Task 38596135
| Name | TYK2_A08_A06_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6478_1 |
| Workunit | 31552153 |
| Created | 24 Mar 2026, 11:05:33 UTC |
| Sent | 24 Mar 2026, 11:05:40 UTC |
| Report deadline | 29 Mar 2026, 11:05:40 UTC |
| Received | 24 Mar 2026, 11:16:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 611060 |
| Run time | 2 min 19 sec |
| CPU time | 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,583.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 623.04 MB |
| Peak swap size | 12.93 GB |
| Peak disk usage | 1.52 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>
04:14:19 (85120): wrapper (7.9.26016): starting
04:14:19 (85120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
04:14:20 (85120): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:14:20 (85120): 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\32\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\32\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\32\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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\32\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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
04:15:19 (85120): C:/Windows/system32/cmd.exe exited; CPU time 41.796875
04:15:19 (85120): app exit status: 0x16
04:15:19 (85120): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 871105 bytes.
Dumping objects ->
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Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835489} normal block at 0x000002734B217160, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835478} normal block at 0x000002734B217240, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835467} normal block at 0x000002734B2170F0, 48 bytes long.
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
{3835425} normal block at 0x000002734D0A0C10, 102 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) : {3835421} normal block at 0x000002734B20F4C0, 8 bytes long.
Data: < rKs > 00 00 72 4B 73 02 00 00
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Data: <Ðh!Ks > D0 68 21 4B 73 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002734B2011F0, 260 bytes long.
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{280} normal block at 0x000002734B218300, 16 bytes long.
Data: <èí Ks > E8 ED 1F 4B 73 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002734B213000, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002734B218620, 16 bytes long.
Data: <Àí Ks > C0 ED 1F 4B 73 02 00 00 00 00 00 00 00 00 00 00
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{273} normal block at 0x000002734B2176D0, 16 bytes long.
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{262} normal block at 0x000002734B217C20, 16 bytes long.
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{94} normal block at 0x000002734B212CA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002734B20F6F0, 16 bytes long.
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{92} normal block at 0x000002734B2003E0, 40 bytes long.
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Data: <@éò ÷ > 40 E9 F2 07 F7 7F 00 00 00 00 00 00 00 00 00 00
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{67} normal block at 0x000002734B20F290, 16 bytes long.
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{66} normal block at 0x000002734B20FD30, 16 bytes long.
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{65} normal block at 0x000002734B20F880, 16 bytes long.
Data: <à ï ÷ > E0 02 EF 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002734B20F1A0, 16 bytes long.
Data: < ï ÷ > 10 04 EF 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002734B20F830, 16 bytes long.
Data: <p ï ÷ > 70 04 EF 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002734B20FBA0, 16 bytes long.
Data: < Àí ÷ > 18 C0 ED 07 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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