Task 38644061
| Name | shp2_A21_A07_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8743_4 |
| Workunit | 31589731 |
| Created | 8 May 2026, 2:27:57 UTC |
| Sent | 8 May 2026, 2:28:00 UTC |
| Report deadline | 13 May 2026, 2:28:00 UTC |
| Received | 8 May 2026, 19:54:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652202 |
| Run time | 4 min 3 sec |
| CPU time | 3 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 85,040.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 761.64 MB |
| Peak swap size | 13.30 GB |
| Peak disk usage | 2.81 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>
20:49:49 (25464): wrapper (7.9.26016): starting
20:49:49 (25464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
20:49:50 (25464): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:49:50 (25464): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
20:53:12 (25464): C:/Windows/system32/cmd.exe exited; CPU time 188.156250
20:53:12 (25464): app exit status: 0x16
20:53:12 (25464): called boinc_finish(195)
0 bytes in 0 Free Blocks.
606 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: 3416205 bytes.
Dumping objects ->
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{3835647} normal block at 0x000002C587E87C30, 48 bytes long.
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{3835636} normal block at 0x000002C587E87760, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835625} normal block at 0x000002C587E87A70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835614} normal block at 0x000002C5860D4770, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835583} normal block at 0x000002C587DFE4A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835572} normal block at 0x000002C587E59E80, 175 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) : {3835569} normal block at 0x000002C5860CE850, 8 bytes long.
Data: < W†Å > 00 00 57 86 C5 02 00 00
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Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000002C5860CEA80, 8 bytes long.
Data: <ðjè‡Å > F0 6A E8 87 C5 02 00 00
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Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{290} normal block at 0x000002C5860D4230, 48 bytes long.
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{288} normal block at 0x000002C5860D6420, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002C5860DA9A0, 16 bytes long.
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{285} normal block at 0x000002C5860DAA90, 16 bytes long.
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{284} normal block at 0x000002C5860DA9F0, 16 bytes long.
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{283} normal block at 0x000002C5860DA8B0, 16 bytes long.
Data: <H4 †Å > 48 34 0C 86 C5 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C5860DAA40, 16 bytes long.
Data: < 4 †Å > 20 34 0C 86 C5 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002C5860DA860, 16 bytes long.
Data: <ø3 †Å > F8 33 0C 86 C5 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C5860D60C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002C5860DA810, 16 bytes long.
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{275} normal block at 0x000002C5860D6180, 32 bytes long.
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{273} normal block at 0x000002C5860D59A0, 32 bytes long.
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{272} normal block at 0x000002C5860DA4A0, 16 bytes long.
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{271} normal block at 0x000002C5860DA400, 16 bytes long.
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{270} normal block at 0x000002C5860DA270, 16 bytes long.
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{267} normal block at 0x000002C5860DA7C0, 16 bytes long.
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{265} normal block at 0x000002C5860DAAE0, 16 bytes long.
Data: < C †Å > 10 43 0D 86 C5 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002C5860D4310, 40 bytes long.
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{263} normal block at 0x000002C5860DA0E0, 16 bytes long.
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{262} normal block at 0x000002C5860DA720, 16 bytes long.
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{261} normal block at 0x000002C5860D6120, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002C5860DA040, 16 bytes long.
Data: <0­ †Å > 30 AD 0D 86 C5 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C5860DAD30, 992 bytes long.
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{95} normal block at 0x000002C5860D5CA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002C5860CE800, 16 bytes long.
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{93} normal block at 0x000002C5860D4850, 40 bytes long.
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{72} normal block at 0x000002C5860CE260, 16 bytes long.
Data: < ê… ÷ > 80 EA 85 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002C5860CEEE0, 16 bytes long.
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{70} normal block at 0x000002C5860CE580, 16 bytes long.
Data: <øW‚ ÷ > F8 57 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002C5860CEE90, 16 bytes long.
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{68} normal block at 0x000002C5860CE990, 16 bytes long.
Data: <P ‚ ÷ > 50 04 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C5860CE3A0, 16 bytes long.
Data: <0 ‚ ÷ > 30 04 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C5860CF0C0, 16 bytes long.
Data: <à ‚ ÷ > E0 02 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C5860CE7B0, 16 bytes long.
Data: < ‚ ÷ > 10 04 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C5860CEA30, 16 bytes long.
Data: <p ‚ ÷ > 70 04 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C5860CE670, 16 bytes long.
Data: < À ÷ > 18 C0 80 8D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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