Task 38596127
| Name | TYK2_A15_A01_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND5444_0 |
| Workunit | 31552210 |
| Created | 24 Mar 2026, 11:04:28 UTC |
| Sent | 24 Mar 2026, 11:05:09 UTC |
| Report deadline | 29 Mar 2026, 11:05:09 UTC |
| Received | 24 Mar 2026, 11:07:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632144 |
| Run time | 1 min 3 sec |
| CPU time | 13 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,155.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 581.82 MB |
| Peak swap size | 6.78 GB |
| Peak disk usage | 1.42 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>
04:05:59 (98856): wrapper (7.9.26016): starting
04:05:59 (98856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
04:06:00 (98856): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:06:00 (98856): 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
04:06:26 (98856): C:/Windows/system32/cmd.exe exited; CPU time 13.937500
04:06:26 (98856): app exit status: 0x16
04:06:26 (98856): 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: 1015161 bytes.
Dumping objects ->
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{3835612} normal block at 0x0000023A9A768F90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835601} normal block at 0x0000023A9A7694D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835590} normal block at 0x0000023A9A7693F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835579} normal block at 0x0000023A9A769690, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835548} normal block at 0x0000023A9C36D620, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835537} normal block at 0x0000023A9C3844F0, 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) : {3835534} normal block at 0x0000023A9A75F780, 8 bytes long.
Data: < pš: > 00 00 70 9A 3A 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
{3833963} normal block at 0x0000023A9A75F1E0, 8 bytes long.
Data: <pCuš: > 70 43 75 9A 3A 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023A9A7572F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000023A9A755A90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{293} normal block at 0x0000023A9A76ABF0, 16 bytes long.
Data: <0¾vš: > 30 BE 76 9A 3A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023A9A76B370, 16 bytes long.
Data: < ¾vš: > 08 BE 76 9A 3A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023A9A76ABA0, 16 bytes long.
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{290} normal block at 0x0000023A9A769310, 48 bytes long.
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{289} normal block at 0x0000023A9A76AAB0, 16 bytes long.
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{288} normal block at 0x0000023A9A764F20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000023A9A76B730, 16 bytes long.
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{285} normal block at 0x0000023A9A76B320, 16 bytes long.
Data: <X¨vš: > 58 A8 76 9A 3A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023A9A76B2D0, 16 bytes long.
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{283} normal block at 0x0000023A9A76B230, 16 bytes long.
Data: < ¨vš: > 08 A8 76 9A 3A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023A9A76B870, 16 bytes long.
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{281} normal block at 0x0000023A9A76B6E0, 16 bytes long.
Data: <¸§vš: > B8 A7 76 9A 3A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023A9A765640, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000023A9A76AF60, 16 bytes long.
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{278} normal block at 0x0000023A9A76A790, 320 bytes long.
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{277} normal block at 0x0000023A9A76B190, 16 bytes long.
Data: <À½vš: > C0 BD 76 9A 3A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023A9A76B690, 16 bytes long.
Data: < ½vš: > 98 BD 76 9A 3A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023A9A765220, 32 bytes long.
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{274} normal block at 0x0000023A9A76B140, 16 bytes long.
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{273} normal block at 0x0000023A9A7653A0, 32 bytes long.
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{272} normal block at 0x0000023A9A76B000, 16 bytes long.
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{271} normal block at 0x0000023A9A76B0F0, 16 bytes long.
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{270} normal block at 0x0000023A9A76AFB0, 16 bytes long.
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{269} normal block at 0x0000023A9A76B5F0, 16 bytes long.
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{268} normal block at 0x0000023A9A76AD30, 16 bytes long.
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{267} normal block at 0x0000023A9A76AB50, 16 bytes long.
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{265} normal block at 0x0000023A9A76AB00, 16 bytes long.
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{264} normal block at 0x0000023A9A7690E0, 40 bytes long.
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{263} normal block at 0x0000023A9A76B1E0, 16 bytes long.
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{262} normal block at 0x0000023A9A76B780, 16 bytes long.
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{261} normal block at 0x0000023A9A764C80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000023A9A76AE70, 16 bytes long.
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{259} normal block at 0x0000023A9A76BB80, 992 bytes long.
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{95} normal block at 0x0000023A9A765100, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000023A9A75F230, 16 bytes long.
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{93} normal block at 0x0000023A9A769000, 40 bytes long.
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{72} normal block at 0x0000023A9A75F0A0, 16 bytes long.
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{71} normal block at 0x0000023A9A75F730, 16 bytes long.
Data: <@é aö > 40 E9 1C 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023A9A75FCD0, 16 bytes long.
Data: <øW aö > F8 57 19 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023A9A75F000, 16 bytes long.
Data: <ØW aö > D8 57 19 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023A9A75EEC0, 16 bytes long.
Data: <P aö > 50 04 19 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023A9A75F6E0, 16 bytes long.
Data: <0 aö > 30 04 19 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023A9A75F960, 16 bytes long.
Data: <à aö > E0 02 19 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023A9A75F640, 16 bytes long.
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{64} normal block at 0x0000023A9A75F5F0, 16 bytes long.
Data: <p aö > 70 04 19 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023A9A75F140, 16 bytes long.
Data: < À aö > 18 C0 17 61 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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