Task 38643194
| Name | shp2_A21_A16_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4459_1 |
| Workunit | 31589738 |
| Created | 7 May 2026, 11:05:37 UTC |
| Sent | 7 May 2026, 11:05:53 UTC |
| Report deadline | 12 May 2026, 11:05:53 UTC |
| Received | 7 May 2026, 20:03:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648094 |
| Run time | 1 min 7 sec |
| CPU time | 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,155.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 752.20 MB |
| Peak swap size | 13.07 GB |
| Peak disk usage | 1.52 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>
15:03:06 (2140): wrapper (7.9.26016): starting
15:03:06 (2140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
15:03:07 (2140): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:03:07 (2140): 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
15:03:39 (2140): C:/Windows/system32/cmd.exe exited; CPU time 24.625000
15:03:39 (2140): app exit status: 0x16
15:03:39 (2140): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 468273 bytes.
Dumping objects ->
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Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
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Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
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Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x0000028411787C80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x00000284117E4CE0, 235 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) : {3835478} normal block at 0x000002840F9DD800, 8 bytes long.
Data: < — „ > 00 00 97 0F 84 02 00 00
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Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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Data: <0$~ „ > 30 24 7E 11 84 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002840F9CF010, 260 bytes long.
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Data: <Ðö „ > D0 F6 9D 0F 84 02 00 00 00 00 00 00 00 00 00 00
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Data: <¨ö „ > A8 F6 9D 0F 84 02 00 00 00 00 00 00 00 00 00 00
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{283} normal block at 0x000002840F9E0530, 32 bytes long.
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{280} normal block at 0x000002840F9E4090, 16 bytes long.
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{279} normal block at 0x000002840F9E4A90, 16 bytes long.
Data: <àþœ „ > E0 FE 9C 0F 84 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002840F9E48B0, 16 bytes long.
Data: <¸þœ „ > B8 FE 9C 0F 84 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002840F9E4A40, 16 bytes long.
Data: < þœ „ > 90 FE 9C 0F 84 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002840F9E47C0, 16 bytes long.
Data: <hþœ „ > 68 FE 9C 0F 84 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002840F9E0890, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000002840F9E46D0, 16 bytes long.
Data: <@þœ „ > 40 FE 9C 0F 84 02 00 00 00 00 00 00 00 00 00 00
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{271} normal block at 0x000002840F9E49A0, 16 bytes long.
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{270} normal block at 0x000002840F9E0D70, 32 bytes long.
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{269} normal block at 0x000002840F9E4180, 16 bytes long.
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{267} normal block at 0x000002840F9E4C20, 16 bytes long.
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{266} normal block at 0x000002840F9E4AE0, 16 bytes long.
Data: <0õ „ > 30 F5 9D 0F 84 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002840F9E4900, 16 bytes long.
Data: < õ „ > 08 F5 9D 0F 84 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002840F9E4770, 16 bytes long.
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{263} normal block at 0x000002840F9E4680, 16 bytes long.
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{262} normal block at 0x000002840F9E40E0, 16 bytes long.
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{260} normal block at 0x000002840F9E49F0, 16 bytes long.
Data: < Äœ „ > 20 C4 9C 0F 84 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002840F9CC420, 40 bytes long.
Data: <ðIž „ |x „ > F0 49 9E 0F 84 02 00 00 80 7C 78 11 84 02 00 00
{258} normal block at 0x000002840F9E4810, 16 bytes long.
Data: <pô „ > 70 F4 9D 0F 84 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002840F9E4040, 16 bytes long.
Data: <Hô „ > 48 F4 9D 0F 84 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002840F9E0A10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000002840F9E4EA0, 16 bytes long.
Data: < ô „ > 20 F4 9D 0F 84 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002840F9DF420, 992 bytes long.
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{90} normal block at 0x000002840F9E0650, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000002840F9DD3F0, 16 bytes long.
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{88} normal block at 0x000002840F9CAEA0, 40 bytes long.
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{67} normal block at 0x000002840F9DD120, 16 bytes long.
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{66} normal block at 0x000002840F9DCCC0, 16 bytes long.
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{65} normal block at 0x000002840F9DCF90, 16 bytes long.
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{64} normal block at 0x000002840F9DD6C0, 16 bytes long.
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{63} normal block at 0x000002840F9DD4E0, 16 bytes long.
Data: <P (Åö > 50 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002840F9DC9A0, 16 bytes long.
Data: <0 (Åö > 30 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002840F9DD080, 16 bytes long.
Data: <à (Åö > E0 02 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002840F9DD620, 16 bytes long.
Data: < (Åö > 10 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002840F9DCBD0, 16 bytes long.
Data: <p (Åö > 70 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002840F9DD0D0, 16 bytes long.
Data: < À&Åö > 18 C0 26 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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