Task 38643651
| Name | shp2_A09_A08_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5706_6 |
| Workunit | 31589634 |
| Created | 7 May 2026, 16:56:54 UTC |
| Sent | 7 May 2026, 16:57:01 UTC |
| Report deadline | 12 May 2026, 16:57:01 UTC |
| Received | 7 May 2026, 17:04:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640732 |
| Run time | 5 min 53 sec |
| CPU time | 5 min 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 109,332.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 776.55 MB |
| Peak swap size | 13.44 GB |
| Peak disk usage | 2.81 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>
17:57:45 (23776): wrapper (7.9.26016): starting
17:57:45 (23776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
17:57:46 (23776): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:57:46 (23776): 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
18:02:59 (23776): C:/Windows/system32/cmd.exe exited; CPU time 343.953125
18:02:59 (23776): app exit status: 0x16
18:02:59 (23776): 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: 5747203 bytes.
Dumping objects ->
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{3835181} normal block at 0x0000024F3EC3C9D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835170} normal block at 0x0000024F3EC3D0D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835159} normal block at 0x0000024F3CF94DB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835148} normal block at 0x0000024F3CF94CD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835117} normal block at 0x0000024F3EC89340, 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) : {3835104} normal block at 0x0000024F3CF8DC10, 8 bytes long.
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Data: <ÀÙ÷<O > C0 D9 F7 3C 4F 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024F3CF807F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{291} normal block at 0x0000024F3CF95500, 16 bytes long.
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{289} normal block at 0x0000024F3CF94F00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000024F3CF95640, 16 bytes long.
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{287} normal block at 0x0000024F3CF911E0, 32 bytes long.
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{282} normal block at 0x0000024F3CF954B0, 16 bytes long.
Data: <xÿ÷<O > 78 FF F7 3C 4F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024F3CF95960, 16 bytes long.
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{280} normal block at 0x0000024F3CF955F0, 16 bytes long.
Data: <(ÿ÷<O > 28 FF F7 3C 4F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024F3CF90AC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000024F3CF95F50, 16 bytes long.
Data: < ÿ÷<O > 00 FF F7 3C 4F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024F3CF7FF00, 320 bytes long.
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{275} normal block at 0x0000024F3CF95C30, 16 bytes long.
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{266} normal block at 0x0000024F3CF95AF0, 16 bytes long.
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{263} normal block at 0x0000024F3CF94870, 40 bytes long.
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{93} normal block at 0x0000024F3CF8DD50, 16 bytes long.
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{66} normal block at 0x0000024F3CF8DEE0, 16 bytes long.
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{62} normal block at 0x0000024F3CF8DB70, 16 bytes long.
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Object dump complete.
</stderr_txt>
]]>
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