Task 38601531
| Name | JNK1_A13_A06_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-2-6-RND4797_0 |
| Workunit | 31556072 |
| Created | 9 Apr 2026, 14:36:27 UTC |
| Sent | 9 Apr 2026, 14:36:30 UTC |
| Report deadline | 14 Apr 2026, 14:36:30 UTC |
| Received | 9 Apr 2026, 14:41:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642092 |
| Run time | 3 min 13 sec |
| CPU time | 1 min 11 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,471.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 617.81 MB |
| Peak swap size | 6.63 GB |
| Peak disk usage | 2.80 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:38:08 (26004): wrapper (7.9.26016): starting
16:38:08 (26004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A06_0.pdb
QB_A13_A06_0.xml
QB_A13_A06.inpcrd
QB_A13_A06_input.yaml
QB_A13_A06.pdb
QB_A13_A06.prmtop
QB_A13_A06_sys.xml
run.bat
run.sh
16:38:12 (26004): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:38:12 (26004): 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
16:40:09 (26004): C:/Windows/system32/cmd.exe exited; CPU time 71.484375
16:40:09 (26004): app exit status: 0x16
16:40:09 (26004): 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: 1226545 bytes.
Dumping objects ->
{3835207} normal block at 0x00000237E44745C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835196} normal block at 0x00000237E4473D00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835185} normal block at 0x00000237E4474160, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835174} normal block at 0x00000237E4473EC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835163} normal block at 0x00000237E4473C20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835132} normal block at 0x00000237E6227CE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835119} normal block at 0x00000237E444C300, 8 bytes long.
Data: < åå7 > 00 00 E5 E5 37 02 00 00
{3833957} normal block at 0x00000237E444C170, 8 bytes long.
Data: <`E'æ7 > 60 45 27 E6 37 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000237E444FED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000237E4435E20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000237E444CBC0, 16 bytes long.
Data: < øDä7 > 88 F8 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000237E444CA80, 16 bytes long.
Data: <`øDä7 > 60 F8 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000237E444AB70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000237E444CA30, 16 bytes long.
Data: <8øDä7 > 38 F8 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000237E444C800, 16 bytes long.
Data: < øDä7 > 10 F8 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000237E444C5D0, 16 bytes long.
Data: <è÷Dä7 > E8 F7 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000237E444C8F0, 16 bytes long.
Data: <À÷Dä7 > C0 F7 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000237E4448A20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000237E444C580, 16 bytes long.
Data: <Ø Cä7 > D8 19 43 E4 37 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000237E444A5D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000237E444C530, 16 bytes long.
Data: <° Cä7 > B0 19 43 E4 37 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000237E444CC60, 16 bytes long.
Data: < Cä7 > 88 19 43 E4 37 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000237E444C440, 16 bytes long.
Data: <` Cä7 > 60 19 43 E4 37 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000237E444C3F0, 16 bytes long.
Data: <8 Cä7 > 38 19 43 E4 37 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000237E444C9E0, 16 bytes long.
Data: < Cä7 > 10 19 43 E4 37 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000237E444C7B0, 16 bytes long.
Data: <è Cä7 > E8 18 43 E4 37 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000237E444A330, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000237E444C1C0, 16 bytes long.
Data: <À Cä7 > C0 18 43 E4 37 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000237E44318C0, 320 bytes long.
Data: <ÀÁDä7 0£Dä7 > C0 C1 44 E4 37 02 00 00 30 A3 44 E4 37 02 00 00
{274} normal block at 0x00000237E444C030, 16 bytes long.
Data: < ÷Dä7 > A0 F7 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000237E444CDA0, 16 bytes long.
Data: <x÷Dä7 > 78 F7 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000237E444A150, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000237E444BFE0, 16 bytes long.
Data: <P÷Dä7 > 50 F7 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000237E444AB10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000237E444C670, 16 bytes long.
Data: < öDä7 > 98 F6 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000237E444C0D0, 16 bytes long.
Data: <pöDä7 > 70 F6 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000237E444BF90, 16 bytes long.
Data: <HöDä7 > 48 F6 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000237E444C490, 16 bytes long.
Data: < öDä7 > 20 F6 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000237E444C760, 16 bytes long.
Data: <øõDä7 > F8 F5 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000237E444BF40, 16 bytes long.
Data: <ÐõDä7 > D0 F5 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000237E444C4E0, 16 bytes long.
Data: <ÀŒDä7 > C0 8C 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000237E4448CC0, 40 bytes long.
Data: <àÄDä7 à|"æ7 > E0 C4 44 E4 37 02 00 00 E0 7C 22 E6 37 02 00 00
{260} normal block at 0x00000237E444C3A0, 16 bytes long.
Data: <°õDä7 > B0 F5 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000237E444CD50, 16 bytes long.
Data: < õDä7 > 88 F5 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000237E444AD50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000237E444C2B0, 16 bytes long.
Data: <`õDä7 > 60 F5 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000237E444F560, 992 bytes long.
Data: <°ÂDä7 P­Dä7 > B0 C2 44 E4 37 02 00 00 50 AD 44 E4 37 02 00 00
{92} normal block at 0x00000237E444A390, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000237E444C710, 16 bytes long.
Data: < ŽDä7 > 80 8E 44 E4 37 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000237E4448E80, 40 bytes long.
Data: < ÇDä7 £Dä7 > 10 C7 44 E4 37 02 00 00 90 A3 44 E4 37 02 00 00
{69} normal block at 0x00000237E444C080, 16 bytes long.
Data: < êÑÍö > 80 EA D1 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000237E444C8A0, 16 bytes long.
Data: <@éÑÍö > 40 E9 D1 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000237E444C850, 16 bytes long.
Data: <øWÎÍö > F8 57 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000237E443E540, 16 bytes long.
Data: <ØWÎÍö > D8 57 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000237E443E180, 16 bytes long.
Data: <P ÎÍö > 50 04 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000237E443E090, 16 bytes long.
Data: <0 ÎÍö > 30 04 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000237E443EAE0, 16 bytes long.
Data: <à ÎÍö > E0 02 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000237E443E4F0, 16 bytes long.
Data: < ÎÍö > 10 04 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000237E443E4A0, 16 bytes long.
Data: <p ÎÍö > 70 04 CE CD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000237E443E3B0, 16 bytes long.
Data: < ÀÌÍö > 18 C0 CC CD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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