Task 38611582
| Name | MCL1_A22_A24_r0_4-QUICO_ATM_OpenFF_MCL1-4-6-RND8948_0 |
| Workunit | 31564300 |
| Created | 15 Apr 2026, 21:04:07 UTC |
| Sent | 15 Apr 2026, 21:04:36 UTC |
| Report deadline | 20 Apr 2026, 21:04:36 UTC |
| Received | 16 Apr 2026, 21:49:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 625820 |
| Run time | 3 hours 20 min 53 sec |
| CPU time | 2 hours 57 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,332.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 481.40 MB |
| Peak swap size | 12.56 GB |
| Peak disk usage | 2.90 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>
13:26:58 (18620): wrapper (7.9.26016): starting
13:26:58 (18620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
13:26:59 (18620): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:26:59 (18620): 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
16:48:05 (18620): C:/Windows/system32/cmd.exe exited; CPU time 10678.578125
16:48:05 (18620): app exit status: 0x16
16:48:05 (18620): 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: 158334410 bytes.
Dumping objects ->
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{3835234} normal block at 0x00000213D5F60990, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835223} normal block at 0x00000213D5F61170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x00000213D5F614F0, 48 bytes long.
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{3835181} normal block at 0x00000213D600B340, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835170} normal block at 0x00000213D600C5F0, 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) : {3835167} normal block at 0x00000213D4407150, 8 bytes long.
Data: < 6Ô > 00 00 36 D4 13 02 00 00
{3834550} normal block at 0x00000213D600C550, 85 bytes long.
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Data: <@¦?Ô > 40 A6 3F D4 13 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000213D4410010, 260 bytes long.
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{291} normal block at 0x00000213D43F5C70, 80 bytes long.
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{283} normal block at 0x00000213D440B1B0, 48 bytes long.
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{282} normal block at 0x00000213D4411870, 16 bytes long.
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{280} normal block at 0x00000213D44119B0, 16 bytes long.
Data: <à[?Ô > E0 5B 3F D4 13 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000213D44116E0, 16 bytes long.
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{277} normal block at 0x00000213D4411690, 16 bytes long.
Data: < [?Ô > 90 5B 3F D4 13 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000213D4411460, 16 bytes long.
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{275} normal block at 0x00000213D44115F0, 16 bytes long.
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{274} normal block at 0x00000213D4411E10, 16 bytes long.
Data: < [?Ô > 18 5B 3F D4 13 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000213D440D130, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x00000213D4411DC0, 16 bytes long.
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{271} normal block at 0x00000213D43F5AF0, 320 bytes long.
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{262} normal block at 0x00000213D4411280, 16 bytes long.
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{256} normal block at 0x00000213D4411820, 16 bytes long.
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{255} normal block at 0x00000213D4411410, 16 bytes long.
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{254} normal block at 0x00000213D440D070, 32 bytes long.
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{88} normal block at 0x00000213D440D3D0, 32 bytes long.
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{87} normal block at 0x00000213D4406B10, 16 bytes long.
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{86} normal block at 0x00000213D440B6F0, 40 bytes long.
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{64} normal block at 0x00000213D4406CA0, 16 bytes long.
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{63} normal block at 0x00000213D4406A20, 16 bytes long.
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{62} normal block at 0x00000213D4406ED0, 16 bytes long.
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{61} normal block at 0x00000213D4406390, 16 bytes long.
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{60} normal block at 0x00000213D4406E80, 16 bytes long.
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{59} normal block at 0x00000213D4406E30, 16 bytes long.
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{58} normal block at 0x00000213D4406FC0, 16 bytes long.
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{57} normal block at 0x00000213D4406F70, 16 bytes long.
Data: <p ¼¤÷ > 70 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000213D4406DE0, 16 bytes long.
Data: < Àº¤÷ > 18 C0 BA A4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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