Task 38642053
| Name | p38_3_A27_A26_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND7956_1 |
| Workunit | 31585101 |
| Created | 4 May 2026, 13:01:05 UTC |
| Sent | 4 May 2026, 13:01:06 UTC |
| Report deadline | 9 May 2026, 13:01:06 UTC |
| Received | 4 May 2026, 15:11:08 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 588349 |
| Run time | 1 hours 54 min 30 sec |
| CPU time | 1 hours 54 min 30 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,429.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 740.11 MB |
| Peak swap size | 6.96 GB |
| Peak disk usage | 3.06 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>
09:03:20 (81744): wrapper (7.9.26016): starting
09:03:20 (81744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
09:03:31 (81744): Library/usr/bin/tar.exe exited; CPU time 0.125000
09:03:31 (81744): 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 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
11:09:16 (81744): C:/Windows/system32/cmd.exe exited; CPU time 6870.125000
11:09:16 (81744): app exit status: 0x16
11:09:16 (81744): called boinc_finish(195)
0 bytes in 0 Free Blocks.
732 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: 187796721 bytes.
Dumping objects ->
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{3835293} normal block at 0x000002D4FB1637F0, 48 bytes long.
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{3835282} normal block at 0x000002D4FB1638D0, 48 bytes long.
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{3835271} normal block at 0x000002D4FB163630, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835260} normal block at 0x000002D4FB163F60, 48 bytes long.
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{3835229} normal block at 0x000002D4FCE33000, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x000002D4FB12B2C0, 238 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) : {3835215} normal block at 0x000002D4FB140CE0, 8 bytes long.
Data: < ûÔ > 00 00 10 FB D4 02 00 00
{3834595} normal block at 0x000002D4FB12B190, 238 bytes long.
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{3833973} normal block at 0x000002D4FB140830, 8 bytes long.
Data: <ÀŸçüÔ > C0 9F E7 FC D4 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002D4FB12E820, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{297} normal block at 0x000002D4FB140240, 16 bytes long.
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{296} normal block at 0x000002D4FB1409C0, 16 bytes long.
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{295} normal block at 0x000002D4FB13A920, 48 bytes long.
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{293} normal block at 0x000002D4FB13ACD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000002D4FB140600, 16 bytes long.
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{290} normal block at 0x000002D4FB140060, 16 bytes long.
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{289} normal block at 0x000002D4FB13FE30, 16 bytes long.
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{288} normal block at 0x000002D4FB140970, 16 bytes long.
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{287} normal block at 0x000002D4FB140A60, 16 bytes long.
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{286} normal block at 0x000002D4FB140920, 16 bytes long.
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{285} normal block at 0x000002D4FB13B5D0, 32 bytes long.
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{282} normal block at 0x000002D4FB140BA0, 16 bytes long.
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{281} normal block at 0x000002D4FB140510, 16 bytes long.
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{278} normal block at 0x000002D4FB13AAF0, 32 bytes long.
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{276} normal block at 0x000002D4FB1408D0, 16 bytes long.
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{273} normal block at 0x000002D4FB1401F0, 16 bytes long.
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{270} normal block at 0x000002D4FB140880, 16 bytes long.
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{269} normal block at 0x000002D4FB13A220, 40 bytes long.
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{267} normal block at 0x000002D4FB140560, 16 bytes long.
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{266} normal block at 0x000002D4FB13B090, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000002D4FB1401A0, 16 bytes long.
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{264} normal block at 0x000002D4FB140D50, 992 bytes long.
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{100} normal block at 0x000002D4FB13AF70, 32 bytes long.
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{99} normal block at 0x000002D4FB12CCA0, 16 bytes long.
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{98} normal block at 0x000002D4FB13A3E0, 40 bytes long.
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{77} normal block at 0x000002D4FB12D420, 16 bytes long.
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{76} normal block at 0x000002D4FB12CAC0, 16 bytes long.
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{75} normal block at 0x000002D4FB12D790, 16 bytes long.
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{74} normal block at 0x000002D4FB12D3D0, 16 bytes long.
Data: <ØWGTö > D8 57 47 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002D4FB12D240, 16 bytes long.
Data: <P GTö > 50 04 47 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002D4FB12C980, 16 bytes long.
Data: <0 GTö > 30 04 47 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002D4FB12D1F0, 16 bytes long.
Data: <à GTö > E0 02 47 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002D4FB12D740, 16 bytes long.
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{69} normal block at 0x000002D4FB12D5B0, 16 bytes long.
Data: <p GTö > 70 04 47 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002D4FB12D330, 16 bytes long.
Data: < ÀETö > 18 C0 45 54 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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