Task 38643142
| Name | shp2_A24_A06_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6185_0 |
| Workunit | 31589754 |
| Created | 7 May 2026, 10:48:16 UTC |
| Sent | 7 May 2026, 10:48:26 UTC |
| Report deadline | 12 May 2026, 10:48:26 UTC |
| Received | 7 May 2026, 11:04:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642286 |
| Run time | 6 min 39 sec |
| CPU time | 5 min |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,884.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 743.36 MB |
| Peak swap size | 6.80 GB |
| Peak disk usage | 2.81 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>
05:57:10 (13512): wrapper (7.9.26016): starting
05:57:10 (13512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
05:57:13 (13512): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:57:13 (13512): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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
06:02:53 (13512): C:/Windows/system32/cmd.exe exited; CPU time 300.531250
06:02:53 (13512): app exit status: 0x16
06:02:53 (13512): 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: 5062233 bytes.
Dumping objects ->
{3835649} normal block at 0x000001A7911D0BE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835638} normal block at 0x000001A7911D08D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835627} normal block at 0x000001A7911D0B00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835616} normal block at 0x000001A7911D0860, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835605} normal block at 0x000001A7911D0EF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835574} normal block at 0x000001A792E78980, 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) : {3835561} normal block at 0x000001A7911CDD90, 8 bytes long.
Data: < gԤ > 00 00 67 91 A7 01 00 00
{3833955} normal block at 0x000001A7911CE790, 8 bytes long.
Data: <ÀÕ ‘§ > C0 D5 1B 91 A7 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A7911C1A00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A7911C3170, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001A7911D6AB0, 16 bytes long.
Data: <ør ‘§ > F8 72 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A7911D6F60, 16 bytes long.
Data: <Ðr ‘§ > D0 72 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A7911D1F00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001A7911D6E70, 16 bytes long.
Data: <¨r ‘§ > A8 72 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A7911D6100, 16 bytes long.
Data: < r Ԥ > 80 72 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A7911D6790, 16 bytes long.
Data: <Xr Ԥ > 58 72 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A7911D66F0, 16 bytes long.
Data: <0r Ԥ > 30 72 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A7911D0B70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001A7911D6420, 16 bytes long.
Data: <8 Ԥ > 38 11 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A7911D12A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001A7911D6060, 16 bytes long.
Data: < Ԥ > 10 11 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A7911D6C90, 16 bytes long.
Data: <è ‘§ > E8 10 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A7911D6A60, 16 bytes long.
Data: <À ‘§ > C0 10 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A7911D6470, 16 bytes long.
Data: < Ԥ > 98 10 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A7911D6D80, 16 bytes long.
Data: <p Ԥ > 70 10 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A7911D6A10, 16 bytes long.
Data: <H Ԥ > 48 10 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A7911D14E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001A7911D68D0, 16 bytes long.
Data: < Ԥ > 20 10 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A7911D1020, 320 bytes long.
Data: <Ðh ‘§ à ‘§ > D0 68 1D 91 A7 01 00 00 E0 14 1D 91 A7 01 00 00
{273} normal block at 0x000001A7911D67E0, 16 bytes long.
Data: < r Ԥ > 10 72 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A7911D63D0, 16 bytes long.
Data: <èq ‘§ > E8 71 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A7911D1A20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001A7911D6BF0, 16 bytes long.
Data: <Àq ‘§ > C0 71 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A7911D1900, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001A7911D64C0, 16 bytes long.
Data: < q Ԥ > 08 71 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A7911D6880, 16 bytes long.
Data: <àp ‘§ > E0 70 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A7911D69C0, 16 bytes long.
Data: <¸p ‘§ > B8 70 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A7911D6830, 16 bytes long.
Data: < p Ԥ > 90 70 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A7911D6650, 16 bytes long.
Data: <hp Ԥ > 68 70 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A7911D60B0, 16 bytes long.
Data: <@p Ԥ > 40 70 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A7911D61A0, 16 bytes long.
Data: < Ԥ > 90 0A 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A7911D0A90, 40 bytes long.
Data: < a ‘§ ‰ç’§ > A0 61 1D 91 A7 01 00 00 80 89 E7 92 A7 01 00 00
{259} normal block at 0x000001A7911D6920, 16 bytes long.
Data: < p Ԥ > 20 70 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A7911D6970, 16 bytes long.
Data: <øo ‘§ > F8 6F 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A7911D1600, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001A7911D6600, 16 bytes long.
Data: <Ðo ‘§ > D0 6F 1D 91 A7 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A7911D6FD0, 992 bytes long.
Data: < f Ԥ Ԥ > 00 66 1D 91 A7 01 00 00 00 16 1D 91 A7 01 00 00
{91} normal block at 0x000001A7911D13C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001A7911CE920, 16 bytes long.
Data: <ˀ Ԥ > C0 C4 1B 91 A7 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001A7911BC4C0, 40 bytes long.
Data: < é ‘§ À ‘§ > 20 E9 1C 91 A7 01 00 00 C0 13 1D 91 A7 01 00 00
{68} normal block at 0x000001A7911CE240, 16 bytes long.
Data: < ê¦ ö > 80 EA A6 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A7911CDDE0, 16 bytes long.
Data: <@é¦ ö > 40 E9 A6 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A7911CE1F0, 16 bytes long.
Data: <øW£ ö > F8 57 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A7911CE1A0, 16 bytes long.
Data: <ØW£ ö > D8 57 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A7911CE6A0, 16 bytes long.
Data: <P £ ö > 50 04 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A7911CE650, 16 bytes long.
Data: <0 £ ö > 30 04 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A7911CDCA0, 16 bytes long.
Data: <à £ ö > E0 02 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A7911CE560, 16 bytes long.
Data: < £ ö > 10 04 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A7911CE740, 16 bytes long.
Data: <p £ ö > 70 04 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A7911CE150, 16 bytes long.
Data: < À¡ ö > 18 C0 A1 04 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra