Task 38610024
| Name | MCL1_A19_A25_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND2982_1 |
| Workunit | 31562721 |
| Created | 15 Apr 2026, 5:33:42 UTC |
| Sent | 15 Apr 2026, 5:33:47 UTC |
| Report deadline | 20 Apr 2026, 5:33:47 UTC |
| Received | 15 Apr 2026, 8:56:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651099 |
| Run time | 20 min 34 sec |
| CPU time | 18 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,773.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 477.29 MB |
| Peak swap size | 3.60 GB |
| Peak disk usage | 3.21 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:35:46 (17808): wrapper (7.9.26016): starting
10:35:46 (17808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A25_0.pdb
QB_A19_A25_0.xml
QB_A19_A25.inpcrd
QB_A19_A25_input.yaml
QB_A19_A25.pdb
QB_A19_A25.prmtop
QB_A19_A25_sys.xml
run.bat
run.sh
10:35:47 (17808): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:35:47 (17808): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
10:54:45 (17808): C:/Windows/system32/cmd.exe exited; CPU time 1081.390625
10:54:45 (17808): app exit status: 0x16
10:54:45 (17808): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 17889341 bytes.
Dumping objects ->
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{3835448} normal block at 0x0000017A65039A00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835437} normal block at 0x0000017A65039E60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835426} normal block at 0x0000017A63285390, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835384} normal block at 0x0000017A6505EE20, 102 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) : {3835381} normal block at 0x0000017A6327E2F0, 8 bytes long.
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Data: <`ë5cz > 60 EB 35 63 7A 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000017A63270E80, 260 bytes long.
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{282} normal block at 0x0000017A63285CC0, 16 bytes long.
Data: < ¹&cz > 08 B9 26 63 7A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017A63280000, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000017A63286800, 16 bytes long.
Data: <à¸&cz > E0 B8 26 63 7A 01 00 00 00 00 00 00 00 00 00 00
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Data: <Èk(cz > C8 6B 28 63 7A 01 00 00 00 00 00 00 00 00 00 00
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{275} normal block at 0x0000017A63286350, 16 bytes long.
Data: < k(cz > A0 6B 28 63 7A 01 00 00 00 00 00 00 00 00 00 00
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{96} normal block at 0x0000017A632800C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000017A6327DA30, 16 bytes long.
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Data: <@éþXö > 40 E9 FE 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000017A6327DE90, 16 bytes long.
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{70} normal block at 0x0000017A6327DC60, 16 bytes long.
Data: <ØWûXö > D8 57 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000017A6327D710, 16 bytes long.
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{68} normal block at 0x0000017A6327E070, 16 bytes long.
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{67} normal block at 0x0000017A6327E020, 16 bytes long.
Data: <à ûXö > E0 02 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000017A6327E570, 16 bytes long.
Data: < ûXö > 10 04 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000017A6327DBC0, 16 bytes long.
Data: <p ûXö > 70 04 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000017A6327E1B0, 16 bytes long.
Data: < ÀùXö > 18 C0 F9 58 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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