Task 38643853
| Name | shp2_A26_A23_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8556_2 |
| Workunit | 31589770 |
| Created | 7 May 2026, 21:19:45 UTC |
| Sent | 7 May 2026, 21:19:47 UTC |
| Report deadline | 12 May 2026, 21:19:47 UTC |
| Received | 7 May 2026, 22:20:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628466 |
| Run time | 18 min 16 sec |
| CPU time | 12 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 49,327.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 785.39 MB |
| Peak swap size | 7.14 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:01:13 (12956): wrapper (7.9.26016): starting
15:01:13 (12956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
15:01:20 (12956): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:01:20 (12956): 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
15:18:31 (12956): C:/Windows/system32/cmd.exe exited; CPU time 771.000000
15:18:31 (12956): app exit status: 0x16
15:18:31 (12956): 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: 12259783 bytes.
Dumping objects ->
{3835635} normal block at 0x000001E867E9D3F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835624} normal block at 0x000001E866194770, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835613} normal block at 0x000001E866194D20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835602} normal block at 0x000001E866194BD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835591} normal block at 0x000001E866194AF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835560} normal block at 0x000001E867EEB9C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835549} normal block at 0x000001E867EFE920, 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) : {3835546} normal block at 0x000001E86618AC50, 8 bytes long.
Data: < fè > 00 00 14 66 E8 01 00 00
{3834720} normal block at 0x000001E867EFE870, 102 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 0x000001E86618A200, 8 bytes long.
Data: <ðª fè > F0 AA 1B 66 E8 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E866190A60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E866186720, 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 0x000001E866196140, 16 bytes long.
Data: <¨g fè > A8 67 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E866195560, 16 bytes long.
Data: < g fè > 80 67 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E866190250, 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 0x000001E8661960F0, 16 bytes long.
Data: <Xg fè > 58 67 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E866196050, 16 bytes long.
Data: <0g fè > 30 67 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E866195EC0, 16 bytes long.
Data: < g fè > 08 67 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E866195F60, 16 bytes long.
Data: <àf fè > E0 66 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E866194850, 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 0x000001E866195BF0, 16 bytes long.
Data: <h fè > 68 90 18 66 E8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E8661904F0, 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 0x000001E8661956A0, 16 bytes long.
Data: <@ fè > 40 90 18 66 E8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E866195D80, 16 bytes long.
Data: < fè > 18 90 18 66 E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E866195BA0, 16 bytes long.
Data: <ð fè > F0 8F 18 66 E8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E866195510, 16 bytes long.
Data: <È fè > C8 8F 18 66 E8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E866196000, 16 bytes long.
Data: <  fè > A0 8F 18 66 E8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E866195E70, 16 bytes long.
Data: <x fè > 78 8F 18 66 E8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E866190010, 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 0x000001E866195E20, 16 bytes long.
Data: <P fè > 50 8F 18 66 E8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E866188F50, 320 bytes long.
Data: < ^ fè fè > 20 5E 19 66 E8 01 00 00 10 00 19 66 E8 01 00 00
{275} normal block at 0x000001E866195F10, 16 bytes long.
Data: <Àf fè > C0 66 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E866195740, 16 bytes long.
Data: < f fè > 98 66 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E86618FD70, 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 0x000001E866196230, 16 bytes long.
Data: <pf fè > 70 66 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E86618FA10, 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 0x000001E866195FB0, 16 bytes long.
Data: <¸e fè > B8 65 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E866195D30, 16 bytes long.
Data: < e fè > 90 65 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E866195B00, 16 bytes long.
Data: <he fè > 68 65 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E866195920, 16 bytes long.
Data: <@e fè > 40 65 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E866195AB0, 16 bytes long.
Data: < e fè > 18 65 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E866195600, 16 bytes long.
Data: <ðd fè > F0 64 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E8661956F0, 16 bytes long.
Data: <àG fè > E0 47 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E8661947E0, 40 bytes long.
Data: <ðV fè À¹îgè > F0 56 19 66 E8 01 00 00 C0 B9 EE 67 E8 01 00 00
{261} normal block at 0x000001E866195A60, 16 bytes long.
Data: <Ðd fè > D0 64 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E8661957E0, 16 bytes long.
Data: <¨d fè > A8 64 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E86618F9B0, 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 0x000001E866195DD0, 16 bytes long.
Data: < d fè > 80 64 19 66 E8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E866196480, 992 bytes long.
Data: <Ð] fè °ù fè > D0 5D 19 66 E8 01 00 00 B0 F9 18 66 E8 01 00 00
{93} normal block at 0x000001E86618FD10, 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 0x000001E86618AB60, 16 bytes long.
Data: < Ò fè > 80 D2 17 66 E8 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E86617D280, 40 bytes long.
Data: <`« fè ý fè > 60 AB 18 66 E8 01 00 00 10 FD 18 66 E8 01 00 00
{70} normal block at 0x000001E86618B0B0, 16 bytes long.
Data: < êùtö > 80 EA F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E86618A700, 16 bytes long.
Data: <@éùtö > 40 E9 F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E86618ABB0, 16 bytes long.
Data: <øWötö > F8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E86618B060, 16 bytes long.
Data: <ØWötö > D8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E86618AAC0, 16 bytes long.
Data: <P ötö > 50 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E86618A6B0, 16 bytes long.
Data: <0 ötö > 30 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E86618AFC0, 16 bytes long.
Data: <à ötö > E0 02 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E86618A570, 16 bytes long.
Data: < ötö > 10 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E86618AD90, 16 bytes long.
Data: <p ötö > 70 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E86618A1B0, 16 bytes long.
Data: < Àôtö > 18 C0 F4 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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