Task 38643694
| Name | shp2_A21_A16_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2694_6 |
| Workunit | 31589736 |
| Created | 7 May 2026, 17:36:11 UTC |
| Sent | 7 May 2026, 17:36:11 UTC |
| Report deadline | 12 May 2026, 17:36:11 UTC |
| Received | 7 May 2026, 21:56:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 622440 |
| Run time | 2 min 6 sec |
| CPU time | 1 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,672.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 723.22 MB |
| Peak swap size | 8.54 GB |
| Peak disk usage | 3.99 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:54:34 (19716): wrapper (7.9.26016): starting
23:54:34 (19716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
23:54:36 (19716): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:54:36 (19716): 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\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 'C:\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 "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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 "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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
23:55:47 (19716): C:/Windows/system32/cmd.exe exited; CPU time 64.843750
23:55:47 (19716): app exit status: 0x16
23:55:47 (19716): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 1286999 bytes.
Dumping objects ->
{3835344} normal block at 0x000001F977DEDF80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835333} normal block at 0x000001F977DED730, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835322} normal block at 0x000001F977DEDEA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835311} normal block at 0x000001F977DEDF10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x000001F975FC4D30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835269} normal block at 0x000001F977E37700, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000001F977E4D3E0, 100 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) : {3835255} normal block at 0x000001F975FBF4B0, 8 bytes long.
Data: < fvù > 00 00 66 76 F9 01 00 00
{3834592} normal block at 0x000001F977E4C800, 100 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 0x000001F975FBF5A0, 8 bytes long.
Data: < ;éwù > 90 3B E9 77 F9 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F975FC0A80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F975FB6710, 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 0x000001F975FC5790, 16 bytes long.
Data: <Xgüuù > 58 67 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F975FC5FB0, 16 bytes long.
Data: <0güuù > 30 67 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F975FC07D0, 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 0x000001F975FC5650, 16 bytes long.
Data: < güuù > 08 67 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F975FC55B0, 16 bytes long.
Data: <àfüuù > E0 66 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F975FC62D0, 16 bytes long.
Data: <¸füuù > B8 66 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F975FC59C0, 16 bytes long.
Data: < füuù > 90 66 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F975FC4B00, 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 0x000001F975FC5470, 16 bytes long.
Data: < µúuù > 08 B5 FA 75 F9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F975FBF930, 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 0x000001F975FC5560, 16 bytes long.
Data: <à´úuù > E0 B4 FA 75 F9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F975FC6280, 16 bytes long.
Data: <¸´úuù > B8 B4 FA 75 F9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F975FC56A0, 16 bytes long.
Data: < ´úuù > 90 B4 FA 75 F9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F975FC57E0, 16 bytes long.
Data: <h´úuù > 68 B4 FA 75 F9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F975FC60F0, 16 bytes long.
Data: <@´úuù > 40 B4 FA 75 F9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F975FC5F10, 16 bytes long.
Data: < ´úuù > 18 B4 FA 75 F9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F975FBFBD0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{275} normal block at 0x000001F975FC5510, 16 bytes long.
Data: <ð³úuù > F0 B3 FA 75 F9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F975FAB3F0, 320 bytes long.
Data: < Uüuù Ðûûuù > 10 55 FC 75 F9 01 00 00 D0 FB FB 75 F9 01 00 00
{273} normal block at 0x000001F975FC5B00, 16 bytes long.
Data: <pfüuù > 70 66 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F975FC5CE0, 16 bytes long.
Data: <Hfüuù > 48 66 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F975FC0530, 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 0x000001F975FC5EC0, 16 bytes long.
Data: < füuù > 20 66 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F975FBFAB0, 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 0x000001F975FC63C0, 16 bytes long.
Data: <heüuù > 68 65 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F975FC5D80, 16 bytes long.
Data: <@eüuù > 40 65 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F975FC5970, 16 bytes long.
Data: < eüuù > 18 65 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F975FC6370, 16 bytes long.
Data: <ðdüuù > F0 64 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F975FC5E20, 16 bytes long.
Data: <Èdüuù > C8 64 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F975FC5D30, 16 bytes long.
Data: < düuù > A0 64 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F975FC60A0, 16 bytes long.
Data: < Jüuù > 90 4A FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F975FC4A90, 40 bytes long.
Data: < `üuù wãwù > A0 60 FC 75 F9 01 00 00 00 77 E3 77 F9 01 00 00
{259} normal block at 0x000001F975FC6320, 16 bytes long.
Data: < düuù > 80 64 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F975FC5A10, 16 bytes long.
Data: <Xdüuù > 58 64 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F975FC0770, 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 0x000001F975FC5AB0, 16 bytes long.
Data: <0düuù > 30 64 FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F975FC6430, 992 bytes long.
Data: <°Züuù p üuù > B0 5A FC 75 F9 01 00 00 70 07 FC 75 F9 01 00 00
{91} normal block at 0x000001F975FBFE70, 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 0x000001F975FBF460, 16 bytes long.
Data: <ðNüuù > F0 4E FC 75 F9 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001F975FC4EF0, 40 bytes long.
Data: <`ôûuù pþûuù > 60 F4 FB 75 F9 01 00 00 70 FE FB 75 F9 01 00 00
{68} normal block at 0x000001F975FBF550, 16 bytes long.
Data: < êœx÷ > 80 EA 9C 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F975FBF000, 16 bytes long.
Data: <@éœx÷ > 40 E9 9C 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F975FBF780, 16 bytes long.
Data: <øW x÷ > F8 57 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F975FBF3C0, 16 bytes long.
Data: <ØW x÷ > D8 57 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F975FBEBF0, 16 bytes long.
Data: <P x÷ > 50 04 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F975FBEAB0, 16 bytes long.
Data: <0 x÷ > 30 04 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F975FBEEC0, 16 bytes long.
Data: <à x÷ > E0 02 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F975FBF640, 16 bytes long.
Data: < x÷ > 10 04 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F975FBF500, 16 bytes long.
Data: <p x÷ > 70 04 99 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F975FBED80, 16 bytes long.
Data: < À—x÷ > 18 C0 97 78 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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