Task 38644675
| Name | shp2_A05_A25_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4485_9 |
| Workunit | 31589612 |
| Created | 9 May 2026, 5:38:10 UTC |
| Sent | 9 May 2026, 5:38:15 UTC |
| Report deadline | 14 May 2026, 5:38:15 UTC |
| Received | 9 May 2026, 8:09:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627850 |
| Run time | 2 hours 31 min 33 sec |
| CPU time | 2 hours 33 min 49 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,495.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 894.50 MB |
| Peak swap size | 16.09 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
08:38:25 (13228): wrapper (7.9.26016): starting
08:38:25 (13228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
08:38:28 (13228): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:38:28 (13228): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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
11:05:38 (13228): C:/Windows/system32/cmd.exe exited; CPU time 9229.781250
11:05:38 (13228): app exit status: 0x16
11:05:38 (13228): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 83137729 bytes.
Dumping objects ->
{3835298} normal block at 0x0000017731761410, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x0000017731760C30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x0000017731760D10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x0000017731760FB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x0000017731760BC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x0000017731A0CA10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x0000017731AF7280, 180 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) : {3835209} normal block at 0x000001772FC362C0, 8 bytes long.
Data: < w1w > 00 00 77 31 77 01 00 00
{3834566} normal block at 0x0000017731AF7730, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001772FC36F90, 8 bytes long.
Data: <`äv1w > 60 E4 76 31 77 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001772FC42320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001772FC3C1F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001772FC43DB0, 16 bytes long.
Data: <XEÄ/w > 58 45 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001772FC43310, 16 bytes long.
Data: <0EÄ/w > 30 45 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001772FC3D9C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001772FC43450, 16 bytes long.
Data: < EÄ/w > 08 45 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001772FC43CC0, 16 bytes long.
Data: <àDÄ/w > E0 44 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001772FC43360, 16 bytes long.
Data: <¸DÄ/w > B8 44 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001772FC43BD0, 16 bytes long.
Data: <DÄ/w > 90 44 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001772FC3B5D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001772FC43590, 16 bytes long.
Data: < ÁÃ/w > 88 C1 C3 2F 77 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001772FC3D480, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001772FC43B30, 16 bytes long.
Data: <`ÁÃ/w > 60 C1 C3 2F 77 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001772FC439F0, 16 bytes long.
Data: <8ÁÃ/w > 38 C1 C3 2F 77 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001772FC439A0, 16 bytes long.
Data: < ÁÃ/w > 10 C1 C3 2F 77 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001772FC43950, 16 bytes long.
Data: <èÀÃ/w > E8 C0 C3 2F 77 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001772FC43630, 16 bytes long.
Data: <ÀÀÃ/w > C0 C0 C3 2F 77 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001772FC438B0, 16 bytes long.
Data: < ÀÃ/w > 98 C0 C3 2F 77 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001772FC3DDE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001772FC43860, 16 bytes long.
Data: <pÀÃ/w > 70 C0 C3 2F 77 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001772FC3C070, 320 bytes long.
Data: <`8Ä/w àÝÃ/w > 60 38 C4 2F 77 01 00 00 E0 DD C3 2F 77 01 00 00
{268} normal block at 0x000001772FC43AE0, 16 bytes long.
Data: <pDÄ/w > 70 44 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001772FC43270, 16 bytes long.
Data: <HDÄ/w > 48 44 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001772FC3D960, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001772FC43540, 16 bytes long.
Data: < DÄ/w > 20 44 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001772FC3D420, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001772FC43810, 16 bytes long.
Data: <hCÄ/w > 68 43 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001772FC436D0, 16 bytes long.
Data: <@CÄ/w > 40 43 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001772FC43C20, 16 bytes long.
Data: < CÄ/w > 18 43 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001772FC43A40, 16 bytes long.
Data: <ðBÄ/w > F0 42 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001772FC44120, 16 bytes long.
Data: <ÈBÄ/w > C8 42 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001772FC43D10, 16 bytes long.
Data: < BÄ/w > A0 42 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001772FC441C0, 16 bytes long.
Data: <€´Ã/w > 80 B4 C3 2F 77 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001772FC3B480, 40 bytes long.
Data: <ÀAÄ/w Ê 1w > C0 41 C4 2F 77 01 00 00 10 CA A0 31 77 01 00 00
{254} normal block at 0x000001772FC432C0, 16 bytes long.
Data: <€BÄ/w > 80 42 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001772FC43770, 16 bytes long.
Data: <XBÄ/w > 58 42 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001772FC3DD20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001772FC44170, 16 bytes long.
Data: <0BÄ/w > 30 42 C4 2F 77 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001772FC44230, 992 bytes long.
Data: <pAÄ/w ÝÃ/w > 70 41 C4 2F 77 01 00 00 20 DD C3 2F 77 01 00 00
{86} normal block at 0x000001772FC3E200, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001772FC36220, 16 bytes long.
Data: <°¯Ã/w > B0 AF C3 2F 77 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001772FC3AFB0, 40 bytes long.
Data: < bÃ/w âÃ/w > 20 62 C3 2F 77 01 00 00 00 E2 C3 2F 77 01 00 00
{63} normal block at 0x000001772FC36630, 16 bytes long.
Data: <€êÑî÷ > 80 EA D1 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001772FC36F40, 16 bytes long.
Data: <@éÑî÷ > 40 E9 D1 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001772FC36270, 16 bytes long.
Data: <øWÎî÷ > F8 57 CE EE F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001772FC36EF0, 16 bytes long.
Data: <ØWÎî÷ > D8 57 CE EE F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001772FC36E50, 16 bytes long.
Data: <P Îî÷ > 50 04 CE EE F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001772FC36590, 16 bytes long.
Data: <0 Îî÷ > 30 04 CE EE F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001772FC36400, 16 bytes long.
Data: <à Îî÷ > E0 02 CE EE F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001772FC36720, 16 bytes long.
Data: < Îî÷ > 10 04 CE EE F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001772FC366D0, 16 bytes long.
Data: <p Îî÷ > 70 04 CE EE F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001772FC36860, 16 bytes long.
Data: < ÀÌî÷ > 18 C0 CC EE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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