Task 38644075
| Name | shp2_A08_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5754_3 |
| Workunit | 31589624 |
| Created | 8 May 2026, 2:59:58 UTC |
| Sent | 8 May 2026, 3:00:03 UTC |
| Report deadline | 13 May 2026, 3:00:03 UTC |
| Received | 8 May 2026, 7:23:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 644621 |
| Run time | 4 min 48 sec |
| CPU time | 2 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,077.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 817.27 MB |
| Peak swap size | 3.84 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:18:38 (11904): wrapper (7.9.26016): starting
03:18:38 (11904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
03:18:40 (11904): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:18:40 (11904): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
03:21:48 (11904): C:/Windows/system32/cmd.exe exited; CPU time 172.625000
03:21:48 (11904): app exit status: 0x16
03:21:48 (11904): 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: 2100367 bytes.
Dumping objects ->
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{3835223} normal block at 0x0000024BDB9A09E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x0000024BDB9A0A50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835201} normal block at 0x0000024BDB9A0900, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835190} normal block at 0x0000024BDB9A0890, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835159} normal block at 0x0000024BDD41B2B0, 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) : {3835146} normal block at 0x0000024BDB997A10, 8 bytes long.
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{3833939} normal block at 0x0000024BDB997740, 8 bytes long.
Data: < lPÝK > 10 6C 50 DD 4B 02 00 00
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x0000024BDB9A0BF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{283} normal block at 0x0000024BDB99D720, 32 bytes long.
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{276} normal block at 0x0000024BDB99D6C0, 32 bytes long.
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{271} normal block at 0x0000024BDB9A2810, 16 bytes long.
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{270} normal block at 0x0000024BDB9A2A90, 16 bytes long.
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{269} normal block at 0x0000024BDB9A2950, 16 bytes long.
Data: < Ì ÛK > 88 CC 99 DB 4B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024BDB99DF00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{267} normal block at 0x0000024BDB9A1CD0, 16 bytes long.
Data: <`Ì ÛK > 60 CC 99 DB 4B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024BDB99CC60, 320 bytes long.
Data: <Ð šÛK ß ÛK > D0 1C 9A DB 4B 02 00 00 00 DF 99 DB 4B 02 00 00
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{261} normal block at 0x0000024BDB99D060, 32 bytes long.
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{259} normal block at 0x0000024BDB9A1C80, 16 bytes long.
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{258} normal block at 0x0000024BDB9A2BD0, 16 bytes long.
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{257} normal block at 0x0000024BDB9A2680, 16 bytes long.
Data: < 1šÛK > 00 31 9A DB 4B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024BDB9A24F0, 16 bytes long.
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{252} normal block at 0x0000024BDB9A0740, 40 bytes long.
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{251} normal block at 0x0000024BDB9A2040, 16 bytes long.
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{249} normal block at 0x0000024BDB99D960, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{248} normal block at 0x0000024BDB9A1DC0, 16 bytes long.
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{247} normal block at 0x0000024BDB9A3040, 992 bytes long.
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{83} normal block at 0x0000024BDB99D600, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{82} normal block at 0x0000024BDB997D30, 16 bytes long.
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{55} normal block at 0x0000024BDB9979C0, 16 bytes long.
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{54} normal block at 0x0000024BDB997920, 16 bytes long.
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{53} normal block at 0x0000024BDB997600, 16 bytes long.
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{52} normal block at 0x0000024BDB997970, 16 bytes long.
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{51} normal block at 0x0000024BDB9973D0, 16 bytes long.
Data: < À_öö > 18 C0 5F F6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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