Task 38596105
| Name | TYK2_A04_A02_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6687_2 |
| Workunit | 31552116 |
| Created | 24 Mar 2026, 11:03:23 UTC |
| Sent | 24 Mar 2026, 11:03:30 UTC |
| Report deadline | 29 Mar 2026, 11:03:30 UTC |
| Received | 24 Mar 2026, 11:07:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 636749 |
| Run time | 2 min 12 sec |
| CPU time | 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 37,947.13 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 589.89 MB |
| Peak swap size | 12.90 GB |
| Peak disk usage | 1.44 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>
07:04:56 (34292): wrapper (7.9.26016): starting
07:04:56 (34292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
07:04:58 (34292): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:04:58 (34292): 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\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 'C:\ProgramData\BOINC\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 "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
07:05:56 (34292): C:/Windows/system32/cmd.exe exited; CPU time 34.343750
07:05:56 (34292): app exit status: 0x16
07:05:56 (34292): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 1462829 bytes.
Dumping objects ->
{3835226} normal block at 0x000002548CED8700, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x000002548CED8150, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x000002548CED8850, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x000002548CED8460, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x000002548CED83F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835151} normal block at 0x000002548ECBD3C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835140} normal block at 0x000002548ED188B0, 160 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) : {3835137} normal block at 0x000002548CECE600, 8 bytes long.
Data: < > T > 00 00 3E 8D 54 02 00 00
{3834540} normal block at 0x000002548ED19250, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000002548CECE2E0, 8 bytes long.
Data: <àåúŒT > E0 E5 FA 8C 54 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002548CEC6200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002548CEC4740, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000002548CED9770, 16 bytes long.
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{291} normal block at 0x000002548CED4750, 32 bytes long.
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{289} normal block at 0x000002548CED93B0, 16 bytes long.
Data: <ЛíŒT > D0 9B ED 8C 54 02 00 00 00 00 00 00 00 00 00 00
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{287} normal block at 0x000002548CED9720, 16 bytes long.
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{286} normal block at 0x000002548CED8540, 48 bytes long.
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{285} normal block at 0x000002548CED91D0, 16 bytes long.
Data: <ø-ìŒT > F8 2D EC 8C 54 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002548CED4D50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000002548CED9090, 16 bytes long.
Data: <Ð-ìŒT > D0 2D EC 8C 54 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002548CED9040, 16 bytes long.
Data: <¨-ìŒT > A8 2D EC 8C 54 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002548CED8B90, 16 bytes long.
Data: < -ìŒT > 80 2D EC 8C 54 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002548CED9450, 16 bytes long.
Data: <X-ìŒT > 58 2D EC 8C 54 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002548CED8FF0, 16 bytes long.
Data: <0-ìŒT > 30 2D EC 8C 54 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002548CED8FA0, 16 bytes long.
Data: < -ìŒT > 08 2D EC 8C 54 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002548CED4B70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000002548CED96D0, 16 bytes long.
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{274} normal block at 0x000002548CEC2CE0, 320 bytes long.
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{273} normal block at 0x000002548CED8F00, 16 bytes long.
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{272} normal block at 0x000002548CED8EB0, 16 bytes long.
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{271} normal block at 0x000002548CED4210, 32 bytes long.
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{270} normal block at 0x000002548CED8D20, 16 bytes long.
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{269} normal block at 0x000002548CED41B0, 32 bytes long.
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{268} normal block at 0x000002548CED9680, 16 bytes long.
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{267} normal block at 0x000002548CED8A00, 16 bytes long.
Data: <0šíŒT > 30 9A ED 8C 54 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002548CED8CD0, 16 bytes long.
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{265} normal block at 0x000002548CED9630, 16 bytes long.
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{264} normal block at 0x000002548CED9590, 16 bytes long.
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{263} normal block at 0x000002548CED95E0, 16 bytes long.
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{261} normal block at 0x000002548CED94F0, 16 bytes long.
Data: <à‡íŒT > E0 87 ED 8C 54 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002548CED87E0, 40 bytes long.
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{259} normal block at 0x000002548CED8C80, 16 bytes long.
Data: <p íŒT > 70 99 ED 8C 54 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002548CED8AA0, 16 bytes long.
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{257} normal block at 0x000002548CED4C30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000002548CED8F50, 16 bytes long.
Data: < íŒT > 20 99 ED 8C 54 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002548CED9920, 992 bytes long.
Data: <P íŒT 0LíŒT > 50 8F ED 8C 54 02 00 00 30 4C ED 8C 54 02 00 00
{91} normal block at 0x000002548CED44B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000002548CECE4C0, 16 bytes long.
Data: <°…íŒT > B0 85 ED 8C 54 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002548CED85B0, 40 bytes long.
Data: <ÀäìŒT °DíŒT > C0 E4 EC 8C 54 02 00 00 B0 44 ED 8C 54 02 00 00
{68} normal block at 0x000002548CECDC50, 16 bytes long.
Data: < êA0÷ > 80 EA 41 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002548CECDA20, 16 bytes long.
Data: <@éA0÷ > 40 E9 41 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002548CECDCA0, 16 bytes long.
Data: <øW>0÷ > F8 57 3E 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002548CECE100, 16 bytes long.
Data: <ØW>0÷ > D8 57 3E 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002548CECE240, 16 bytes long.
Data: <P >0÷ > 50 04 3E 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002548CECE7E0, 16 bytes long.
Data: <0 >0÷ > 30 04 3E 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002548CECE3D0, 16 bytes long.
Data: <à >0÷ > E0 02 3E 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002548CECE790, 16 bytes long.
Data: < >0÷ > 10 04 3E 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002548CECE510, 16 bytes long.
Data: <p >0÷ > 70 04 3E 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002548CECE560, 16 bytes long.
Data: < À<0÷ > 18 C0 3C 30 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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