Task 38596195
| Name | TYK2_A10_A05_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND8930_2 |
| Workunit | 31552181 |
| Created | 24 Mar 2026, 11:12:18 UTC |
| Sent | 24 Mar 2026, 11:12:23 UTC |
| Report deadline | 29 Mar 2026, 11:12:23 UTC |
| Received | 24 Mar 2026, 11:18:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627320 |
| Run time | 2 min 20 sec |
| CPU time | 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 40,969.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 629.79 MB |
| Peak swap size | 25.00 GB |
| Peak disk usage | 2.79 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>
05:13:18 (30948): wrapper (7.9.26016): starting
05:13:18 (30948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A05_0.pdb
QB_A10_A05_0.xml
QB_A10_A05.inpcrd
QB_A10_A05_input.yaml
QB_A10_A05.pdb
QB_A10_A05.prmtop
QB_A10_A05_sys.xml
run.bat
run.sh
05:13:20 (30948): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:13:20 (30948): 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 'U:\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 'U:\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 "U:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "U:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "U:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "U:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "U:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "U:\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 "U:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "U:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "U:\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
05:14:18 (30948): C:/Windows/system32/cmd.exe exited; CPU time 34.203125
05:14:18 (30948): app exit status: 0x16
05:14:18 (30948): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 924374 bytes.
Dumping objects ->
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Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{3835261} normal block at 0x000002E064D8DF70, 48 bytes long.
Data: <HOME=U:\ProgramD> 48 4F 4D 45 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{3835250} normal block at 0x000002E064D8E4B0, 48 bytes long.
Data: <TMP=U:\ProgramDa> 54 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835239} normal block at 0x000002E064D8DE20, 48 bytes long.
Data: <TEMP=U:\ProgramD> 54 45 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x000002E064D8E590, 48 bytes long.
Data: <TMPDIR=U:\Progra> 54 4D 50 44 49 52 3D 55 3A 5C 50 72 6F 67 72 61
{3835197} normal block at 0x000002E064D8EDA0, 64 bytes long.
Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x000002E066D21940, 85 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) : {3835183} normal block at 0x000002E064D60060, 8 bytes long.
Data: < Ñdà > 00 00 D1 64 E0 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
{3833975} normal block at 0x000002E064D5F7F0, 8 bytes long.
Data: <°æÁfà > B0 E6 C1 66 E0 02 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000002E064D57610, 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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{301} normal block at 0x000002E064D64330, 32 bytes long.
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Data: <иÖdà > D0 B8 D6 64 E0 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002E064D6B0E0, 16 bytes long.
Data: <¨¸Ödà > A8 B8 D6 64 E0 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002E064D6ADC0, 16 bytes long.
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{295} normal block at 0x000002E064D6AFA0, 16 bytes long.
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{294} normal block at 0x000002E064D64B70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x000002E064D6B130, 16 bytes long.
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{291} normal block at 0x000002E064D6A730, 16 bytes long.
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{290} normal block at 0x000002E064D6AAF0, 16 bytes long.
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{289} normal block at 0x000002E064D6AAA0, 16 bytes long.
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{288} normal block at 0x000002E064D6B040, 16 bytes long.
Data: <À,Õdà > C0 2C D5 64 E0 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002E064D6A500, 16 bytes long.
Data: < ,Õdà > 98 2C D5 64 E0 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002E064D64A50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x000002E064D6AA50, 16 bytes long.
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{284} normal block at 0x000002E064D52C70, 320 bytes long.
Data: <PªÖdà PJÖdà > 50 AA D6 64 E0 02 00 00 50 4A D6 64 E0 02 00 00
{283} normal block at 0x000002E064D6A870, 16 bytes long.
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{282} normal block at 0x000002E064D6AA00, 16 bytes long.
Data: <8¸Ödà > 38 B8 D6 64 E0 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002E064D64FF0, 32 bytes long.
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{280} normal block at 0x000002E064D6A9B0, 16 bytes long.
Data: < ¸Ödà > 10 B8 D6 64 E0 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002E064D64DB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x000002E064D6AD70, 16 bytes long.
Data: <X·Ödà > 58 B7 D6 64 E0 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002E064D6AF50, 16 bytes long.
Data: <0·Ödà > 30 B7 D6 64 E0 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002E064D6A960, 16 bytes long.
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{275} normal block at 0x000002E064D6AC80, 16 bytes long.
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{274} normal block at 0x000002E064D6B360, 16 bytes long.
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{273} normal block at 0x000002E064D6B090, 16 bytes long.
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{271} normal block at 0x000002E064D6B310, 16 bytes long.
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{270} normal block at 0x000002E064D66D20, 40 bytes long.
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{269} normal block at 0x000002E064D6AB90, 16 bytes long.
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{268} normal block at 0x000002E064D6AB40, 16 bytes long.
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{267} normal block at 0x000002E064D642D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x000002E064D6A7D0, 16 bytes long.
Data: < ¶Ödà > 20 B6 D6 64 E0 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002E064D6B620, 992 bytes long.
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{101} normal block at 0x000002E064D64870, 32 bytes long.
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{99} normal block at 0x000002E064D66EE0, 40 bytes long.
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{77} normal block at 0x000002E064D60240, 16 bytes long.
Data: <@éÇ ö > 40 E9 C7 7F F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002E064D5FED0, 16 bytes long.
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{75} normal block at 0x000002E064D5F930, 16 bytes long.
Data: <ØWÄ ö > D8 57 C4 7F F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002E064D5FCF0, 16 bytes long.
Data: <P Ä ö > 50 04 C4 7F F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002E064D60330, 16 bytes long.
Data: <0 Ä ö > 30 04 C4 7F F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002E064D5F480, 16 bytes long.
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{71} normal block at 0x000002E064D5F840, 16 bytes long.
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{70} normal block at 0x000002E064D601F0, 16 bytes long.
Data: <p Ä ö > 70 04 C4 7F F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002E064D5F4D0, 16 bytes long.
Data: < ÀÂ ö > 18 C0 C2 7F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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