:/Windows/system32/cmd.exe exited; CPU time 746.781250
01:28:35 (7332): app exit status: 0x16
01:28:35 (7332): 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: 13898803 bytes.
Dumping objects ->
{3835234} normal block at 0x0000022DC1B185D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x0000022DC1B19130, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x0000022DC1B183A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835201} normal block at 0x0000022DC1B18B80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835190} normal block at 0x0000022DC1B18560, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835159} normal block at 0x0000022DC1A7D110, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835146} normal block at 0x0000022DBFE68100, 8 bytes long.
Data: < á¿- > 00 00 E1 BF 2D 02 00 00
{3833949} normal block at 0x0000022DBFE68E20, 8 bytes long.
Data: <Àêô¿- > C0 EA F4 BF 2D 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000022DBFE72260, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022DBFE5B180, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000022DBFE73610, 16 bytes long.
Data: <hSç¿- > 68 53 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022DBFE73F70, 16 bytes long.
Data: <@Sç¿- > 40 53 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022DBFE6EFC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000022DBFE73E30, 16 bytes long.
Data: < Sç¿- > 18 53 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022DBFE73DE0, 16 bytes long.
Data: <ðRç¿- > F0 52 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022DBFE737A0, 16 bytes long.
Data: <ÈRç¿- > C8 52 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022DBFE73FC0, 16 bytes long.
Data: < Rç¿- > A0 52 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022DBFE6CD50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000022DBFE73CF0, 16 bytes long.
Data: <(]å¿- > 28 5D E5 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022DBFE6EF00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000022DBFE73CA0, 16 bytes long.
Data: < ]å¿- > 00 5D E5 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022DBFE737F0, 16 bytes long.
Data: <Ø\å¿- > D8 5C E5 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022DBFE73660, 16 bytes long.
Data: <°\å¿- > B0 5C E5 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022DBFE73840, 16 bytes long.
Data: < \å¿- > 88 5C E5 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022DBFE73C00, 16 bytes long.
Data: <`\å¿- > 60 5C E5 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022DBFE73520, 16 bytes long.
Data: <8\å¿- > 38 5C E5 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022DBFE6F020, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000022DBFE732A0, 16 bytes long.
Data: < \å¿- > 10 5C E5 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022DBFE55C10, 320 bytes long.
Data: < 2ç¿- ðæ¿- > A0 32 E7 BF 2D 02 00 00 20 F0 E6 BF 2D 02 00 00
{270} normal block at 0x0000022DBFE733E0, 16 bytes long.
Data: < Rç¿- > 80 52 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022DBFE73AC0, 16 bytes long.
Data: <XRç¿- > 58 52 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022DBFE6EA20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000022DBFE73D90, 16 bytes long.
Data: <0Rç¿- > 30 52 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022DBFE6EF60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000022DBFE73070, 16 bytes long.
Data: <xQç¿- > 78 51 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022DBFE73A20, 16 bytes long.
Data: <PQç¿- > 50 51 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022DBFE73250, 16 bytes long.
Data: <(Qç¿- > 28 51 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022DBFE73F20, 16 bytes long.
Data: < Qç¿- > 00 51 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022DBFE735C0, 16 bytes long.
Data: <ØPç¿- > D8 50 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022DBFE73BB0, 16 bytes long.
Data: <°Pç¿- > B0 50 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022DBFE73200, 16 bytes long.
Data: < Ïæ¿- > 10 CF E6 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022DBFE6CF10, 40 bytes long.
Data: < 2ç¿- ѧÁ- > 00 32 E7 BF 2D 02 00 00 10 D1 A7 C1 2D 02 00 00
{256} normal block at 0x0000022DBFE736B0, 16 bytes long.
Data: < Pç¿- > 90 50 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000022DBFE73B60, 16 bytes long.
Data: <hPç¿- > 68 50 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000022DBFE6E840, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000022DBFE73D40, 16 bytes long.
Data: <@Pç¿- > 40 50 E7 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000022DBFE75040, 992 bytes long.
Data: <@=ç¿- @èæ¿- > 40 3D E7 BF 2D 02 00 00 40 E8 E6 BF 2D 02 00 00
{88} normal block at 0x0000022DBFE6EDE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000022DBFE68380, 16 bytes long.
Data: <0Îæ¿- > 30 CE E6 BF 2D 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000022DBFE6CE30, 40 bytes long.
Data: < ƒæ¿- àíæ¿- > 80 83 E6 BF 2D 02 00 00 E0 ED E6 BF 2D 02 00 00
{65} normal block at 0x0000022DBFE68EC0, 16 bytes long.
Data: < ê9 ÷ > 80 EA 39 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022DBFE681F0, 16 bytes long.
Data: <@é9 ÷ > 40 E9 39 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022DBFE68D30, 16 bytes long.
Data: <øW6 ÷ > F8 57 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022DBFE68150, 16 bytes long.
Data: <ØW6 ÷ > D8 57 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022DBFE68880, 16 bytes long.
Data: <P 6 ÷ > 50 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022DBFE68CE0, 16 bytes long.
Data: <0 6 ÷ > 30 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022DBFE68830, 16 bytes long.
Data: <à 6 ÷ > E0 02 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022DBFE681A0, 16 bytes long.
Data: < 6 ÷ > 10 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022DBFE67F70, 16 bytes long.
Data: <p 6 ÷ > 70 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000022DBFE68BF0, 16 bytes long.
Data: < À4 ÷ > 18 C0 34 16 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra