Task 38582025
| Name | JNK1_A24_A37_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND8392_0 |
| Workunit | 31546399 |
| Created | 12 Dec 2025, 19:27:03 UTC |
| Sent | 12 Dec 2025, 19:27:09 UTC |
| Report deadline | 17 Dec 2025, 19:27:09 UTC |
| Received | 13 Dec 2025, 10:28:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646090 |
| Run time | 5 hours 51 min 47 sec |
| CPU time | 5 hours 32 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,850.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 646.61 MB |
| Peak swap size | 6.87 GB |
| Peak disk usage | 3.48 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:35:27 (9724): wrapper (7.9.26016): starting
20:35:27 (9724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A37_0.pdb
QB_A24_A37_0.xml
QB_A24_A37_equil.pdb
QB_A24_A37.inpcrd
QB_A24_A37_input.yaml
QB_A24_A37_mdlambda.pdb
QB_A24_A37_min.pdb
QB_A24_A37_npt.pdb
QB_A24_A37_out_merged_nowater.pdb
QB_A24_A37.pdb
QB_A24_A37.prmtop
QB_A24_A37_sys.xml
QB_A24_A37_therm.pdb
run.bat
run.sh
20:35:45 (9724): Library/usr/bin/tar.exe exited; CPU time 0.156250
20:35:45 (9724): 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
02:26:47 (9724): C:/Windows/system32/cmd.exe exited; CPU time 19950.906250
02:26:47 (9724): app exit status: 0x16
02:26:47 (9724): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 390323207 bytes.
Dumping objects ->
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{3835184} normal block at 0x0000017A1F4D10D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x0000017A1F4D0FF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835162} normal block at 0x0000017A1F4D1220, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835151} normal block at 0x0000017A1F4D0F80, 48 bytes long.
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{3835120} normal block at 0x0000017A21125CE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835107} normal block at 0x0000017A1F4CDEB0, 8 bytes long.
Data: < ‹ z > 00 00 8B 1F 7A 01 00 00
{3833957} normal block at 0x0000017A1F4CDC80, 8 bytes long.
Data: <pÚK z > 70 DA 4B 1F 7A 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000017A1F4C0E60, 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: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{288} normal block at 0x0000017A1F4D5810, 16 bytes long.
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{287} normal block at 0x0000017A1F4D1140, 48 bytes long.
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{286} normal block at 0x0000017A1F4D5BD0, 16 bytes long.
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{285} normal block at 0x0000017A1F4D01D0, 32 bytes long.
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{284} normal block at 0x0000017A1F4D51D0, 16 bytes long.
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{281} normal block at 0x0000017A1F4D4F00, 16 bytes long.
Data: <0 L z > 30 0A 4C 1F 7A 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017A1F4D5180, 16 bytes long.
Data: < L z > 08 0A 4C 1F 7A 01 00 00 00 00 00 00 00 00 00 00
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{278} normal block at 0x0000017A1F4D4FF0, 16 bytes long.
Data: <¸ L z > B8 09 4C 1F 7A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017A1F4D0710, 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 0x0000017A1F4D5D60, 16 bytes long.
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{275} normal block at 0x0000017A1F4C0990, 320 bytes long.
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{274} normal block at 0x0000017A1F4D5AE0, 16 bytes long.
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{273} normal block at 0x0000017A1F4D53B0, 16 bytes long.
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{261} normal block at 0x0000017A1F4D1290, 40 bytes long.
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{256} normal block at 0x0000017A1F4D5EC0, 992 bytes long.
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Data: < ê?#ö > 80 EA 3F 23 F6 7F 00 00 00 00 00 00 00 00 00 00
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{67} normal block at 0x0000017A1F4CD690, 16 bytes long.
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{66} normal block at 0x0000017A1F4CE450, 16 bytes long.
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{65} normal block at 0x0000017A1F4CDF50, 16 bytes long.
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{64} normal block at 0x0000017A1F4CDAF0, 16 bytes long.
Data: <0 <#ö > 30 04 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000017A1F4CD8C0, 16 bytes long.
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{62} normal block at 0x0000017A1F4CDDC0, 16 bytes long.
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{61} normal block at 0x0000017A1F4CDC30, 16 bytes long.
Data: <p <#ö > 70 04 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000017A1F4CDA50, 16 bytes long.
Data: < À:#ö > 18 C0 3A 23 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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