Task 38581461
| Name | HIF2A_A27_A22_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND9586_0 |
| Workunit | 31545983 |
| Created | 12 Dec 2025, 10:49:00 UTC |
| Sent | 12 Dec 2025, 10:49:14 UTC |
| Report deadline | 17 Dec 2025, 10:49:14 UTC |
| Received | 12 Dec 2025, 23:53:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 630359 |
| Run time | 3 hours 2 min 33 sec |
| CPU time | 2 hours 54 min 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,400.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 480.66 MB |
| Peak swap size | 12.49 GB |
| Peak disk usage | 2.93 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>
13:50:48 (211608): wrapper (7.9.26016): starting
13:50:48 (211608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22_equil.pdb
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22_mdlambda.pdb
QB_A27_A22_min.pdb
QB_A27_A22_npt.pdb
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
QB_A27_A22_therm.pdb
run.bat
run.sh
13:50:49 (211608): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:50:49 (211608): 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\26\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\26\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\26\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\26\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\26\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\26\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\26\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\26\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\26\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\26\Lib\site-packages\atom_openmm\ommworker.py", line 409, in _worker_getenergy
(u1, u0, alchemicalEBias) = self.ommsystem.atmforce.getPerturbationEnergy(self.simulation.context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\26\Lib\site-packages\openmm\openmm.py", line 3920, in getPerturbationEnergy
val = _openmm.ATMForce_getPerturbationEnergy(self, context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
16:51:57 (211608): C:/Windows/system32/cmd.exe exited; CPU time 10461.140625
16:51:57 (211608): app exit status: 0x16
16:51:57 (211608): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 226967360 bytes.
Dumping objects ->
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{3835600} normal block at 0x0000022EC197CC00, 48 bytes long.
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{3835547} normal block at 0x0000022EC19DC1B0, 85 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) : {3835544} normal block at 0x0000022EBFCADD10, 8 bytes long.
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{3834735} normal block at 0x0000022EC19DD650, 85 bytes long.
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{288} normal block at 0x0000022EBFCB54B0, 16 bytes long.
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{286} normal block at 0x0000022EBFCB5280, 16 bytes long.
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{283} normal block at 0x0000022EBFCAFD00, 32 bytes long.
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{66} normal block at 0x0000022EBFCAD4F0, 16 bytes long.
Data: < ÀqVö > 18 C0 71 56 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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