Task 38643365
| Name | shp2_A08_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7603_4 |
| Workunit | 31589631 |
| Created | 7 May 2026, 12:58:32 UTC |
| Sent | 7 May 2026, 12:58:37 UTC |
| Report deadline | 12 May 2026, 12:58:37 UTC |
| Received | 7 May 2026, 13:23:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 625507 |
| Run time | 23 min |
| CPU time | 18 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 24,403.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 940.93 MB |
| Peak swap size | 13.34 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:00:32 (14072): wrapper (7.9.26016): starting
09:00:32 (14072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
09:00:35 (14072): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:00:35 (14072): 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 'F:\ProgramData\BOINC\slots\42\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 'F:\ProgramData\BOINC\slots\42\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 "F:\ProgramData\BOINC\slots\42\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "F:\ProgramData\BOINC\slots\42\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "F:\ProgramData\BOINC\slots\42\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "F:\ProgramData\BOINC\slots\42\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "F:\ProgramData\BOINC\slots\42\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\42\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\42\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\42\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\42\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
09:21:44 (14072): C:/Windows/system32/cmd.exe exited; CPU time 1118.609375
09:21:44 (14072): app exit status: 0x16
09:21:44 (14072): 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: 19976679 bytes.
Dumping objects ->
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{3835170} normal block at 0x00000208A35B68B0, 48 bytes long.
Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835159} normal block at 0x00000208A35B5C00, 48 bytes long.
Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835148} normal block at 0x00000208A35B5EA0, 48 bytes long.
Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61
{3835117} normal block at 0x00000208A351BC80, 64 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835104} normal block at 0x00000208A17975F0, 8 bytes long.
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Data: < ꇡ > 90 EA 87 A1 08 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000208A17A12F0, 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: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
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{280} normal block at 0x00000208A17A29C0, 16 bytes long.
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{277} normal block at 0x00000208A17A3050, 16 bytes long.
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{276} normal block at 0x00000208A179C150, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000208A17A2290, 16 bytes long.
Data: <`\x¡ > 60 5C 78 A1 08 02 00 00 00 00 00 00 00 00 00 00
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Data: < "z¡ PÁy¡ > 90 22 7A A1 08 02 00 00 50 C1 79 A1 08 02 00 00
{273} normal block at 0x00000208A17A2B00, 16 bytes long.
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{257} normal block at 0x00000208A179CED0, 32 bytes long.
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{90} normal block at 0x00000208A1797690, 16 bytes long.
Data: <Àày¡ > C0 E0 79 A1 08 02 00 00 00 00 00 00 00 00 00 00
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{64} normal block at 0x00000208A1797EB0, 16 bytes long.
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{60} normal block at 0x00000208A17982C0, 16 bytes long.
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{59} normal block at 0x00000208A1797910, 16 bytes long.
Data: < Àæ ÷ > 18 C0 E6 1F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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