Task 38590641
| Name | shp2_A20_A19_r0_2-QUICO_ATM_GAFF2_LOMAP_SHP2-1-6-RND8360_1 |
| Workunit | 31550466 |
| Created | 16 Jan 2026, 17:09:26 UTC |
| Sent | 16 Jan 2026, 17:09:28 UTC |
| Report deadline | 21 Jan 2026, 17:09:28 UTC |
| Received | 17 Jan 2026, 16:17:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 637740 |
| Run time | 9 hours 18 min 16 sec |
| CPU time | 8 hours 49 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,037.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 851.32 MB |
| Peak swap size | 5.51 GB |
| Peak disk usage | 3.34 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>
18:34:20 (1468): wrapper (7.9.26016): starting
18:34:20 (1468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A19_0.pdb
QB_A20_A19_0.xml
QB_A20_A19_equil.pdb
QB_A20_A19.inpcrd
QB_A20_A19_input.yaml
QB_A20_A19_mdlambda.pdb
QB_A20_A19_min.pdb
QB_A20_A19_npt.pdb
QB_A20_A19.pdb
QB_A20_A19.prmtop
QB_A20_A19_sys.xml
QB_A20_A19_therm.pdb
run.bat
run.sh
18:34:26 (1468): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:34:26 (1468): 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\5\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\5\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.
08:01:34 (8452): wrapper (7.9.26016): starting
08:01:34 (8452): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\5\tmp already exists.
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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
17:15:42 (8452): C:/Windows/system32/cmd.exe exited; CPU time 31737.281250
17:15:42 (8452): app exit status: 0x16
17:15:42 (8452): 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: 560012462 bytes.
Dumping objects ->
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{1773} normal block at 0x00000215FB8E4EA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1762} normal block at 0x00000215FB8E4E30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1751} normal block at 0x00000215FB8E4C70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1740} normal block at 0x00000215FB8E49D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1709} normal block at 0x00000215FB8D0670, 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) : {1696} normal block at 0x00000215FB8E60E0, 8 bytes long.
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{296} normal block at 0x00000215FB8D1870, 80 bytes long.
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{289} normal block at 0x00000215FB8E5BE0, 16 bytes long.
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{287} normal block at 0x00000215FB8E6360, 16 bytes long.
Data: < > 08 06 8D FB 15 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000215FB8E14F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000215FB8E58C0, 16 bytes long.
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{283} normal block at 0x00000215FB8E63B0, 16 bytes long.
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{282} normal block at 0x00000215FB8E5D70, 16 bytes long.
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{281} normal block at 0x00000215FB8E6400, 16 bytes long.
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{280} normal block at 0x00000215FB8E5D20, 16 bytes long.
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{278} normal block at 0x00000215FB8E1250, 32 bytes long.
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{277} normal block at 0x00000215FB8E5960, 16 bytes long.
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{276} normal block at 0x00000215FB8D04F0, 320 bytes long.
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{275} normal block at 0x00000215FB8E5870, 16 bytes long.
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{273} normal block at 0x00000215FB8E1430, 32 bytes long.
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{272} normal block at 0x00000215FB8E5C80, 16 bytes long.
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{271} normal block at 0x00000215FB8E0F50, 32 bytes long.
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{270} normal block at 0x00000215FB8E55A0, 16 bytes long.
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{265} normal block at 0x00000215FB8E5B90, 16 bytes long.
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{262} normal block at 0x00000215FB8E48F0, 40 bytes long.
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{260} normal block at 0x00000215FB8E5690, 16 bytes long.
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{259} normal block at 0x00000215FB8E1490, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000215FB8E57D0, 16 bytes long.
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{65} normal block at 0x00000215FB8DCF90, 16 bytes long.
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{63} normal block at 0x00000215FB8DDA30, 16 bytes long.
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{62} normal block at 0x00000215FB8DD580, 16 bytes long.
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{61} normal block at 0x00000215FB8DD4E0, 16 bytes long.
Data: < > 18 C0 04 BF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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