Task 38643038
| Name | shp2_A03_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6938_1 |
| Workunit | 31589599 |
| Created | 7 May 2026, 10:39:14 UTC |
| Sent | 7 May 2026, 10:39:19 UTC |
| Report deadline | 12 May 2026, 10:39:19 UTC |
| Received | 7 May 2026, 13:49:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 422479 |
| Run time | 3 hours 7 min 22 sec |
| CPU time | 3 hours 7 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,131.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 927.07 MB |
| Peak swap size | 16.13 GB |
| Peak disk usage | 3.86 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run <sporadic_ac>.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:44:58 (26276): wrapper (7.9.26016): starting
03:44:58 (26276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
03:45:16 (26276): Library/usr/bin/tar.exe exited; CPU time 0.781250
03:45:16 (26276): 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 'D:\ProgramData\BOINC\slots\1\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 'D:\ProgramData\BOINC\slots\1\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 "D:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\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
06:46:00 (26276): C:/Windows/system32/cmd.exe exited; CPU time 11305.468750
06:46:00 (26276): app exit status: 0x16
06:46:00 (26276): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 180981431 bytes.
Dumping objects ->
{3835255} normal block at 0x0000028412F66DB0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x0000028412F66BF0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835233} normal block at 0x0000028412F66B80, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835222} normal block at 0x0000028412F66D40, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x0000028412F66CD0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835180} normal block at 0x0000028414D0E260, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835169} normal block at 0x0000028414D223D0, 102 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) : {3835166} normal block at 0x0000028412F5F4D0, 8 bytes long.
Data: < 6 „ > 00 00 36 13 84 02 00 00
{3834551} normal block at 0x0000028414D21F00, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x0000028412F5EA30, 8 bytes long.
Data: <°Óø „ > B0 D3 F8 12 84 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028412F690B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000028412F51060, 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 0x0000028412F67B90, 16 bytes long.
Data: <¨ ö „ > A8 81 F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000028412F67B40, 16 bytes long.
Data: < ö „ > 80 81 F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000028412F62620, 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 0x0000028412F67A50, 16 bytes long.
Data: <X ö „ > 58 81 F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000028412F67500, 16 bytes long.
Data: <0 ö „ > 30 81 F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028412F670F0, 16 bytes long.
Data: < ö „ > 08 81 F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028412F67E10, 16 bytes long.
Data: <à ö „ > E0 80 F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028412F66790, 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 0x0000028412F67DC0, 16 bytes long.
Data: <(Öô „ > 28 D6 F4 12 84 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000028412F62FE0, 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 0x0000028412F67D20, 16 bytes long.
Data: < Öô „ > 00 D6 F4 12 84 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028412F679B0, 16 bytes long.
Data: <ØÕô „ > D8 D5 F4 12 84 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028412F67CD0, 16 bytes long.
Data: <°Õô „ > B0 D5 F4 12 84 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028412F67730, 16 bytes long.
Data: < Õô „ > 88 D5 F4 12 84 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028412F67000, 16 bytes long.
Data: <`Õô „ > 60 D5 F4 12 84 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000028412F676E0, 16 bytes long.
Data: <8Õô „ > 38 D5 F4 12 84 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028412F62380, 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 0x0000028412F67960, 16 bytes long.
Data: < Õô „ > 10 D5 F4 12 84 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028412F4D510, 320 bytes long.
Data: <`yö „ #ö „ > 60 79 F6 12 84 02 00 00 80 23 F6 12 84 02 00 00
{273} normal block at 0x0000028412F67C80, 16 bytes long.
Data: <À ö „ > C0 80 F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000028412F677D0, 16 bytes long.
Data: < ö „ > 98 80 F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028412F625C0, 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 0x0000028412F674B0, 16 bytes long.
Data: <p ö „ > 70 80 F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028412F62560, 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 0x0000028412F67910, 16 bytes long.
Data: <¸ ö „ > B8 7F F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028412F67460, 16 bytes long.
Data: < ö „ > 90 7F F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028412F67690, 16 bytes long.
Data: <h ö „ > 68 7F F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000028412F67C30, 16 bytes long.
Data: <@ ö „ > 40 7F F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028412F67410, 16 bytes long.
Data: < ö „ > 18 7F F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000028412F67D70, 16 bytes long.
Data: <ð~ö „ > F0 7E F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000028412F67A00, 16 bytes long.
Data: <°fö „ > B0 66 F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000028412F666B0, 40 bytes long.
Data: < zö „ `âÐ „ > 00 7A F6 12 84 02 00 00 60 E2 D0 14 84 02 00 00
{259} normal block at 0x0000028412F67AF0, 16 bytes long.
Data: <Ð~ö „ > D0 7E F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000028412F67870, 16 bytes long.
Data: <¨~ö „ > A8 7E F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000028412F624A0, 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 0x0000028412F67AA0, 16 bytes long.
Data: < ~ö „ > 80 7E F6 12 84 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000028412F67E80, 992 bytes long.
Data: < zö „  $ö „ > A0 7A F6 12 84 02 00 00 A0 24 F6 12 84 02 00 00
{91} normal block at 0x0000028412F62F80, 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 0x0000028412F5E990, 16 bytes long.
Data: < ùô „ > A0 F9 F4 12 84 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000028412F4F9A0, 40 bytes long.
Data: < éõ „ /ö „ > 90 E9 F5 12 84 02 00 00 80 2F F6 12 84 02 00 00
{68} normal block at 0x0000028412F5E800, 16 bytes long.
Data: < êø—ö > 80 EA F8 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000028412F5F480, 16 bytes long.
Data: <@éø—ö > 40 E9 F8 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028412F5ECB0, 16 bytes long.
Data: <øWõ—ö > F8 57 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000028412F5E940, 16 bytes long.
Data: <ØWõ—ö > D8 57 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000028412F5EA80, 16 bytes long.
Data: <P õ—ö > 50 04 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000028412F5E710, 16 bytes long.
Data: <0 õ—ö > 30 04 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000028412F5F3E0, 16 bytes long.
Data: <à õ—ö > E0 02 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000028412F5EFD0, 16 bytes long.
Data: < õ—ö > 10 04 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000028412F5E6C0, 16 bytes long.
Data: <p õ—ö > 70 04 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000028412F5F520, 16 bytes long.
Data: < Àó—ö > 18 C0 F3 97 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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