Task 38623564
| Name | p38_2_A02_A10_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND3206_0 |
| Workunit | 31574154 |
| Created | 21 Apr 2026, 16:20:25 UTC |
| Sent | 21 Apr 2026, 16:20:32 UTC |
| Report deadline | 26 Apr 2026, 16:20:32 UTC |
| Received | 22 Apr 2026, 5:31:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651386 |
| Run time | 2 hours 34 min 15 sec |
| CPU time | 2 hours 34 min 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,531.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 589.82 MB |
| Peak swap size | 10.02 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:02:47 (20460): wrapper (7.9.26016): starting
05:02:47 (20460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A10_0.pdb
QB_A02_A10_0.xml
QB_A02_A10.inpcrd
QB_A02_A10_input.yaml
QB_A02_A10.pdb
QB_A02_A10.prmtop
QB_A02_A10_sys.xml
run.bat
run.sh
05:02:48 (20460): Library/usr/bin/tar.exe exited; CPU time 381.500000
05:02:48 (20460): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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 "X:\BOINC_Data\02_9002\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\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
07:30:19 (20460): C:/Windows/system32/cmd.exe exited; CPU time 8873.531250
07:30:19 (20460): app exit status: 0x16
07:30:19 (20460): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 181910623 bytes.
Dumping objects ->
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{3835599} normal block at 0x00000233832CF980, 195 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) : {3835596} normal block at 0x000002338326E7B0, 8 bytes long.
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Data: < å%ƒ3 > 90 E5 25 83 33 02 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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{285} normal block at 0x0000023383271130, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000233832776F0, 16 bytes long.
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{282} normal block at 0x0000023383277F60, 16 bytes long.
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{281} normal block at 0x0000023383277650, 16 bytes long.
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{280} normal block at 0x00000233832779C0, 16 bytes long.
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{279} normal block at 0x0000023383277150, 16 bytes long.
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{278} normal block at 0x0000023383277B00, 16 bytes long.
Data: <¸ &ƒ3 > B8 0B 26 83 33 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023383270A10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000233832778D0, 16 bytes long.
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{271} normal block at 0x0000023383277CE0, 16 bytes long.
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Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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{256} normal block at 0x0000023383277FD0, 992 bytes long.
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{92} normal block at 0x00000233832708F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002338326EF80, 16 bytes long.
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Data: < êÆc÷ > 80 EA C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002338326E5D0, 16 bytes long.
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{67} normal block at 0x000002338326EE40, 16 bytes long.
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{66} normal block at 0x000002338326F340, 16 bytes long.
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{65} normal block at 0x000002338326F2F0, 16 bytes long.
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{64} normal block at 0x000002338326F3E0, 16 bytes long.
Data: <0 Ãc÷ > 30 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002338326ECB0, 16 bytes long.
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{62} normal block at 0x000002338326F430, 16 bytes long.
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{61} normal block at 0x000002338326EA80, 16 bytes long.
Data: <p Ãc÷ > 70 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002338326E850, 16 bytes long.
Data: < ÀÁc÷ > 18 C0 C1 63 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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