Task 38643467
| Name | shp2_A20_A11_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0211_2 |
| Workunit | 31589699 |
| Created | 7 May 2026, 14:36:22 UTC |
| Sent | 7 May 2026, 14:36:30 UTC |
| Report deadline | 12 May 2026, 14:36:30 UTC |
| Received | 7 May 2026, 17:58:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 603872 |
| Run time | 3 hours 17 min 27 sec |
| CPU time | 3 hours 2 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,612.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 993.05 MB |
| Peak swap size | 7.44 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:39:06 (10360): wrapper (7.9.26016): starting
07:39:06 (10360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
07:39:17 (10360): Library/usr/bin/tar.exe exited; CPU time 0.171875
07:39:17 (10360): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
10:56:53 (10360): C:/Windows/system32/cmd.exe exited; CPU time 10978.859375
10:56:53 (10360): app exit status: 0x16
10:56:53 (10360): 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: 185103503 bytes.
Dumping objects ->
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{3835529} normal block at 0x0000026725E3DEA0, 48 bytes long.
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{3835518} normal block at 0x0000026725E3D960, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835507} normal block at 0x0000026724214C90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835496} normal block at 0x0000026724214C20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835465} normal block at 0x0000026725E89580, 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) : {3835452} normal block at 0x000002672420B160, 8 bytes long.
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Data: <°å.$g > B0 E5 2E 24 67 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000026724210930, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{292} normal block at 0x0000026724215E30, 16 bytes long.
Data: < ô $g > 88 F4 1F 24 67 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002672420F110, 32 bytes long.
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{290} normal block at 0x0000026724215980, 16 bytes long.
Data: <`ô $g > 60 F4 1F 24 67 02 00 00 00 00 00 00 00 00 00 00
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{286} normal block at 0x00000267242157F0, 16 bytes long.
Data: <èó $g > E8 F3 1F 24 67 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000267242163D0, 16 bytes long.
Data: <Àó $g > C0 F3 1F 24 67 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000267242164C0, 16 bytes long.
Data: < ó $g > 98 F3 1F 24 67 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002672420EE70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000026724216380, 16 bytes long.
Data: <pó $g > 70 F3 1F 24 67 02 00 00 00 00 00 00 00 00 00 00
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{279} normal block at 0x0000026724215CA0, 16 bytes long.
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Data: < i!$g > 00 69 21 24 67 02 00 00 00 00 00 00 00 00 00 00
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{268} normal block at 0x0000026724215750, 16 bytes long.
Data: < I!$g > 80 49 21 24 67 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026724214980, 40 bytes long.
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Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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{98} normal block at 0x000002672420EA50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000002672420AB70, 16 bytes long.
Data: < I!$g > 10 49 21 24 67 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000026724214910, 40 bytes long.
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{75} normal block at 0x000002672420B0C0, 16 bytes long.
Data: < êÔ ö > 80 EA D4 1E F6 7F 00 00 00 00 00 00 00 00 00 00
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{73} normal block at 0x000002672420A580, 16 bytes long.
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{71} normal block at 0x000002672420ACB0, 16 bytes long.
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{70} normal block at 0x000002672420B070, 16 bytes long.
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{68} normal block at 0x000002672420AC60, 16 bytes long.
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{67} normal block at 0x000002672420A4E0, 16 bytes long.
Data: <p Ñ ö > 70 04 D1 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002672420AA80, 16 bytes long.
Data: < ÀÏ ö > 18 C0 CF 1E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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