Task 38644529
| Name | shp2_A16_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9313_8 |
| Workunit | 31589672 |
| Created | 8 May 2026, 20:52:25 UTC |
| Sent | 8 May 2026, 20:52:30 UTC |
| Report deadline | 13 May 2026, 20:52:30 UTC |
| Received | 8 May 2026, 22:53:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506550 |
| Run time | 1 hours 34 min 42 sec |
| CPU time | 1 hours 34 min 42 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 859.43 MB |
| Peak swap size | 13.42 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:18:44 (19576): wrapper (7.9.26016): starting
14:18:44 (19576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
14:18:48 (19576): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:18:48 (19576): 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
15:51:55 (19576): C:/Windows/system32/cmd.exe exited; CPU time 5682.234375
15:51:55 (19576): app exit status: 0x16
15:51:55 (19576): 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: 69515371 bytes.
Dumping objects ->
{3835320} normal block at 0x0000026CC9C5D300, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835309} normal block at 0x0000026CC9C5D5A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x0000026CC9C5D610, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835287} normal block at 0x0000026CC7FA4F00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x0000026CC7FA4DB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835245} normal block at 0x0000026CC9CAA6B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x0000026CC7FCA090, 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) : {3835231} normal block at 0x0000026CC7F9A7B0, 8 bytes long.
Data: < EÈl > 00 00 45 C8 6C 02 00 00
{3834583} normal block at 0x0000026CC7FCA870, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x0000026CC7F9B3E0, 8 bytes long.
Data: < DúÇl > 20 44 FA C7 6C 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026CC7FA1200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026CC7F96680, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000026CC7FA5CD0, 16 bytes long.
Data: <hjúÇl > 68 6A FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026CC7FA5C30, 16 bytes long.
Data: <@júÇl > 40 6A FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026CC7F9EAA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000026CC7FA5B90, 16 bytes long.
Data: < júÇl > 18 6A FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026CC7FA5910, 16 bytes long.
Data: <ðiúÇl > F0 69 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026CC7FA6360, 16 bytes long.
Data: <ÈiúÇl > C8 69 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026CC7FA5B40, 16 bytes long.
Data: < iúÇl > A0 69 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026CC7FA49C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000026CC7FA6590, 16 bytes long.
Data: <HµøÇl > 48 B5 F8 C7 6C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026CC7F9F040, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000026CC7FA5D20, 16 bytes long.
Data: < µøÇl > 20 B5 F8 C7 6C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026CC7FA66D0, 16 bytes long.
Data: <ø´øÇl > F8 B4 F8 C7 6C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026CC7FA6040, 16 bytes long.
Data: <дøÇl > D0 B4 F8 C7 6C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026CC7FA64A0, 16 bytes long.
Data: <¨´øÇl > A8 B4 F8 C7 6C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026CC7FA5A00, 16 bytes long.
Data: < ´øÇl > 80 B4 F8 C7 6C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026CC7FA5DC0, 16 bytes long.
Data: <X´øÇl > 58 B4 F8 C7 6C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026CC7F9F0A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000026CC7FA6400, 16 bytes long.
Data: <0´øÇl > 30 B4 F8 C7 6C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026CC7F8B430, 320 bytes long.
Data: < dúÇl  ðùÇl > 00 64 FA C7 6C 02 00 00 A0 F0 F9 C7 6C 02 00 00
{275} normal block at 0x0000026CC7FA5BE0, 16 bytes long.
Data: < iúÇl > 80 69 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026CC7FA64F0, 16 bytes long.
Data: <XiúÇl > 58 69 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026CC7F9EF80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000026CC7FA6680, 16 bytes long.
Data: <0iúÇl > 30 69 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026CC7F9ECE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000026CC7FA5AA0, 16 bytes long.
Data: <xhúÇl > 78 68 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026CC7FA60E0, 16 bytes long.
Data: <PhúÇl > 50 68 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026CC7FA5FF0, 16 bytes long.
Data: <(húÇl > 28 68 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026CC7FA5A50, 16 bytes long.
Data: < húÇl > 00 68 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026CC7FA61D0, 16 bytes long.
Data: <ØgúÇl > D8 67 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026CC7FA5D70, 16 bytes long.
Data: <°gúÇl > B0 67 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026CC7FA6310, 16 bytes long.
Data: <àOúÇl > E0 4F FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026CC7FA4FE0, 40 bytes long.
Data: < cúÇl °¦ÊÉl > 10 63 FA C7 6C 02 00 00 B0 A6 CA C9 6C 02 00 00
{261} normal block at 0x0000026CC7FA5FA0, 16 bytes long.
Data: < gúÇl > 90 67 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026CC7FA5AF0, 16 bytes long.
Data: <hgúÇl > 68 67 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026CC7F9E2C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000026CC7FA6630, 16 bytes long.
Data: <@gúÇl > 40 67 FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026CC7FA6740, 992 bytes long.
Data: <0fúÇl ÀâùÇl > 30 66 FA C7 6C 02 00 00 C0 E2 F9 C7 6C 02 00 00
{93} normal block at 0x0000026CC7F9EFE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000026CC7F9B110, 16 bytes long.
Data: < KúÇl > 80 4B FA C7 6C 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000026CC7FA4B80, 40 bytes long.
Data: < ±ùÇl àïùÇl > 10 B1 F9 C7 6C 02 00 00 E0 EF F9 C7 6C 02 00 00
{70} normal block at 0x0000026CC7F9AE90, 16 bytes long.
Data: < ê 8ö > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026CC7F9B610, 16 bytes long.
Data: <@é 8ö > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026CC7F9B1B0, 16 bytes long.
Data: <øW 8ö > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026CC7F9A760, 16 bytes long.
Data: <ØW 8ö > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026CC7F9B2F0, 16 bytes long.
Data: <P 8ö > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026CC7F9A8A0, 16 bytes long.
Data: <0 8ö > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026CC7F9B250, 16 bytes long.
Data: <à 8ö > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026CC7F9B5C0, 16 bytes long.
Data: < 8ö > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026CC7F9ABC0, 16 bytes long.
Data: <p 8ö > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026CC7F9AA30, 16 bytes long.
Data: < À 8ö > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra