Task 38643931
| Name | shp2_A20_A10_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3780_4 |
| Workunit | 31589698 |
| Created | 7 May 2026, 23:17:04 UTC |
| Sent | 7 May 2026, 23:17:10 UTC |
| Report deadline | 12 May 2026, 23:17:10 UTC |
| Received | 8 May 2026, 1:42:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652359 |
| Run time | 1 hours 54 min 16 sec |
| CPU time | 1 hours 54 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,677.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.06 GB |
| Peak swap size | 7.39 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:46:49 (32232): wrapper (7.9.26016): starting
01:46:49 (32232): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
01:46:50 (32232): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:46:50 (32232): 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
03:40:27 (32232): C:/Windows/system32/cmd.exe exited; CPU time 6848.250000
03:40:27 (32232): app exit status: 0x16
03:40:27 (32232): 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: 132141485 bytes.
Dumping objects ->
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{3835556} normal block at 0x0000021C18A1DAB0, 48 bytes long.
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{3835545} normal block at 0x0000021C16DF52B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x0000021C16DF5240, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x0000021C16DF5320, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x0000021C18A6B880, 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) : {3835479} normal block at 0x0000021C16DEDBE0, 8 bytes long.
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{3833959} normal block at 0x0000021C16DEDAA0, 8 bytes long.
Data: <@è§ > 40 E8 A7 18 1C 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021C16DF2480, 260 bytes long.
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Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000021C16DF5EF0, 16 bytes long.
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{286} normal block at 0x0000021C16DEFDB0, 32 bytes long.
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{285} normal block at 0x0000021C16DF5F90, 16 bytes long.
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{283} normal block at 0x0000021C16DF6300, 16 bytes long.
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{282} normal block at 0x0000021C16DF6440, 16 bytes long.
Data: <ÐõÝ > D0 F5 DD 16 1C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021C16DF6A80, 16 bytes long.
Data: <¨õÝ > A8 F5 DD 16 1C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021C16DF6210, 16 bytes long.
Data: < õÝ > 80 F5 DD 16 1C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021C16DF61C0, 16 bytes long.
Data: <XõÝ > 58 F5 DD 16 1C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021C16DEFF90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000021C16DF6620, 16 bytes long.
Data: <0õÝ > 30 F5 DD 16 1C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021C16DDF530, 320 bytes long.
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{275} normal block at 0x0000021C16DF5E50, 16 bytes long.
Data: <Ppß > 50 70 DF 16 1C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021C16DF6710, 16 bytes long.
Data: <(pß > 28 70 DF 16 1C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021C16DEF990, 32 bytes long.
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{272} normal block at 0x0000021C16DF6BC0, 16 bytes long.
Data: < pß > 00 70 DF 16 1C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021C16DEF8D0, 32 bytes long.
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{270} normal block at 0x0000021C16DF68F0, 16 bytes long.
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{267} normal block at 0x0000021C16DF6760, 16 bytes long.
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{266} normal block at 0x0000021C16DF6C60, 16 bytes long.
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{265} normal block at 0x0000021C16DF5F40, 16 bytes long.
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{263} normal block at 0x0000021C16DF6170, 16 bytes long.
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{262} normal block at 0x0000021C16DF56A0, 40 bytes long.
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{259} normal block at 0x0000021C16DEFAB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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{93} normal block at 0x0000021C16DF06B0, 32 bytes long.
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{92} normal block at 0x0000021C16DEDF50, 16 bytes long.
Data: <ÀñÝ > C0 F1 DD 16 1C 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000021C16DDF1C0, 40 bytes long.
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{68} normal block at 0x0000021C16DEDFF0, 16 bytes long.
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{67} normal block at 0x0000021C16DEDF00, 16 bytes long.
Data: <ØWhÄ÷ > D8 57 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021C16DEDA50, 16 bytes long.
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{65} normal block at 0x0000021C16DEE1D0, 16 bytes long.
Data: <0 hÄ÷ > 30 04 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021C16DED8C0, 16 bytes long.
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{63} normal block at 0x0000021C16DEDD20, 16 bytes long.
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{62} normal block at 0x0000021C16DEE090, 16 bytes long.
Data: <p hÄ÷ > 70 04 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021C16DEE040, 16 bytes long.
Data: < ÀfÄ÷ > 18 C0 66 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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