Task 38638125
| Name | tnks2_A26_A08_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND5771_1 |
| Workunit | 31585341 |
| Created | 30 Apr 2026, 1:24:36 UTC |
| Sent | 30 Apr 2026, 1:24:42 UTC |
| Report deadline | 5 May 2026, 1:24:42 UTC |
| Received | 30 Apr 2026, 20:26:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651976 |
| Run time | 1 min 34 sec |
| CPU time | 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 50,494.97 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 504.91 MB |
| Peak swap size | 12.93 GB |
| Peak disk usage | 2.76 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:25:14 (43520): wrapper (7.9.26016): starting
22:25:14 (43520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
22:25:15 (43520): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:25:15 (43520): 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:\Boinc\004\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:\Boinc\004\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:\Boinc\004\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\Boinc\004\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\Boinc\004\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\Boinc\004\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\Boinc\004\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\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
22:26:12 (43520): C:/Windows/system32/cmd.exe exited; CPU time 38.359375
22:26:12 (43520): app exit status: 0x16
22:26:12 (43520): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 2403537 bytes.
Dumping objects ->
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{3835634} normal block at 0x0000025404B662F0, 32 bytes long.
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{3835623} normal block at 0x0000025404B65CF0, 32 bytes long.
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{3835612} normal block at 0x0000025404B65A50, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835601} normal block at 0x0000025404B65FF0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835570} normal block at 0x0000025402DC4E10, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835559} normal block at 0x0000025402E2A4E0, 140 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) : {3835556} normal block at 0x0000025402DBD6B0, 8 bytes long.
Data: < @ T > 00 00 40 03 54 02 00 00
{3834731} normal block at 0x0000025402E298B0, 140 bytes long.
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Data: <p×Ú T > 70 D7 DA 02 54 02 00 00
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{287} normal block at 0x0000025402DC5A20, 16 bytes long.
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{286} normal block at 0x0000025402DC5ED0, 16 bytes long.
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{285} normal block at 0x0000025402DC5750, 16 bytes long.
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Data: < òÚ T > 00 F2 DA 02 54 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025402DC5DE0, 16 bytes long.
Data: <ØñÚ T > D8 F1 DA 02 54 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025402DC1460, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000025402DC58E0, 16 bytes long.
Data: <°ñÚ T > B0 F1 DA 02 54 02 00 00 00 00 00 00 00 00 00 00
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{278} normal block at 0x0000025402DC61A0, 16 bytes long.
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Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000025402DC5390, 16 bytes long.
Data: <@eÜ T > 40 65 DC 02 54 02 00 00 00 00 00 00 00 00 00 00
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Data: < dÜ T > 88 64 DC 02 54 02 00 00 00 00 00 00 00 00 00 00
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{271} normal block at 0x0000025402DC5980, 16 bytes long.
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{270} normal block at 0x0000025402DC5480, 16 bytes long.
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{265} normal block at 0x0000025402DC56B0, 16 bytes long.
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{264} normal block at 0x0000025402DC5F70, 16 bytes long.
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{263} normal block at 0x0000025402DC0DA0, 32 bytes long.
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{97} normal block at 0x0000025402DC0CE0, 32 bytes long.
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{96} normal block at 0x0000025402DBD390, 16 bytes long.
Data: < äÚ T > 00 E4 DA 02 54 02 00 00 00 00 00 00 00 00 00 00
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{68} normal block at 0x0000025402DBDCA0, 16 bytes long.
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{67} normal block at 0x0000025402DBD980, 16 bytes long.
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{66} normal block at 0x0000025402DBD7A0, 16 bytes long.
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{65} normal block at 0x0000025402DBD750, 16 bytes long.
Data: < À_Þö > 18 C0 5F DE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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