Task 38643766
| Name | shp2_A20_A14_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0390_3 |
| Workunit | 31589708 |
| Created | 7 May 2026, 18:59:44 UTC |
| Sent | 7 May 2026, 18:59:51 UTC |
| Report deadline | 12 May 2026, 18:59:51 UTC |
| Received | 7 May 2026, 19:40:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639302 |
| Run time | 38 min 34 sec |
| CPU time | 35 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,739.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 743.24 MB |
| Peak swap size | 7.01 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
21:00:55 (4728): wrapper (7.9.26016): starting
21:00:55 (4728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A14_0.pdb
QB_A20_A14_0.xml
QB_A20_A14.inpcrd
QB_A20_A14_input.yaml
QB_A20_A14.pdb
QB_A20_A14.prmtop
QB_A20_A14_sys.xml
run.bat
run.sh
21:00:57 (4728): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:00:57 (4728): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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
21:38:26 (4728): C:/Windows/system32/cmd.exe exited; CPU time 2138.859375
21:38:26 (4728): app exit status: 0x16
21:38:26 (4728): 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: 27413483 bytes.
Dumping objects ->
{3835276} normal block at 0x0000024EAE6F07D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835265} normal block at 0x0000024EAE6F0D10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x0000024EAE6F0E60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835243} normal block at 0x0000024EAE6F15D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x0000024EAE6F1560, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835201} normal block at 0x0000024EAE79CB70, 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) : {3835188} normal block at 0x0000024EACB36F90, 8 bytes long.
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{3833947} normal block at 0x0000024EACB37620, 8 bytes long.
Data: <p‹s®N > 70 8B 73 AE 4E 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000024EACB418C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{282} normal block at 0x0000024EACB3BAD0, 48 bytes long.
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{281} normal block at 0x0000024EACB43800, 16 bytes long.
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{280} normal block at 0x0000024EACB3D7C0, 32 bytes long.
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{279} normal block at 0x0000024EACB43030, 16 bytes long.
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{277} normal block at 0x0000024EACB42A40, 16 bytes long.
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{276} normal block at 0x0000024EACB437B0, 16 bytes long.
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{275} normal block at 0x0000024EACB43210, 16 bytes long.
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{274} normal block at 0x0000024EACB43350, 16 bytes long.
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{273} normal block at 0x0000024EACB43760, 16 bytes long.
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{272} normal block at 0x0000024EACB3DA60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x0000024EACB42BD0, 16 bytes long.
Data: < &´¬N > 80 26 B4 AC 4E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024EACB42680, 320 bytes long.
Data: <Ð+´¬N `Ú³¬N > D0 2B B4 AC 4E 02 00 00 60 DA B3 AC 4E 02 00 00
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{267} normal block at 0x0000024EACB3D640, 32 bytes long.
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{266} normal block at 0x0000024EACB42AE0, 16 bytes long.
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{265} normal block at 0x0000024EACB3CF80, 32 bytes long.
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{263} normal block at 0x0000024EACB43670, 16 bytes long.
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{262} normal block at 0x0000024EACB435D0, 16 bytes long.
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{261} normal block at 0x0000024EACB42B30, 16 bytes long.
Data: < 9´¬N > 80 39 B4 AC 4E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024EACB42B80, 16 bytes long.
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{259} normal block at 0x0000024EACB43580, 16 bytes long.
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{257} normal block at 0x0000024EACB43530, 16 bytes long.
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{256} normal block at 0x0000024EACB3B6E0, 40 bytes long.
Data: <05´¬N pËy®N > 30 35 B4 AC 4E 02 00 00 70 CB 79 AE 4E 02 00 00
{255} normal block at 0x0000024EACB43080, 16 bytes long.
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{254} normal block at 0x0000024EACB434E0, 16 bytes long.
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{253} normal block at 0x0000024EACB3CF20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x0000024EACB42EA0, 16 bytes long.
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{251} normal block at 0x0000024EACB438C0, 992 bytes long.
Data: < .´¬N ϳ¬N > A0 2E B4 AC 4E 02 00 00 20 CF B3 AC 4E 02 00 00
{87} normal block at 0x0000024EACB3D940, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x0000024EACB37030, 16 bytes long.
Data: <`º³¬N > 60 BA B3 AC 4E 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000024EACB3BA60, 40 bytes long.
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{63} normal block at 0x0000024EACB37580, 16 bytes long.
Data: <@é’4ö > 40 E9 92 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024EACB36900, 16 bytes long.
Data: <øW 4ö > F8 57 8F 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024EACB36860, 16 bytes long.
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{60} normal block at 0x0000024EACB372B0, 16 bytes long.
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{59} normal block at 0x0000024EACB36E50, 16 bytes long.
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{58} normal block at 0x0000024EACB374E0, 16 bytes long.
Data: <à 4ö > E0 02 8F 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000024EACB36E00, 16 bytes long.
Data: < 4ö > 10 04 8F 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000024EACB36B80, 16 bytes long.
Data: <p 4ö > 70 04 8F 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000024EACB36720, 16 bytes long.
Data: < À 4ö > 18 C0 8D 34 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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