Task 38645178
| Name | shp2_A20_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6209_7 |
| Workunit | 31589722 |
| Created | 13 May 2026, 22:43:44 UTC |
| Sent | 13 May 2026, 22:43:51 UTC |
| Report deadline | 18 May 2026, 22:43:51 UTC |
| Received | 14 May 2026, 0:24:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652266 |
| Run time | 1 hours 39 min 17 sec |
| CPU time | 1 hours 34 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,909.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 769.14 MB |
| Peak swap size | 8.52 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:45:31 (22076): wrapper (7.9.26016): starting
00:45:31 (22076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
00:45:37 (22076): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:45:37 (22076): 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
02:23:15 (22076): C:/Windows/system32/cmd.exe exited; CPU time 5662.625000
02:23:15 (22076): app exit status: 0x16
02:23:15 (22076): 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: 113687055 bytes.
Dumping objects ->
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{3835480} normal block at 0x0000022DA650D110, 48 bytes long.
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{3835469} normal block at 0x0000022DA650CD20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835458} normal block at 0x0000022DA650D650, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835447} normal block at 0x0000022DA48E5240, 48 bytes long.
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{3835416} normal block at 0x0000022DA65565F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
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Data: <PY^¦- > 50 59 5E A6 2D 02 00 00
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{284} normal block at 0x0000022DA48E5D00, 16 bytes long.
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{282} normal block at 0x0000022DA48E67A0, 16 bytes long.
Data: <øï ¤- > F8 EF 8D A4 2D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022DA48DF730, 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 0x0000022DA48E5EE0, 16 bytes long.
Data: <Ðï ¤- > D0 EF 8D A4 2D 02 00 00 00 00 00 00 00 00 00 00
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Data: <à^Ž¤- 0÷ ¤- > E0 5E 8E A4 2D 02 00 00 30 F7 8D A4 2D 02 00 00
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{272} normal block at 0x0000022DA48E6020, 16 bytes long.
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{262} normal block at 0x0000022DA48DFA30, 32 bytes long.
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{96} normal block at 0x0000022DA48DF490, 32 bytes long.
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{71} normal block at 0x0000022DA48DE330, 16 bytes long.
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{70} normal block at 0x0000022DA48DDB10, 16 bytes long.
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{69} normal block at 0x0000022DA48DE0B0, 16 bytes long.
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{68} normal block at 0x0000022DA48DE420, 16 bytes long.
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{67} normal block at 0x0000022DA48DE290, 16 bytes long.
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{66} normal block at 0x0000022DA48DDED0, 16 bytes long.
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{65} normal block at 0x0000022DA48DE510, 16 bytes long.
Data: <p Ö²ö > 70 04 D6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022DA48DE240, 16 bytes long.
Data: < ÀÔ²ö > 18 C0 D4 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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