Task 38643425
| Name | shp2_A04_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0890_1 |
| Workunit | 31589605 |
| Created | 7 May 2026, 13:49:35 UTC |
| Sent | 7 May 2026, 13:49:36 UTC |
| Report deadline | 12 May 2026, 13:49:36 UTC |
| Received | 7 May 2026, 14:32:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648578 |
| Run time | 40 min 14 sec |
| CPU time | 38 min 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,170.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 760.60 MB |
| Peak swap size | 7.03 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:50:33 (13852): wrapper (7.9.26016): starting
15:50:33 (13852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
15:50:34 (13852): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:50:34 (13852): 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
16:30:02 (13852): C:/Windows/system32/cmd.exe exited; CPU time 2313.265625
16:30:02 (13852): app exit status: 0x16
16:30:02 (13852): called boinc_finish(195)
0 bytes in 0 Free Blocks.
422 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: 32840384 bytes.
Dumping objects ->
{3835552} normal block at 0x000001CAA81C47D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835541} normal block at 0x000001CAA6470250, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835530} normal block at 0x000001CAA6470950, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835519} normal block at 0x000001CAA6470720, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835508} normal block at 0x000001CAA64708E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835477} normal block at 0x000001CAA8166880, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835466} normal block at 0x000001CAA64624F0, 83 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) : {3835463} normal block at 0x000001CAA646D4C0, 8 bytes long.
Data: < Œ¦Ê > 00 00 8C A6 CA 01 00 00
{3834682} normal block at 0x000001CAA6461C80, 83 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 0x000001CAA646D1A0, 8 bytes long.
Data: < ×E¦Ê > A0 D7 45 A6 CA 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CAA6460F50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CAA6462100, 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 0x000001CAA6475CB0, 16 bytes long.
Data: <xgG¦Ê > 78 67 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CAA64758A0, 16 bytes long.
Data: <PgG¦Ê > 50 67 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CAA6470FA0, 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 0x000001CAA6475580, 16 bytes long.
Data: <(gG¦Ê > 28 67 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CAA6476020, 16 bytes long.
Data: < gG¦Ê > 00 67 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CAA6475850, 16 bytes long.
Data: <ØfG¦Ê > D8 66 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CAA6475A30, 16 bytes long.
Data: <°fG¦Ê > B0 66 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CAA6470560, 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 0x000001CAA6475530, 16 bytes long.
Data: <øòE¦Ê > F8 F2 45 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CAA6470BE0, 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 0x000001CAA64754E0, 16 bytes long.
Data: <ÐòE¦Ê > D0 F2 45 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CAA6475490, 16 bytes long.
Data: <¨òE¦Ê > A8 F2 45 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CAA6475F80, 16 bytes long.
Data: < òE¦Ê > 80 F2 45 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CAA6475760, 16 bytes long.
Data: <XòE¦Ê > 58 F2 45 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CAA64759E0, 16 bytes long.
Data: <0òE¦Ê > 30 F2 45 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CAA6475E90, 16 bytes long.
Data: < òE¦Ê > 08 F2 45 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CAA64714E0, 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 0x000001CAA64762F0, 16 bytes long.
Data: <àñE¦Ê > E0 F1 45 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CAA645F1E0, 320 bytes long.
Data: <ðbG¦Ê à G¦Ê > F0 62 47 A6 CA 01 00 00 E0 14 47 A6 CA 01 00 00
{273} normal block at 0x000001CAA64762A0, 16 bytes long.
Data: < fG¦Ê > 90 66 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CAA64756C0, 16 bytes long.
Data: <hfG¦Ê > 68 66 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CAA6470C40, 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 0x000001CAA6476340, 16 bytes long.
Data: <@fG¦Ê > 40 66 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CAA6471720, 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 0x000001CAA6475FD0, 16 bytes long.
Data: < eG¦Ê > 88 65 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CAA6475DF0, 16 bytes long.
Data: <`eG¦Ê > 60 65 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CAA6475DA0, 16 bytes long.
Data: <8eG¦Ê > 38 65 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CAA6475D50, 16 bytes long.
Data: < eG¦Ê > 10 65 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CAA64757B0, 16 bytes long.
Data: <èdG¦Ê > E8 64 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CAA6475990, 16 bytes long.
Data: <ÀdG¦Ê > C0 64 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CAA64761B0, 16 bytes long.
Data: <@ G¦Ê > 40 06 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CAA6470640, 40 bytes long.
Data: <°aG¦Ê h ¨Ê > B0 61 47 A6 CA 01 00 00 80 68 16 A8 CA 01 00 00
{259} normal block at 0x000001CAA6475E40, 16 bytes long.
Data: < dG¦Ê > A0 64 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CAA6476390, 16 bytes long.
Data: <xdG¦Ê > 78 64 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CAA6470A60, 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 0x000001CAA6476250, 16 bytes long.
Data: <PdG¦Ê > 50 64 47 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001CAA6476450, 992 bytes long.
Data: <PbG¦Ê ` G¦Ê > 50 62 47 A6 CA 01 00 00 60 0A 47 A6 CA 01 00 00
{91} normal block at 0x000001CAA6470E80, 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 0x000001CAA646DBF0, 16 bytes long.
Data: <àîE¦Ê > E0 EE 45 A6 CA 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001CAA645EEE0, 40 bytes long.
Data: <ðÛF¦Ê G¦Ê > F0 DB 46 A6 CA 01 00 00 80 0E 47 A6 CA 01 00 00
{68} normal block at 0x000001CAA646DF10, 16 bytes long.
Data: < ê[Wö > 80 EA 5B 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CAA646DA60, 16 bytes long.
Data: <@é[Wö > 40 E9 5B 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CAA646D330, 16 bytes long.
Data: <øWXWö > F8 57 58 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CAA646D650, 16 bytes long.
Data: <ØWXWö > D8 57 58 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CAA646D7E0, 16 bytes long.
Data: <P XWö > 50 04 58 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CAA646DD30, 16 bytes long.
Data: <0 XWö > 30 04 58 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CAA646DDD0, 16 bytes long.
Data: <à XWö > E0 02 58 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CAA646DEC0, 16 bytes long.
Data: < XWö > 10 04 58 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CAA646D600, 16 bytes long.
Data: <p XWö > 70 04 58 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CAA646DF60, 16 bytes long.
Data: < ÀVWö > 18 C0 56 57 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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