Task 38644758
| Name | shp2_A18_A04_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9035_6 |
| Workunit | 31589683 |
| Created | 9 May 2026, 12:13:54 UTC |
| Sent | 9 May 2026, 12:13:57 UTC |
| Report deadline | 14 May 2026, 12:13:57 UTC |
| Received | 9 May 2026, 12:38:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647947 |
| Run time | 21 min 46 sec |
| CPU time | 19 min 11 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,496.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 835.29 MB |
| Peak swap size | 4.01 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:17:30 (1836): wrapper (7.9.26016): starting
14:17:30 (1836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
14:17:32 (1836): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:17:32 (1836): 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 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
14:37:04 (1836): C:/Windows/system32/cmd.exe exited; CPU time 1151.281250
14:37:04 (1836): app exit status: 0x16
14:37:04 (1836): 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: 16350775 bytes.
Dumping objects ->
{3835240} normal block at 0x000001CA152E4B50, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x000001CA152E4A70, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x000001CA152E4CA0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835207} normal block at 0x000001CA152E48B0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835196} normal block at 0x000001CA152E4A00, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835165} normal block at 0x000001CA16FE5720, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835152} normal block at 0x000001CA152DD350, 8 bytes long.
Data: < • Ê > 00 00 95 15 CA 01 00 00
{3833951} normal block at 0x000001CA152DDE40, 8 bytes long.
Data: <àÛ Ê > E0 DB FF 16 CA 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001CA152D13A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CA152D1F30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001CA152E5CC0, 16 bytes long.
Data: <8g. Ê > 38 67 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CA152E5630, 16 bytes long.
Data: < g. Ê > 10 67 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CA152E0A40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001CA152E6260, 16 bytes long.
Data: <èf. Ê > E8 66 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CA152E5540, 16 bytes long.
Data: <Àf. Ê > C0 66 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CA152E59A0, 16 bytes long.
Data: < f. Ê > 98 66 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CA152E60D0, 16 bytes long.
Data: <pf. Ê > 70 66 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CA152E4AE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001CA152E5F40, 16 bytes long.
Data: <( - Ê > 28 07 2D 15 CA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CA152E1100, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001CA152E55E0, 16 bytes long.
Data: < - Ê > 00 07 2D 15 CA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CA152E5C70, 16 bytes long.
Data: <Ø - Ê > D8 06 2D 15 CA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CA152E5A90, 16 bytes long.
Data: <° - Ê > B0 06 2D 15 CA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CA152E5900, 16 bytes long.
Data: < - Ê > 88 06 2D 15 CA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CA152E6170, 16 bytes long.
Data: <` - Ê > 60 06 2D 15 CA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CA152E5B80, 16 bytes long.
Data: <8 - Ê > 38 06 2D 15 CA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CA152E13A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001CA152E58B0, 16 bytes long.
Data: < - Ê > 10 06 2D 15 CA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CA152D0610, 320 bytes long.
Data: <°X. Ê   . Ê > B0 58 2E 15 CA 01 00 00 A0 13 2E 15 CA 01 00 00
{271} normal block at 0x000001CA152E5590, 16 bytes long.
Data: <Pf. Ê > 50 66 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CA152E5F90, 16 bytes long.
Data: <(f. Ê > 28 66 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CA152E10A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001CA152E5A40, 16 bytes long.
Data: < f. Ê > 00 66 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CA152E1820, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001CA152E6210, 16 bytes long.
Data: <He. Ê > 48 65 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CA152E61C0, 16 bytes long.
Data: < e. Ê > 20 65 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CA152E5C20, 16 bytes long.
Data: <ød. Ê > F8 64 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CA152E5860, 16 bytes long.
Data: <Ðd. Ê > D0 64 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CA152E6120, 16 bytes long.
Data: <¨d. Ê > A8 64 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CA152E54A0, 16 bytes long.
Data: < d. Ê > 80 64 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CA152E5DB0, 16 bytes long.
Data: < M. Ê > 10 4D 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CA152E4D10, 40 bytes long.
Data: <°]. Ê Wþ Ê > B0 5D 2E 15 CA 01 00 00 20 57 FE 16 CA 01 00 00
{257} normal block at 0x000001CA152E5AE0, 16 bytes long.
Data: <`d. Ê > 60 64 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CA152E5BD0, 16 bytes long.
Data: <8d. Ê > 38 64 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001CA152E0D40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001CA152E6030, 16 bytes long.
Data: < d. Ê > 10 64 2E 15 CA 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001CA152E6410, 992 bytes long.
Data: <0`. Ê @ . Ê > 30 60 2E 15 CA 01 00 00 40 0D 2E 15 CA 01 00 00
{89} normal block at 0x000001CA152E15E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001CA152DD300, 16 bytes long.
Data: <ðÅ, Ê > F0 C5 2C 15 CA 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001CA152CC5F0, 40 bytes long.
Data: < Ó- Ê à . Ê > 00 D3 2D 15 CA 01 00 00 E0 15 2E 15 CA 01 00 00
{66} normal block at 0x000001CA152DD530, 16 bytes long.
Data: < ê\³÷ > 80 EA 5C B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CA152DD800, 16 bytes long.
Data: <@é\³÷ > 40 E9 5C B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CA152DD7B0, 16 bytes long.
Data: <øWY³÷ > F8 57 59 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CA152DDDF0, 16 bytes long.
Data: <ØWY³÷ > D8 57 59 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CA152DDDA0, 16 bytes long.
Data: <P Y³÷ > 50 04 59 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CA152DD9E0, 16 bytes long.
Data: <0 Y³÷ > 30 04 59 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CA152DDCB0, 16 bytes long.
Data: <à Y³÷ > E0 02 59 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CA152DD5D0, 16 bytes long.
Data: < Y³÷ > 10 04 59 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001CA152DD580, 16 bytes long.
Data: <p Y³÷ > 70 04 59 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001CA152DDFD0, 16 bytes long.
Data: < ÀW³÷ > 18 C0 57 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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