Task 38643256
| Name | shp2_A21_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7558_2 |
| Workunit | 31589734 |
| Created | 7 May 2026, 11:38:33 UTC |
| Sent | 7 May 2026, 11:39:01 UTC |
| Report deadline | 12 May 2026, 11:39:01 UTC |
| Received | 8 May 2026, 6:27:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628831 |
| Run time | 12 min 31 sec |
| CPU time | 1 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,125.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 937.47 MB |
| Peak swap size | 12.91 GB |
| Peak disk usage | 4.09 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>
01:23:32 (139956): wrapper (7.9.26016): starting
01:23:32 (139956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
01:23:36 (139956): Library/usr/bin/tar.exe exited; CPU time 0.031250
01:23:36 (139956): 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
01:26:13 (139956): C:/Windows/system32/cmd.exe exited; CPU time 106.484375
01:26:13 (139956): app exit status: 0x16
01:26:13 (139956): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 3025428 bytes.
Dumping objects ->
{3840186} normal block at 0x000001F4D2B2E500, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3840175} normal block at 0x000001F4D2B2E6C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3840164} normal block at 0x000001F4D2B2E960, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3840153} normal block at 0x000001F4D2B2ECE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3840142} normal block at 0x000001F4D2B2DEE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3840111} normal block at 0x000001F4D61C7B50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3840100} normal block at 0x000001F4D61DCD10, 85 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) : {3840097} normal block at 0x000001F4D2B2B840, 8 bytes long.
Data: < eÔô > 00 00 65 D4 F4 01 00 00
{3839475} normal block at 0x000001F4D61DB910, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3838858} normal block at 0x000001F4D2B2B430, 8 bytes long.
Data: < Ç¶Òô > A0 C7 B6 D2 F4 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F4D2B1C870, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001F4D2B161E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001F4D2B2AF30, 16 bytes long.
Data: <H­²Òô > 48 AD B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F4D2B2AF80, 16 bytes long.
Data: < ­²Òô > 20 AD B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F4D2B25220, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001F4D2B26BB0, 16 bytes long.
Data: <ø¬²Òô > F8 AC B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F4D2B26B60, 16 bytes long.
Data: <Ь²Òô > D0 AC B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F4D2B270B0, 16 bytes long.
Data: <¨¬²Òô > A8 AC B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F4D2B26930, 16 bytes long.
Data: < ¬²Òô > 80 AC B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F4D2B23700, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001F4D2B268E0, 16 bytes long.
Data: < ¤²Òô > 88 A4 B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F4D2B24E00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001F4D2B26A70, 16 bytes long.
Data: <`¤²Òô > 60 A4 B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F4D2B26ED0, 16 bytes long.
Data: <8¤²Òô > 38 A4 B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F4D2B26D40, 16 bytes long.
Data: < ¤²Òô > 10 A4 B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F4D2B271A0, 16 bytes long.
Data: <裲Òô > E8 A3 B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F4D2B26890, 16 bytes long.
Data: <À£²Òô > C0 A3 B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F4D2B267F0, 16 bytes long.
Data: < £²Òô > 98 A3 B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F4D2B24980, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001F4D2B27740, 16 bytes long.
Data: <p£²Òô > 70 A3 B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F4D2B2A370, 320 bytes long.
Data: <@w²Òô I²Òô > 40 77 B2 D2 F4 01 00 00 80 49 B2 D2 F4 01 00 00
{279} normal block at 0x000001F4D2B276A0, 16 bytes long.
Data: <`¬²Òô > 60 AC B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F4D2B26B10, 16 bytes long.
Data: <8¬²Òô > 38 AC B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F4D2B24920, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001F4D2B26AC0, 16 bytes long.
Data: < ¬²Òô > 10 AC B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F4D2B25580, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001F4D2B276F0, 16 bytes long.
Data: <X«²Òô > 58 AB B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F4D2B27650, 16 bytes long.
Data: <0«²Òô > 30 AB B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F4D2B26E80, 16 bytes long.
Data: < «²Òô > 08 AB B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F4D2B27060, 16 bytes long.
Data: <લÒô > E0 AA B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F4D2B27100, 16 bytes long.
Data: <¸ª²Òô > B8 AA B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F4D2B27470, 16 bytes long.
Data: < ª²Òô > 90 AA B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F4D2B26D90, 16 bytes long.
Data: < 6²Òô > 20 36 B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F4D2B23620, 40 bytes long.
Data: < m²Òô P{ Öô > 90 6D B2 D2 F4 01 00 00 50 7B 1C D6 F4 01 00 00
{265} normal block at 0x000001F4D2B26840, 16 bytes long.
Data: <pª²Òô > 70 AA B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F4D2B27330, 16 bytes long.
Data: <Hª²Òô > 48 AA B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F4D2B25640, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001F4D2B26FC0, 16 bytes long.
Data: < ª²Òô > 20 AA B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F4D2B2AA20, 992 bytes long.
Data: <Ào²Òô @V²Òô > C0 6F B2 D2 F4 01 00 00 40 56 B2 D2 F4 01 00 00
{97} normal block at 0x000001F4D2B25520, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001F4D2B26A20, 16 bytes long.
Data: < 9²Òô > A0 39 B2 D2 F4 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001F4D2B239A0, 40 bytes long.
Data: < j²Òô U²Òô > 20 6A B2 D2 F4 01 00 00 20 55 B2 D2 F4 01 00 00
{74} normal block at 0x000001F4D2B26E30, 16 bytes long.
Data: < êƒæö > 80 EA 83 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F4D2B269D0, 16 bytes long.
Data: <@éƒæö > 40 E9 83 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F4D2B27510, 16 bytes long.
Data: <øW æö > F8 57 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F4D2B26C00, 16 bytes long.
Data: <ØW æö > D8 57 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F4D2B27240, 16 bytes long.
Data: <P æö > 50 04 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F4D2B1E0F0, 16 bytes long.
Data: <0 æö > 30 04 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F4D2B1DF60, 16 bytes long.
Data: <à æö > E0 02 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F4D2B1DF10, 16 bytes long.
Data: < æö > 10 04 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F4D2B1DA60, 16 bytes long.
Data: <p æö > 70 04 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F4D2B1D9C0, 16 bytes long.
Data: < À~æö > 18 C0 7E E6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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