Task 38643908
| Name | shp2_A12_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9987_2 |
| Workunit | 31589661 |
| Created | 7 May 2026, 22:40:48 UTC |
| Sent | 7 May 2026, 22:40:49 UTC |
| Report deadline | 12 May 2026, 22:40:49 UTC |
| Received | 8 May 2026, 0:46:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638123 |
| Run time | 30 min 51 sec |
| CPU time | 28 min 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,621.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 781.51 MB |
| Peak swap size | 10.06 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>
20:15:19 (30444): wrapper (7.9.26016): starting
20:15:19 (30444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
20:15:20 (30444): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:15:20 (30444): 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\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:\ProgramData\BOINC\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:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
20:44:40 (30444): C:/Windows/system32/cmd.exe exited; CPU time 1730.437500
20:44:40 (30444): app exit status: 0x16
20:44:40 (30444): 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: 37465875 bytes.
Dumping objects ->
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{3835479} normal block at 0x0000026C10CD3D20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835468} normal block at 0x0000026C10CD3930, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835457} normal block at 0x0000026C0EE14CA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835446} normal block at 0x0000026C0EE14B50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835415} normal block at 0x0000026C10C43A50, 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) : {3835402} normal block at 0x0000026C0EE0D6B0, 8 bytes long.
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Data: <Ð8Ê l > D0 38 CA 10 6C 02 00 00
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{284} normal block at 0x0000026C0EE16200, 16 bytes long.
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{282} normal block at 0x0000026C0EE16160, 16 bytes long.
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{281} normal block at 0x0000026C0EE158A0, 16 bytes long.
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{280} normal block at 0x0000026C0EE15AD0, 16 bytes long.
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{279} normal block at 0x0000026C0EE11120, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000026C0EE161B0, 16 bytes long.
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{277} normal block at 0x0000026C0EDFF3D0, 320 bytes long.
Data: <°aá l á l > B0 61 E1 0E 6C 02 00 00 20 11 E1 0E 6C 02 00 00
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{272} normal block at 0x0000026C0EE112A0, 32 bytes long.
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{262} normal block at 0x0000026C0EE15D50, 16 bytes long.
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{261} normal block at 0x0000026C0EE16480, 16 bytes long.
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{260} normal block at 0x0000026C0EE11900, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000026C0EE15FD0, 16 bytes long.
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{94} normal block at 0x0000026C0EE11840, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000026C0EE0D570, 16 bytes long.
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{92} normal block at 0x0000026C0EE14D10, 40 bytes long.
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{69} normal block at 0x0000026C0EE0D660, 16 bytes long.
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{67} normal block at 0x0000026C0EE0DFC0, 16 bytes long.
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{66} normal block at 0x0000026C0EE0DB10, 16 bytes long.
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{65} normal block at 0x0000026C0EE0D8E0, 16 bytes long.
Data: <à … ÷ > E0 02 85 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026C0EE0DF70, 16 bytes long.
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{63} normal block at 0x0000026C0EE0DE30, 16 bytes long.
Data: <p … ÷ > 70 04 85 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026C0EE0D520, 16 bytes long.
Data: < Àƒ ÷ > 18 C0 83 81 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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