Task 38584780
| Name | JNK1_A20_A12_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND5070_0 |
| Workunit | 31548294 |
| Created | 18 Dec 2025, 0:18:50 UTC |
| Sent | 18 Dec 2025, 0:18:55 UTC |
| Report deadline | 23 Dec 2025, 0:18:55 UTC |
| Received | 18 Dec 2025, 3:00:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 597137 |
| Run time | 2 hours 37 min 58 sec |
| CPU time | 2 hours 31 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,775.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 696.24 MB |
| Peak swap size | 8.48 GB |
| Peak disk usage | 3.33 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:21:30 (6012): wrapper (7.9.26016): starting
18:21:30 (6012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A12_0.pdb
QB_A20_A12_0.xml
QB_A20_A12_equil.pdb
QB_A20_A12.inpcrd
QB_A20_A12_input.yaml
QB_A20_A12_mdlambda.pdb
QB_A20_A12_min.pdb
QB_A20_A12_npt.pdb
QB_A20_A12_out_merged_nowater.pdb
QB_A20_A12.pdb
QB_A20_A12.prmtop
QB_A20_A12_sys.xml
QB_A20_A12_therm.pdb
run.bat
run.sh
18:21:33 (6012): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:21:33 (6012): 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
20:58:18 (6012): C:/Windows/system32/cmd.exe exited; CPU time 9067.718750
20:58:18 (6012): app exit status: 0x16
20:58:18 (6012): called boinc_finish(195)
0 bytes in 0 Free Blocks.
766 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: 134985217 bytes.
Dumping objects ->
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{3835238} normal block at 0x00000214A91F7680, 48 bytes long.
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{3835227} normal block at 0x00000214A91F6FF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835216} normal block at 0x00000214A7500910, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
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Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835163} normal block at 0x00000214A74EEEA0, 255 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) : {3835160} normal block at 0x00000214A74FD0C0, 8 bytes long.
Data: < ֬ > 00 00 F7 A8 14 02 00 00
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Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x00000214A74FC530, 8 bytes long.
Data: <py#© > 70 79 23 A9 14 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000214A74EF3A0, 260 bytes long.
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{285} normal block at 0x00000214A7502D20, 16 bytes long.
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{284} normal block at 0x00000214A7500B40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x00000214A7502230, 16 bytes long.
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{281} normal block at 0x00000214A7502910, 16 bytes long.
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Data: < ³N§ > 08 B3 4E A7 14 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000214A7502CD0, 16 bytes long.
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{277} normal block at 0x00000214A75025A0, 16 bytes long.
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{276} normal block at 0x00000214A7502870, 16 bytes long.
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{275} normal block at 0x00000214A75023C0, 16 bytes long.
Data: <h²N§ > 68 B2 4E A7 14 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000214A74FE2C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x00000214A75026E0, 16 bytes long.
Data: <@²N§ > 40 B2 4E A7 14 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000214A74EB240, 320 bytes long.
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{269} normal block at 0x00000214A74FE260, 32 bytes long.
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{268} normal block at 0x00000214A7502C80, 16 bytes long.
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{264} normal block at 0x00000214A7502B90, 16 bytes long.
Data: < 5P§ > 98 35 50 A7 14 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000214A75021E0, 16 bytes long.
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{262} normal block at 0x00000214A7502140, 16 bytes long.
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{261} normal block at 0x00000214A7502BE0, 16 bytes long.
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{259} normal block at 0x00000214A7502190, 16 bytes long.
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{257} normal block at 0x00000214A7502370, 16 bytes long.
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{253} normal block at 0x00000214A75034B0, 992 bytes long.
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{89} normal block at 0x00000214A74FDF00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000214A74FD390, 16 bytes long.
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{65} normal block at 0x00000214A74FCF80, 16 bytes long.
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{64} normal block at 0x00000214A74FC670, 16 bytes long.
Data: <øW ºö > F8 57 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000214A74FC990, 16 bytes long.
Data: <ØW ºö > D8 57 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000214A74FCF30, 16 bytes long.
Data: <P ºö > 50 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000214A74FC7B0, 16 bytes long.
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{60} normal block at 0x00000214A74FC9E0, 16 bytes long.
Data: <à ºö > E0 02 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000214A74FCE90, 16 bytes long.
Data: < ºö > 10 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000214A74FD250, 16 bytes long.
Data: <p ºö > 70 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000214A74FC8F0, 16 bytes long.
Data: < À ºö > 18 C0 0C BA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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