Task 38596137
| Name | TYK2_A04_A02_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND4224_1 |
| Workunit | 31552118 |
| Created | 24 Mar 2026, 11:05:43 UTC |
| Sent | 24 Mar 2026, 11:05:48 UTC |
| Report deadline | 29 Mar 2026, 11:05:48 UTC |
| Received | 24 Mar 2026, 11:08:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645105 |
| Run time | 1 min 13 sec |
| CPU time | 13 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,616.58 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 591.73 MB |
| Peak swap size | 8.13 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
���̃I�y���[�e�B���O �V�X�e���ł� (null) �͎��s����܂���B
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:06:41 (38824): wrapper (7.9.26016): starting
20:06:41 (38824): 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
20:06:42 (38824): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:06:42 (38824): 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
20:07:08 (38824): C:/Windows/system32/cmd.exe exited; CPU time 13.734375
20:07:08 (38824): app exit status: 0x16
20:07:08 (38824): 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: 795709 bytes.
Dumping objects ->
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{3835588} normal block at 0x0000021A5B8C4840, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835577} normal block at 0x0000021A5B8C4760, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835566} normal block at 0x0000021A597C79B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835555} normal block at 0x0000021A597C78D0, 48 bytes long.
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{3835524} normal block at 0x0000021A5B939C20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835513} normal block at 0x0000021A5B951CA0, 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) : {3835510} normal block at 0x0000021A597BE670, 8 bytes long.
Data: < ÕY > 00 00 D5 59 1A 02 00 00
{3834778} normal block at 0x0000021A5B9522D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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Data: < [ > 10 93 9C 5B 1A 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000021A597B5B70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000021A597B6240, 80 bytes long.
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{296} normal block at 0x0000021A597C3520, 32 bytes long.
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Data: < §|Y > 90 A7 7C 59 1A 02 00 00 00 00 00 00 00 00 00 00
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Data: <h§|Y > 68 A7 7C 59 1A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021A597C9CF0, 16 bytes long.
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{291} normal block at 0x0000021A597C7B00, 48 bytes long.
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{290} normal block at 0x0000021A597C9700, 16 bytes long.
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{289} normal block at 0x0000021A597C3EE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000021A597C9CA0, 16 bytes long.
Data: <P-{Y > 50 2D 7B 59 1A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021A597C96B0, 16 bytes long.
Data: <(-{Y > 28 2D 7B 59 1A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021A597C95C0, 16 bytes long.
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{284} normal block at 0x0000021A597C9660, 16 bytes long.
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{283} normal block at 0x0000021A597CA240, 16 bytes long.
Data: <°,{Y > B0 2C 7B 59 1A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021A597C9C50, 16 bytes long.
Data: < ,{Y > 88 2C 7B 59 1A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021A597C3E20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000021A597C9B60, 16 bytes long.
Data: <`,{Y > 60 2C 7B 59 1A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021A597B2C60, 320 bytes long.
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{278} normal block at 0x0000021A597C9980, 16 bytes long.
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{276} normal block at 0x0000021A597C3B80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000021A597C9C00, 16 bytes long.
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{273} normal block at 0x0000021A597CA3D0, 16 bytes long.
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{272} normal block at 0x0000021A597CA150, 16 bytes long.
Data: < ¥|Y > F0 A5 7C 59 1A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021A597C99D0, 16 bytes long.
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{265} normal block at 0x0000021A597C7A90, 40 bytes long.
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{264} normal block at 0x0000021A597C9E80, 16 bytes long.
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{263} normal block at 0x0000021A597C97A0, 16 bytes long.
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{262} normal block at 0x0000021A597C33A0, 32 bytes long.
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{261} normal block at 0x0000021A597C9F70, 16 bytes long.
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{260} normal block at 0x0000021A597CA4E0, 992 bytes long.
Data: <p |Y 3|Y > 70 9F 7C 59 1A 02 00 00 A0 33 7C 59 1A 02 00 00
{96} normal block at 0x0000021A597C3E80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000021A597BEE90, 16 bytes long.
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{71} normal block at 0x0000021A597BEC10, 16 bytes long.
Data: < a > 80 EA 9E 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021A597BE620, 16 bytes long.
Data: <@ a > 40 E9 9E 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021A597BEE40, 16 bytes long.
Data: < W a > F8 57 9B 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021A597BE530, 16 bytes long.
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{67} normal block at 0x0000021A597BE580, 16 bytes long.
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{66} normal block at 0x0000021A597BE800, 16 bytes long.
Data: <0 a > 30 04 9B 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021A597BE9E0, 16 bytes long.
Data: < a > E0 02 9B 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021A597BE300, 16 bytes long.
Data: < a > 10 04 9B 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021A597BE1C0, 16 bytes long.
Data: <p a > 70 04 9B 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021A597BEA80, 16 bytes long.
Data: < À a > 18 C0 99 61 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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