Task 38644465
| Name | shp2_A26_A19_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4452_3 |
| Workunit | 31589769 |
| Created | 8 May 2026, 17:27:22 UTC |
| Sent | 8 May 2026, 17:27:26 UTC |
| Report deadline | 13 May 2026, 17:27:26 UTC |
| Received | 8 May 2026, 18:17:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 613730 |
| Run time | 50 min 33 sec |
| CPU time | 50 min 42 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 | 1.01 GB |
| Peak swap size | 10.70 GB |
| Peak disk usage | 3.08 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>
19:28:14 (38276): wrapper (7.9.26016): starting
19:28:14 (38276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
19:28:15 (38276): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:28:15 (38276): 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
20:16:47 (38276): C:/Windows/system32/cmd.exe exited; CPU time 3042.046875
20:16:47 (38276): app exit status: 0x16
20:16:47 (38276): 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: 53726295 bytes.
Dumping objects ->
{3835723} normal block at 0x000001E4131BC470, 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 0x000001E4131BCC50, 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 0x000001E4131BC860, 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 0x000001E4131BC4E0, 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 0x000001E4131BCF60, 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 0x000001E414DF7F90, 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 0x000001E41318DD20, 8 bytes long.
Data: < ä > 00 00 14 13 E4 01 00 00
{3833979} normal block at 0x000001E41318D7D0, 8 bytes long.
Data: <@! ä > 40 21 18 13 E4 01 00 00
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x000001E4131852A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001E413185AB0, 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 0x000001E4131997F0, 16 bytes long.
Data: <È ä > C8 A1 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001E413199980, 16 bytes long.
Data: <  ä > A0 A1 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001E413192D00, 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 0x000001E413199340, 16 bytes long.
Data: <x ä > 78 A1 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001E4131997A0, 16 bytes long.
Data: <P ä > 50 A1 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001E4131992F0, 16 bytes long.
Data: <( ä > 28 A1 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001E4131992A0, 16 bytes long.
Data: < ä > 00 A1 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E413194E20, 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 0x000001E413199520, 16 bytes long.
Data: <¨ ä > A8 17 18 13 E4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E4131931E0, 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 0x000001E413199D40, 16 bytes long.
Data: < ä > 80 17 18 13 E4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E413199CF0, 16 bytes long.
Data: <X ä > 58 17 18 13 E4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E413199480, 16 bytes long.
Data: <0 ä > 30 17 18 13 E4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E4131996B0, 16 bytes long.
Data: < ä > 08 17 18 13 E4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E413199200, 16 bytes long.
Data: <à ä > E0 16 18 13 E4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E413199CA0, 16 bytes long.
Data: <¸ ä > B8 16 18 13 E4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E4131936C0, 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 0x000001E413199750, 16 bytes long.
Data: < ä > 90 16 18 13 E4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E413181690, 320 bytes long.
Data: <P— ä À6 ä > 50 97 19 13 E4 01 00 00 C0 36 19 13 E4 01 00 00
{285} normal block at 0x000001E413199020, 16 bytes long.
Data: <à  ä > E0 A0 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E413199B60, 16 bytes long.
Data: <¸  ä > B8 A0 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E413193120, 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 0x000001E413198EE0, 16 bytes long.
Data: <   ä > 90 A0 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E413193780, 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 0x000001E413199660, 16 bytes long.
Data: <ØŸ ä > D8 9F 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E413199BB0, 16 bytes long.
Data: <°Ÿ ä > B0 9F 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E4131991B0, 16 bytes long.
Data: < Ÿ ä > 88 9F 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E413199AC0, 16 bytes long.
Data: <`Ÿ ä > 60 9F 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E4131995C0, 16 bytes long.
Data: <8Ÿ ä > 38 9F 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E413199160, 16 bytes long.
Data: < Ÿ ä > 10 9F 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E413199110, 16 bytes long.
Data: <°M ä > B0 4D 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E413194DB0, 40 bytes long.
Data: < ‘ ä ß ä > 10 91 19 13 E4 01 00 00 90 7F DF 14 E4 01 00 00
{271} normal block at 0x000001E4131998E0, 16 bytes long.
Data: <ðž ä > F0 9E 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E413199B10, 16 bytes long.
Data: <Èž ä > C8 9E 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E4131938A0, 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 0x000001E413199DE0, 16 bytes long.
Data: < ž ä > A0 9E 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E413199EA0, 992 bytes long.
Data: <à ä  8 ä > E0 9D 19 13 E4 01 00 00 A0 38 19 13 E4 01 00 00
{103} normal block at 0x000001E413192FA0, 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 0x000001E41318D0A0, 16 bytes long.
Data: <`L ä > 60 4C 19 13 E4 01 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x000001E413194C60, 40 bytes long.
Data: < Ð ä  / ä > A0 D0 18 13 E4 01 00 00 A0 2F 19 13 E4 01 00 00
{80} normal block at 0x000001E41318DCD0, 16 bytes long.
Data: < ê>Ãö > 80 EA 3E C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001E41318DC80, 16 bytes long.
Data: <@é>Ãö > 40 E9 3E C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001E41318DAA0, 16 bytes long.
Data: <øW;Ãö > F8 57 3B C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001E41318DE10, 16 bytes long.
Data: <ØW;Ãö > D8 57 3B C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001E41318D410, 16 bytes long.
Data: <P ;Ãö > 50 04 3B C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001E41318DC30, 16 bytes long.
Data: <0 ;Ãö > 30 04 3B C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001E41318DFA0, 16 bytes long.
Data: <à ;Ãö > E0 02 3B C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001E41318D3C0, 16 bytes long.
Data: < ;Ãö > 10 04 3B C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E41318DB40, 16 bytes long.
Data: <p ;Ãö > 70 04 3B C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E41318D5F0, 16 bytes long.
Data: < À9Ãö > 18 C0 39 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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