Task 38644608
| Name | shp2_A24_A06_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4525_8 |
| Workunit | 31589753 |
| Created | 9 May 2026, 0:51:24 UTC |
| Sent | 9 May 2026, 0:51:27 UTC |
| Report deadline | 14 May 2026, 0:51:27 UTC |
| Received | 9 May 2026, 1:19:53 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 53 sec |
| CPU time | 5 min 30 sec |
| 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 | 747.33 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>
20:11:37 (12924): wrapper (7.9.26016): starting
20:11:37 (12924): 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
20:11:39 (12924): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:11:39 (12924): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
20:17:56 (12924): C:/Windows/system32/cmd.exe exited; CPU time 330.578125
20:17:56 (12924): app exit status: 0x16
20:17:56 (12924): 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: 5522413 bytes.
Dumping objects ->
{3835649} normal block at 0x000001C51BEA4910, 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 0x000001C51BEA4520, 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 0x000001C51BEA44B0, 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 0x000001C51BEA48A0, 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 0x000001C51BEA4830, 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 0x000001C51DB6B300, 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 0x000001C51BE9D960, 8 bytes long.
Data: < 9 Å > 00 00 39 1C C5 01 00 00
{3833955} normal block at 0x000001C51BE9DAA0, 8 bytes long.
Data: <ÀÕè Å > C0 D5 E8 1B C5 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C51BE91000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C51BE92290, 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 0x000001C51BEA5DE0, 16 bytes long.
Data: <¨cê Å > A8 63 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C51BEA52F0, 16 bytes long.
Data: < cê Å > 80 63 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C51BEA0DB0, 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 0x000001C51BEA57F0, 16 bytes long.
Data: <Xcê Å > 58 63 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C51BEA52A0, 16 bytes long.
Data: <0cê Å > 30 63 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C51BEA5AC0, 16 bytes long.
Data: < cê Å > 08 63 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C51BEA5D90, 16 bytes long.
Data: <àbê Å > E0 62 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C51BEA4BB0, 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 0x000001C51BEA5D40, 16 bytes long.
Data: < é Å > 08 06 E9 1B C5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C51BEA0B10, 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 0x000001C51BEA5CA0, 16 bytes long.
Data: <à é Å > E0 05 E9 1B C5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C51BEA5C50, 16 bytes long.
Data: <¸ é Å > B8 05 E9 1B C5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C51BEA5250, 16 bytes long.
Data: < é Å > 90 05 E9 1B C5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C51BEA5200, 16 bytes long.
Data: <h é Å > 68 05 E9 1B C5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C51BEA5160, 16 bytes long.
Data: <@ é Å > 40 05 E9 1B C5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C51BEA51B0, 16 bytes long.
Data: < é Å > 18 05 E9 1B C5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C51BEA1170, 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 0x000001C51BEA5CF0, 16 bytes long.
Data: <ð é Å > F0 04 E9 1B C5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C51BE904F0, 320 bytes long.
Data: <ð\ê Å p ê Å > F0 5C EA 1B C5 01 00 00 70 11 EA 1B C5 01 00 00
{273} normal block at 0x000001C51BEA5C00, 16 bytes long.
Data: <Àbê Å > C0 62 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C51BEA5750, 16 bytes long.
Data: < bê Å > 98 62 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C51BEA0A50, 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 0x000001C51BEA5BB0, 16 bytes long.
Data: <pbê Å > 70 62 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C51BEA05D0, 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 0x000001C51BEA5A70, 16 bytes long.
Data: <¸aê Å > B8 61 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C51BEA5700, 16 bytes long.
Data: < aê Å > 90 61 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C51BEA5520, 16 bytes long.
Data: <haê Å > 68 61 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C51BEA5FC0, 16 bytes long.
Data: <@aê Å > 40 61 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C51BEA56B0, 16 bytes long.
Data: < aê Å > 18 61 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C51BEA5980, 16 bytes long.
Data: <ð`ê Å > F0 60 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C51BEA5570, 16 bytes long.
Data: <@Kê Å > 40 4B EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C51BEA4B40, 40 bytes long.
Data: <pUê Å ³¶ Å > 70 55 EA 1B C5 01 00 00 00 B3 B6 1D C5 01 00 00
{259} normal block at 0x000001C51BEA6010, 16 bytes long.
Data: <Ð`ê Å > D0 60 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C51BEA5F70, 16 bytes long.
Data: <¨`ê Å > A8 60 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C51BEA0E70, 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 0x000001C51BEA5A20, 16 bytes long.
Data: < `ê Å > 80 60 EA 1B C5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C51BEA6080, 992 bytes long.
Data: < Zê Å p ê Å > 20 5A EA 1B C5 01 00 00 70 0E EA 1B C5 01 00 00
{91} normal block at 0x000001C51BEA13B0, 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 0x000001C51BE9D3C0, 16 bytes long.
Data: <0Åè Å > 30 C5 E8 1B C5 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001C51BE8C530, 40 bytes long.
Data: <ÀÓé Å ° ê Å > C0 D3 E9 1B C5 01 00 00 B0 13 EA 1B C5 01 00 00
{68} normal block at 0x000001C51BE9DA50, 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 0x000001C51BE9CEC0, 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 0x000001C51BE9D910, 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 0x000001C51BE9D370, 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 0x000001C51BE9D780, 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 0x000001C51BE9D0F0, 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 0x000001C51BE9CFB0, 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 0x000001C51BE9D320, 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 0x000001C51BE9DA00, 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 0x000001C51BE9D0A0, 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>
]]>
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