Task 38644239
| Name | shp2_A18_A04_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4512_7 |
| Workunit | 31589680 |
| Created | 8 May 2026, 9:00:52 UTC |
| Sent | 8 May 2026, 9:00:55 UTC |
| Report deadline | 13 May 2026, 9:00:55 UTC |
| Received | 8 May 2026, 11:28:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506550 |
| Run time | 44 min 17 sec |
| CPU time | 44 min 17 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 924.73 MB |
| Peak swap size | 13.33 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:39:41 (18372): wrapper (7.9.26016): starting
03:39:41 (18372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
03:39:45 (18372): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:39:45 (18372): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
04:25:49 (18372): C:/Windows/system32/cmd.exe exited; CPU time 2657.265625
04:25:49 (18372): app exit status: 0x16
04:25:49 (18372): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 35002007 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: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x0000017C2300A400, 155 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) : {3835231} normal block at 0x0000017C22FDA7A0, 8 bytes long.
Data: < Q#| > 00 00 51 23 7C 01 00 00
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Data: < Dþ"| > 10 44 FE 22 7C 01 00 00
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{285} normal block at 0x0000017C22FE5E50, 16 bytes long.
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{283} normal block at 0x0000017C22FE59A0, 16 bytes long.
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{282} normal block at 0x0000017C22FE6580, 16 bytes long.
Data: <дü"| > D0 B4 FC 22 7C 01 00 00 00 00 00 00 00 00 00 00
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Data: <¨´ü"| > A8 B4 FC 22 7C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017C22FE5AE0, 16 bytes long.
Data: < ´ü"| > 80 B4 FC 22 7C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017C22FE5F90, 16 bytes long.
Data: <X´ü"| > 58 B4 FC 22 7C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000017C22FDEC70, 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 0x0000017C22FE58B0, 16 bytes long.
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{276} normal block at 0x0000017C22FCB430, 320 bytes long.
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{275} normal block at 0x0000017C22FE6530, 16 bytes long.
Data: <piþ"| > 70 69 FE 22 7C 01 00 00 00 00 00 00 00 00 00 00
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Data: <Hiþ"| > 48 69 FE 22 7C 01 00 00 00 00 00 00 00 00 00 00
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Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000017C22FE5C20, 16 bytes long.
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{271} normal block at 0x0000017C22FDEF10, 32 bytes long.
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{270} normal block at 0x0000017C22FE61C0, 16 bytes long.
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{269} normal block at 0x0000017C22FE5900, 16 bytes long.
Data: <@hþ"| > 40 68 FE 22 7C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000017C22FE5950, 16 bytes long.
Data: < hþ"| > 18 68 FE 22 7C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017C22FE5D60, 16 bytes long.
Data: <ðgþ"| > F0 67 FE 22 7C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017C22FE6300, 16 bytes long.
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{265} normal block at 0x0000017C22FE5DB0, 16 bytes long.
Data: < gþ"| > A0 67 FE 22 7C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000017C22FE5A90, 16 bytes long.
Data: < Nþ"| > 80 4E FE 22 7C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000017C22FE4E80, 40 bytes long.
Data: < Zþ"| 0¡à$| > 90 5A FE 22 7C 01 00 00 30 A1 E0 24 7C 01 00 00
{261} normal block at 0x0000017C22FE65D0, 16 bytes long.
Data: < gþ"| > 80 67 FE 22 7C 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000017C22FE5EF0, 16 bytes long.
Data: <Xgþ"| > 58 67 FE 22 7C 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000017C22FDE490, 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 0x0000017C22FE64E0, 16 bytes long.
Data: <0gþ"| > 30 67 FE 22 7C 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000017C22FE6730, 992 bytes long.
Data: <àdþ"| äý"| > E0 64 FE 22 7C 01 00 00 90 E4 FD 22 7C 01 00 00
{93} normal block at 0x0000017C22FDEEB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000017C22FDB2E0, 16 bytes long.
Data: <°Pþ"| > B0 50 FE 22 7C 01 00 00 00 00 00 00 00 00 00 00
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Data: < ê 8ö > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000017C22FDB1F0, 16 bytes long.
Data: <@é 8ö > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
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Data: <øW 8ö > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000017C22FDB1A0, 16 bytes long.
Data: <ØW 8ö > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000017C22FDA890, 16 bytes long.
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{65} normal block at 0x0000017C22FDB380, 16 bytes long.
Data: <0 8ö > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000017C22FDACF0, 16 bytes long.
Data: <à 8ö > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000017C22FDA9D0, 16 bytes long.
Data: < 8ö > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000017C22FDAE30, 16 bytes long.
Data: <p 8ö > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000017C22FDAB10, 16 bytes long.
Data: < À 8ö > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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