Task 38643078
| Name | shp2_A20_A10_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6367_0 |
| Workunit | 31589696 |
| Created | 7 May 2026, 10:42:59 UTC |
| Sent | 7 May 2026, 10:43:10 UTC |
| Report deadline | 12 May 2026, 10:43:10 UTC |
| Received | 7 May 2026, 12:29:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632103 |
| Run time | 10 min 6 sec |
| CPU time | 9 min 13 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,331.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 758.53 MB |
| Peak swap size | 10.02 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
14:18:47 (2884): wrapper (7.9.26016): starting
14:18:47 (2884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
14:18:49 (2884): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:18:49 (2884): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
14:28:03 (2884): C:/Windows/system32/cmd.exe exited; CPU time 553.109375
14:28:03 (2884): app exit status: 0x16
14:28:03 (2884): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 6909789 bytes.
Dumping objects ->
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{3835318} normal block at 0x000001FD45A815D0, 48 bytes long.
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{3835307} normal block at 0x000001FD45A80990, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x000001FD45A80D80, 48 bytes long.
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{3835265} normal block at 0x000001FD45B2CA90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000001FD45A8DEA0, 140 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) : {3835251} normal block at 0x000001FD43E97140, 8 bytes long.
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Data: <p7«Eý > 70 37 AB 45 FD 01 00 00
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x000001FD43EA11D0, 260 bytes long.
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{298} normal block at 0x000001FD43E9B4D0, 48 bytes long.
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{297} normal block at 0x000001FD43EA2FD0, 16 bytes long.
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{295} normal block at 0x000001FD43EA2620, 16 bytes long.
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{292} normal block at 0x000001FD43EA28F0, 16 bytes long.
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{291} normal block at 0x000001FD43EA2C10, 16 bytes long.
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{289} normal block at 0x000001FD43EA2800, 16 bytes long.
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{288} normal block at 0x000001FD43E9CE90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{287} normal block at 0x000001FD43EA2580, 16 bytes long.
Data: < ½èCý > 10 BD E8 43 FD 01 00 00 00 00 00 00 00 00 00 00
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{282} normal block at 0x000001FD43EA2F80, 16 bytes long.
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{277} normal block at 0x000001FD43EA3070, 16 bytes long.
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{276} normal block at 0x000001FD43EA29E0, 16 bytes long.
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{271} normal block at 0x000001FD43EA2E90, 16 bytes long.
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{103} normal block at 0x000001FD43E9D0D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{102} normal block at 0x000001FD43E97280, 16 bytes long.
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{101} normal block at 0x000001FD43E9B9A0, 40 bytes long.
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{76} normal block at 0x000001FD43E97640, 16 bytes long.
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{75} normal block at 0x000001FD43E96BF0, 16 bytes long.
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{74} normal block at 0x000001FD43E96FB0, 16 bytes long.
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{73} normal block at 0x000001FD43E96970, 16 bytes long.
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{72} normal block at 0x000001FD43E97460, 16 bytes long.
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{71} normal block at 0x000001FD43E96A60, 16 bytes long.
Data: < Àítö > 18 C0 ED 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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