Task 38645074
| Name | shp2_A07_A24_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9684_3 |
| Workunit | 31589623 |
| Created | 12 May 2026, 10:53:54 UTC |
| Sent | 12 May 2026, 10:53:56 UTC |
| Report deadline | 17 May 2026, 10:53:56 UTC |
| Received | 12 May 2026, 11:07:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638240 |
| Run time | 11 min 40 sec |
| CPU time | 9 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,212.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 757.32 MB |
| Peak swap size | 13.02 GB |
| Peak disk usage | 4.01 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:57:24 (12176): wrapper (7.9.26016): starting
03:57:24 (12176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
03:57:32 (12176): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:57:32 (12176): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
04:07:31 (12176): C:/Windows/system32/cmd.exe exited; CPU time 574.187500
04:07:31 (12176): app exit status: 0x16
04:07:31 (12176): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 6734127 bytes.
Dumping objects ->
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{3835299} normal block at 0x00000264E40E4740, 48 bytes long.
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{3835288} normal block at 0x00000264E40E46D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x00000264E40E4CF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x00000264E40E4AC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x00000264E5D59CC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x00000264E5D6E380, 102 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) : {3835221} normal block at 0x00000264E40DA3A0, 8 bytes long.
Data: < äd > 00 00 05 E4 64 02 00 00
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Data: <Pª äd > 50 AA 10 E4 64 02 00 00
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{288} normal block at 0x00000264E40E4660, 48 bytes long.
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{287} normal block at 0x00000264E40E5810, 16 bytes long.
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{286} normal block at 0x00000264E40DFCD0, 32 bytes long.
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{285} normal block at 0x00000264E40E5270, 16 bytes long.
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{282} normal block at 0x00000264E40E5EA0, 16 bytes long.
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{280} normal block at 0x00000264E40E5360, 16 bytes long.
Data: <` äd > 60 8F 0D E4 64 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000264E40E5E00, 16 bytes long.
Data: <8 äd > 38 8F 0D E4 64 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000264E40DF850, 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 0x00000264E40E61C0, 16 bytes long.
Data: < äd > 10 8F 0D E4 64 02 00 00 00 00 00 00 00 00 00 00
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{268} normal block at 0x00000264E40E5860, 16 bytes long.
Data: <Èd äd > C8 64 0E E4 64 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000264E40E54A0, 16 bytes long.
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{262} normal block at 0x00000264E40E4900, 40 bytes long.
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{259} normal block at 0x00000264E40DF790, 32 bytes long.
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{257} normal block at 0x00000264E40E63E0, 992 bytes long.
Data: < Y äd ÷ äd > 00 59 0E E4 64 02 00 00 90 F7 0D E4 64 02 00 00
{93} normal block at 0x00000264E40E0630, 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 0x00000264E40DAF30, 16 bytes long.
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{69} normal block at 0x00000264E40DA710, 16 bytes long.
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{67} normal block at 0x00000264E40DAD50, 16 bytes long.
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{64} normal block at 0x00000264E40DA490, 16 bytes long.
Data: <à ÷ > E0 02 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000264E40DABC0, 16 bytes long.
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{62} normal block at 0x00000264E40DA440, 16 bytes long.
Data: <p ÷ > 70 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000264E40DA210, 16 bytes long.
Data: < À ÷ > 18 C0 7F 15 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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