Task 38645125
| Name | shp2_A01_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5374_4 |
| Workunit | 31589591 |
| Created | 13 May 2026, 0:27:02 UTC |
| Sent | 13 May 2026, 0:27:02 UTC |
| Report deadline | 18 May 2026, 0:27:02 UTC |
| Received | 13 May 2026, 14:12:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 400693 |
| Run time | 3 hours 58 min 36 sec |
| CPU time | 3 hours 49 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,172.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 722.20 MB |
| Peak swap size | 3.79 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
12:16:53 (4396): wrapper (7.9.26016): starting
12:16:53 (4396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
12:17:01 (4396): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:17:01 (4396): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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
16:12:11 (4396): C:/Windows/system32/cmd.exe exited; CPU time 13791.921875
16:12:11 (4396): app exit status: 0x16
16:12:11 (4396): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 156347823 bytes.
Dumping objects ->
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{3835121} normal block at 0x00000230EA7E0FE0, 48 bytes long.
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{3835110} normal block at 0x00000230EA7E1130, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835099} normal block at 0x00000230EA7E08E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835088} normal block at 0x00000230EA7E0B80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835046} normal block at 0x00000230E8EBE5C0, 145 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) : {3835043} normal block at 0x00000230E8E669C0, 8 bytes long.
Data: < âè0 > 00 00 E2 E8 30 02 00 00
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Data: <P"¡ê0 > 50 22 A1 EA 30 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000230E8E71890, 260 bytes long.
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{294} normal block at 0x00000230E8E6D190, 80 bytes long.
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{284} normal block at 0x00000230E8E6B910, 32 bytes long.
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{283} normal block at 0x00000230E8E72AB0, 16 bytes long.
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{281} normal block at 0x00000230E8E73500, 16 bytes long.
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{280} normal block at 0x00000230E8E727E0, 16 bytes long.
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{279} normal block at 0x00000230E8E734B0, 16 bytes long.
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{278} normal block at 0x00000230E8E73410, 16 bytes long.
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{277} normal block at 0x00000230E8E733C0, 16 bytes long.
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{276} normal block at 0x00000230E8E6B8B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000230E8E732D0, 16 bytes long.
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{273} normal block at 0x00000230E8E73370, 16 bytes long.
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{271} normal block at 0x00000230E8E6C5D0, 32 bytes long.
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{269} normal block at 0x00000230E8E6C3F0, 32 bytes long.
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{268} normal block at 0x00000230E8E72BF0, 16 bytes long.
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{267} normal block at 0x00000230E8E72BA0, 16 bytes long.
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{261} normal block at 0x00000230E8E73730, 16 bytes long.
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{260} normal block at 0x00000230E8E6D780, 40 bytes long.
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{257} normal block at 0x00000230E8E6C150, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000230E8E72F10, 16 bytes long.
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{255} normal block at 0x00000230E8E73BA0, 992 bytes long.
Data: < /çè0 PÁæè0 > 10 2F E7 E8 30 02 00 00 50 C1 E6 E8 30 02 00 00
{91} normal block at 0x00000230E8E6B7F0, 32 bytes long.
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{90} normal block at 0x00000230E8E66D80, 16 bytes long.
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{89} normal block at 0x00000230E8E6D630, 40 bytes long.
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{67} normal block at 0x00000230E8E66B00, 16 bytes long.
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{66} normal block at 0x00000230E8E67140, 16 bytes long.
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{65} normal block at 0x00000230E8E66FB0, 16 bytes long.
Data: <ØWù‡÷ > D8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000230E8E66F60, 16 bytes long.
Data: <P ù‡÷ > 50 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000230E8E66BA0, 16 bytes long.
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{62} normal block at 0x00000230E8E66E20, 16 bytes long.
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{61} normal block at 0x00000230E8E67780, 16 bytes long.
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{60} normal block at 0x00000230E8E67730, 16 bytes long.
Data: <p ù‡÷ > 70 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000230E8E66A10, 16 bytes long.
Data: < À÷‡÷ > 18 C0 F7 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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