Task 38643310
| Name | shp2_A16_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7941_1 |
| Workunit | 31589673 |
| Created | 7 May 2026, 12:11:55 UTC |
| Sent | 7 May 2026, 12:12:02 UTC |
| Report deadline | 12 May 2026, 12:12:02 UTC |
| Received | 7 May 2026, 20:40:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639137 |
| Run time | 39 min 14 sec |
| CPU time | 38 min 12 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,455.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 743.59 MB |
| Peak swap size | 8.41 GB |
| Peak disk usage | 2.82 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>
00:01:12 (81628): wrapper (7.9.26016): starting
00:01:12 (81628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
00:01:14 (81628): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:01:14 (81628): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
00:39:15 (81628): C:/Windows/system32/cmd.exe exited; CPU time 2292.640625
00:39:15 (81628): app exit status: 0x16
00:39:15 (81628): 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: 67907387 bytes.
Dumping objects ->
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{3835378} normal block at 0x00000285A7709E20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835367} normal block at 0x00000285A7709D40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835356} normal block at 0x00000285A7709410, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835345} normal block at 0x00000285A7709100, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835314} normal block at 0x00000285A94EA8C0, 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) : {3835301} normal block at 0x00000285A76DE070, 8 bytes long.
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{3833970} normal block at 0x00000285A76DD8A0, 8 bytes long.
Data: < ?T©… > 90 3F 54 A9 85 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000285A76E2E10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{290} normal block at 0x00000285A76E68A0, 16 bytes long.
Data: <(òl§… > 28 F2 6C A7 85 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000285A76E0140, 32 bytes long.
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{288} normal block at 0x00000285A76E5F90, 16 bytes long.
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{286} normal block at 0x00000285A76E6080, 16 bytes long.
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{285} normal block at 0x00000285A76E69E0, 16 bytes long.
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{284} normal block at 0x00000285A76E6170, 16 bytes long.
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{283} normal block at 0x00000285A76E5F40, 16 bytes long.
Data: <`ñl§… > 60 F1 6C A7 85 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000285A76E5CC0, 16 bytes long.
Data: <8ñl§… > 38 F1 6C A7 85 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000285A76DF840, 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 0x00000285A76E6990, 16 bytes long.
Data: < ñl§… > 10 F1 6C A7 85 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000285A76CF110, 320 bytes long.
Data: < in§… @øm§… > 90 69 6E A7 85 02 00 00 40 F8 6D A7 85 02 00 00
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{276} normal block at 0x00000285A76DFC00, 32 bytes long.
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{274} normal block at 0x00000285A76E00E0, 32 bytes long.
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{273} normal block at 0x00000285A76E6940, 16 bytes long.
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{272} normal block at 0x00000285A76E5DB0, 16 bytes long.
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{269} normal block at 0x00000285A76E5D10, 16 bytes long.
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{265} normal block at 0x00000285A76E07F0, 40 bytes long.
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{263} normal block at 0x00000285A76E6670, 16 bytes long.
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{262} normal block at 0x00000285A76E0080, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000285A76E65D0, 16 bytes long.
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{96} normal block at 0x00000285A76DFCC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000285A76DD7B0, 16 bytes long.
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{73} normal block at 0x00000285A76DDC10, 16 bytes long.
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{72} normal block at 0x00000285A76DD5D0, 16 bytes long.
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{71} normal block at 0x00000285A76DD6C0, 16 bytes long.
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{70} normal block at 0x00000285A76DD620, 16 bytes long.
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{69} normal block at 0x00000285A76DE0C0, 16 bytes long.
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{68} normal block at 0x00000285A76DE520, 16 bytes long.
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{67} normal block at 0x00000285A76DDCB0, 16 bytes long.
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{66} normal block at 0x00000285A76DD800, 16 bytes long.
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{65} normal block at 0x00000285A76DDB70, 16 bytes long.
Data: <p Ô ÷ > 70 04 D4 90 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000285A76DD670, 16 bytes long.
Data: < ÀÒ ÷ > 18 C0 D2 90 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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