Task 38643268
| Name | shp2_A12_A26_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7846_1 |
| Workunit | 31589659 |
| Created | 7 May 2026, 11:46:49 UTC |
| Sent | 7 May 2026, 11:46:54 UTC |
| Report deadline | 12 May 2026, 11:46:54 UTC |
| Received | 7 May 2026, 12:35:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 613730 |
| Run time | 47 min 54 sec |
| CPU time | 47 min 54 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 58,715.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 778.37 MB |
| Peak swap size | 10.20 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>
13:47:33 (34044): wrapper (7.9.26016): starting
13:47:33 (34044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
13:47:34 (34044): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:47:34 (34044): 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
14:33:53 (34044): C:/Windows/system32/cmd.exe exited; CPU time 2874.156250
14:33:53 (34044): app exit status: 0x16
14:33:53 (34044): 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: 52157367 bytes.
Dumping objects ->
{3835723} normal block at 0x0000020D5774C400, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835712} normal block at 0x0000020D5774CCC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835701} normal block at 0x0000020D5774D200, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835690} normal block at 0x0000020D5774CDA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835679} normal block at 0x0000020D5774D040, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835648} normal block at 0x0000020D5955F290, 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) : {3835635} normal block at 0x0000020D5771DB90, 8 bytes long.
Data: < lW > 00 00 6C 57 0D 02 00 00
{3833979} normal block at 0x0000020D5771D690, 8 bytes long.
Data: <@!qW > 40 21 71 57 0D 02 00 00
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x0000020D57714B20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000020D57716200, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{305} normal block at 0x0000020D57728F80, 16 bytes long.
Data: <È rW > C8 A1 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000020D57729750, 16 bytes long.
Data: <  rW > A0 A1 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000020D57722CA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{302} normal block at 0x0000020D57728EE0, 16 bytes long.
Data: <x rW > 78 A1 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000020D577298E0, 16 bytes long.
Data: <P rW > 50 A1 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000020D57729160, 16 bytes long.
Data: <( rW > 28 A1 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000020D57729890, 16 bytes long.
Data: < rW > 00 A1 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020D57724A30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{297} normal block at 0x0000020D57729840, 16 bytes long.
Data: <¨ qW > A8 17 71 57 0D 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020D57723180, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{295} normal block at 0x0000020D57729C50, 16 bytes long.
Data: < qW > 80 17 71 57 0D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020D577293E0, 16 bytes long.
Data: <X qW > 58 17 71 57 0D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020D57729520, 16 bytes long.
Data: <0 qW > 30 17 71 57 0D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020D57729930, 16 bytes long.
Data: < qW > 08 17 71 57 0D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020D577294D0, 16 bytes long.
Data: <à qW > E0 16 71 57 0D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020D57729E30, 16 bytes long.
Data: <¸ qW > B8 16 71 57 0D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020D57723300, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{287} normal block at 0x0000020D57729480, 16 bytes long.
Data: < qW > 90 16 71 57 0D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020D57711690, 320 bytes long.
Data: < ”rW 3rW > 80 94 72 57 0D 02 00 00 00 33 72 57 0D 02 00 00
{285} normal block at 0x0000020D57729390, 16 bytes long.
Data: <à rW > E0 A0 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020D57729700, 16 bytes long.
Data: <¸ rW > B8 A0 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020D57723000, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{282} normal block at 0x0000020D57729DE0, 16 bytes long.
Data: <  rW > 90 A0 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020D57722C40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{280} normal block at 0x0000020D577297F0, 16 bytes long.
Data: <ØŸrW > D8 9F 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020D57729A70, 16 bytes long.
Data: <°ŸrW > B0 9F 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020D57729BB0, 16 bytes long.
Data: < ŸrW > 88 9F 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020D577299D0, 16 bytes long.
Data: <`ŸrW > 60 9F 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020D57729610, 16 bytes long.
Data: <8ŸrW > 38 9F 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020D57729C00, 16 bytes long.
Data: < ŸrW > 10 9F 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020D57729D90, 16 bytes long.
Data: < KrW > 10 4B 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020D57724B10, 40 bytes long.
Data: < rW òUY > 90 9D 72 57 0D 02 00 00 90 F2 55 59 0D 02 00 00
{271} normal block at 0x0000020D57729B60, 16 bytes long.
Data: <ðžrW > F0 9E 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020D57729340, 16 bytes long.
Data: <ÈžrW > C8 9E 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020D577233C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{268} normal block at 0x0000020D57729A20, 16 bytes long.
Data: < žrW > A0 9E 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020D57729EA0, 992 bytes long.
Data: < šrW À3rW > 20 9A 72 57 0D 02 00 00 C0 33 72 57 0D 02 00 00
{103} normal block at 0x0000020D577231E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{102} normal block at 0x0000020D5771DB40, 16 bytes long.
Data: < NrW > 20 4E 72 57 0D 02 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x0000020D57724E20, 40 bytes long.
Data: <@ÛqW à1rW > 40 DB 71 57 0D 02 00 00 E0 31 72 57 0D 02 00 00
{80} normal block at 0x0000020D5771DD20, 16 bytes long.
Data: < ê/l÷ > 80 EA 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000020D5771DA50, 16 bytes long.
Data: <@é/l÷ > 40 E9 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000020D5771D5F0, 16 bytes long.
Data: <øW,l÷ > F8 57 2C 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000020D5771D8C0, 16 bytes long.
Data: <ØW,l÷ > D8 57 2C 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000020D5771D1E0, 16 bytes long.
Data: <P ,l÷ > 50 04 2C 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000020D5771D320, 16 bytes long.
Data: <0 ,l÷ > 30 04 2C 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000020D5771D0A0, 16 bytes long.
Data: <à ,l÷ > E0 02 2C 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000020D5771DAF0, 16 bytes long.
Data: < ,l÷ > 10 04 2C 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000020D5771D460, 16 bytes long.
Data: <p ,l÷ > 70 04 2C 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020D5771DFA0, 16 bytes long.
Data: < À*l÷ > 18 C0 2A 6C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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