Task 38645201
| Name | shp2_A01_A05_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3583_8 |
| Workunit | 31589592 |
| Created | 14 May 2026, 23:17:12 UTC |
| Sent | 14 May 2026, 23:17:14 UTC |
| Report deadline | 19 May 2026, 23:17:14 UTC |
| Received | 14 May 2026, 23:19:04 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 13 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 | 752.09 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>
18:17:51 (10252): wrapper (7.9.26016): starting
18:17:51 (10252): 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
18:17:52 (10252): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:17:52 (10252): 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
18:18:30 (10252): C:/Windows/system32/cmd.exe exited; CPU time 24.937500
18:18:30 (10252): app exit status: 0x16
18:18:30 (10252): 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: 481753 bytes.
Dumping objects ->
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{3835551} normal block at 0x000002A4065D61A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835540} normal block at 0x000002A4065D63D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835529} normal block at 0x000002A4065D6360, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835498} normal block at 0x000002A40820B6A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835487} normal block at 0x000002A4065D4990, 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) : {3835484} normal block at 0x000002A4065CFD60, 8 bytes long.
Data: < U ¤ > 00 00 55 06 A4 02 00 00
{3834707} normal block at 0x000002A4065D4AC0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002A4065CFEA0, 8 bytes long.
Data: < ©_ ¤ > 90 A9 5F 06 A4 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A4065D1D80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002A4065C6DD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{293} normal block at 0x000002A4065D0970, 32 bytes long.
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{292} normal block at 0x000002A4065D4CE0, 16 bytes long.
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{291} normal block at 0x000002A4065D4C90, 16 bytes long.
Data: < _] ¤ > 00 5F 5D 06 A4 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A4065D50A0, 16 bytes long.
Data: <Ø^] ¤ > D8 5E 5D 06 A4 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A4065D4D30, 16 bytes long.
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{288} normal block at 0x000002A4065D6750, 48 bytes long.
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Data: <Ø \ ¤ > D8 9D 5C 06 A4 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A4065D0EB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002A4065D5640, 16 bytes long.
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{281} normal block at 0x000002A4065D54B0, 16 bytes long.
Data: <8 \ ¤ > 38 9D 5C 06 A4 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A4065D5190, 16 bytes long.
Data: < \ ¤ > 10 9D 5C 06 A4 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A4065D5280, 16 bytes long.
Data: <èœ\ ¤ > E8 9C 5C 06 A4 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A4065D0BB0, 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 0x000002A4065D5BE0, 16 bytes long.
Data: <Àœ\ ¤ > C0 9C 5C 06 A4 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A4065C9CC0, 320 bytes long.
Data: <à[] ¤ ° ] ¤ > E0 5B 5D 06 A4 02 00 00 B0 0B 5D 06 A4 02 00 00
{275} normal block at 0x000002A4065D57D0, 16 bytes long.
Data: < ^] ¤ > 90 5E 5D 06 A4 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002A4065D4DD0, 16 bytes long.
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{273} normal block at 0x000002A4065D0910, 32 bytes long.
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{272} normal block at 0x000002A4065D5000, 16 bytes long.
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{271} normal block at 0x000002A4065D0E50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002A4065D5B90, 16 bytes long.
Data: < ]] ¤ > 88 5D 5D 06 A4 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002A4065D52D0, 16 bytes long.
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{268} normal block at 0x000002A4065D50F0, 16 bytes long.
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{267} normal block at 0x000002A4065D4EC0, 16 bytes long.
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{266} normal block at 0x000002A4065D5460, 16 bytes long.
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{265} normal block at 0x000002A4065D4FB0, 16 bytes long.
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{263} normal block at 0x000002A4065D5140, 16 bytes long.
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{262} normal block at 0x000002A4065BED30, 40 bytes long.
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{261} normal block at 0x000002A4065D56E0, 16 bytes long.
Data: < \] ¤ > A0 5C 5D 06 A4 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A4065D5B40, 16 bytes long.
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{259} normal block at 0x000002A4065D10F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002A4065D5AF0, 16 bytes long.
Data: <P\] ¤ > 50 5C 5D 06 A4 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002A4065D5C50, 992 bytes long.
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{93} normal block at 0x000002A4065D0B50, 32 bytes long.
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{92} normal block at 0x000002A4065CF860, 16 bytes long.
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{91} normal block at 0x000002A4065BC4F0, 40 bytes long.
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{70} normal block at 0x000002A4065CFF90, 16 bytes long.
Data: < ê4"ö > 80 EA 34 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002A4065CFE50, 16 bytes long.
Data: <@é4"ö > 40 E9 34 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A4065CF3B0, 16 bytes long.
Data: <øW1"ö > F8 57 31 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A4065CFFE0, 16 bytes long.
Data: <ØW1"ö > D8 57 31 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A4065D0080, 16 bytes long.
Data: <P 1"ö > 50 04 31 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A4065CFB30, 16 bytes long.
Data: <0 1"ö > 30 04 31 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A4065CFF40, 16 bytes long.
Data: <à 1"ö > E0 02 31 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A4065CF900, 16 bytes long.
Data: < 1"ö > 10 04 31 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A4065D0260, 16 bytes long.
Data: <p 1"ö > 70 04 31 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A4065CFE00, 16 bytes long.
Data: < À/"ö > 18 C0 2F 22 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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