Task 38643124
| Name | shp2_A22_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4115_0 |
| Workunit | 31589740 |
| Created | 7 May 2026, 10:47:05 UTC |
| Sent | 7 May 2026, 10:47:07 UTC |
| Report deadline | 12 May 2026, 10:47:07 UTC |
| Received | 7 May 2026, 13:23:07 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649352 |
| Run time | 4 min |
| CPU time | 2 min 12 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 24,126.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 837.08 MB |
| Peak swap size | 13.08 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:18:32 (11636): wrapper (7.9.26016): starting
07:18:32 (11636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
07:18:35 (11636): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:18:35 (11636): 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\32\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\32\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\32\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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\32\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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
07:21:20 (11636): C:/Windows/system32/cmd.exe exited; CPU time 132.203125
07:21:20 (11636): app exit status: 0x16
07:21:20 (11636): 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: 3258453 bytes.
Dumping objects ->
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{3835210} normal block at 0x000002913D364F10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835199} normal block at 0x000002913D364EA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835188} normal block at 0x000002913D364E30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835177} normal block at 0x000002913D3651B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835146} normal block at 0x000002913F0AA1C0, 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) : {3835133} normal block at 0x000002913D35E230, 8 bytes long.
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Data: < ëC=‘ > 80 EB 43 3D 91 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002913D351E80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{292} normal block at 0x000002913D3616C0, 32 bytes long.
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{287} normal block at 0x000002913D364B90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002913D365450, 16 bytes long.
Data: <È 5=‘ > C8 00 35 3D 91 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002913D362380, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002913D365FE0, 16 bytes long.
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{282} normal block at 0x000002913D365770, 16 bytes long.
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{281} normal block at 0x000002913D365F40, 16 bytes long.
Data: <P 5=‘ > 50 00 35 3D 91 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002913D365400, 16 bytes long.
Data: <( 5=‘ > 28 00 35 3D 91 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002913D3653B0, 16 bytes long.
Data: < 5=‘ > 00 00 35 3D 91 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002913D365B30, 16 bytes long.
Data: <Øÿ4=‘ > D8 FF 34 3D 91 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002913D362020, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002913D365EA0, 16 bytes long.
Data: <°ÿ4=‘ > B0 FF 34 3D 91 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002913D34FFB0, 320 bytes long.
Data: < ^6=‘ 6=‘ > A0 5E 36 3D 91 02 00 00 20 20 36 3D 91 02 00 00
{274} normal block at 0x000002913D365E50, 16 bytes long.
Data: <Àd6=‘ > C0 64 36 3D 91 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002913D365A90, 16 bytes long.
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{272} normal block at 0x000002913D361CC0, 32 bytes long.
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{271} normal block at 0x000002913D365680, 16 bytes long.
Data: <pd6=‘ > 70 64 36 3D 91 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002913D361780, 32 bytes long.
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{269} normal block at 0x000002913D3655E0, 16 bytes long.
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{268} normal block at 0x000002913D3661C0, 16 bytes long.
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{267} normal block at 0x000002913D3657C0, 16 bytes long.
Data: <hc6=‘ > 68 63 36 3D 91 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002913D365DB0, 16 bytes long.
Data: <@c6=‘ > 40 63 36 3D 91 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002913D365540, 16 bytes long.
Data: < c6=‘ > 18 63 36 3D 91 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002913D365BD0, 16 bytes long.
Data: <ðb6=‘ > F0 62 36 3D 91 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002913D365360, 16 bytes long.
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{261} normal block at 0x000002913D364FF0, 40 bytes long.
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{260} normal block at 0x000002913D365E00, 16 bytes long.
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{259} normal block at 0x000002913D3654F0, 16 bytes long.
Data: <¨b6=‘ > A8 62 36 3D 91 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002913D361C60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002913D365630, 16 bytes long.
Data: < b6=‘ > 80 62 36 3D 91 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002913D366280, 992 bytes long.
Data: <0V6=‘ ` 6=‘ > 30 56 36 3D 91 02 00 00 60 1C 36 3D 91 02 00 00
{92} normal block at 0x000002913D3615A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002913D35DE70, 16 bytes long.
Data: <pÅ4=‘ > 70 C5 34 3D 91 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002913D34C570, 40 bytes long.
Data: <pÞ5=‘   6=‘ > 70 DE 35 3D 91 02 00 00 A0 15 36 3D 91 02 00 00
{69} normal block at 0x000002913D35E050, 16 bytes long.
Data: < ê‡Ê÷ > 80 EA 87 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002913D35ED20, 16 bytes long.
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{67} normal block at 0x000002913D35EC30, 16 bytes long.
Data: <øW„Ê÷ > F8 57 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002913D35EBE0, 16 bytes long.
Data: <ØW„Ê÷ > D8 57 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002913D35EAF0, 16 bytes long.
Data: <P „Ê÷ > 50 04 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002913D35EAA0, 16 bytes long.
Data: <0 „Ê÷ > 30 04 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002913D35E410, 16 bytes long.
Data: <à „Ê÷ > E0 02 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002913D35EB40, 16 bytes long.
Data: < „Ê÷ > 10 04 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002913D35E8C0, 16 bytes long.
Data: <p „Ê÷ > 70 04 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002913D35E370, 16 bytes long.
Data: < À‚Ê÷ > 18 C0 82 CA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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