Task 38596100

Name TYK2_A11_A08_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND2693_0
Workunit 31552190
Created 24 Mar 2026, 11:03:02 UTC
Sent 24 Mar 2026, 11:03:07 UTC
Report deadline 29 Mar 2026, 11:03:07 UTC
Received 24 Mar 2026, 11:07:09 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 618393
Run time 2 min 37 sec
CPU time 52 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 36,218.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 598.83 MB
Peak swap size 12.93 GB
Peak disk usage 2.78 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>
20:04:32 (36812): wrapper (7.9.26016): starting
20:04:32 (36812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
20:04:34 (36812): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:04:34 (36812): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\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
20:05:53 (36812): C:/Windows/system32/cmd.exe exited; CPU time 52.562500
20:05:53 (36812): app exit status: 0x16
20:05:53 (36812): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 1508613 bytes.
Dumping objects ->
{3835402} normal block at 0x0000014CD25C1330, 48 bytes long.
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{3835391} normal block at 0x0000014CD25C1020, 48 bytes long.
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{3835380} normal block at 0x0000014CD25C0760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835369} normal block at 0x0000014CD05156B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835358} normal block at 0x0000014CD0515640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835327} normal block at 0x0000014CD26089A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x0000014CD0571450, 140 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) : {3835313} normal block at 0x0000014CD050DC70, 8 bytes long.
 Data: <   &#209;L   > 00 00 FE D1 4C 01 00 00 
{3834683} normal block at 0x0000014CD0571AD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834065} normal block at 0x0000014CD050E670, 8 bytes long.
 Data: <P|i&#210;L   > 50 7C 69 D2 4C 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000014CD05060A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000014CD0504D90, 80 bytes long.
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{298} normal block at 0x0000014CD0519730, 16 bytes long.
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{297} normal block at 0x0000014CD0519C30, 16 bytes long.
 Data: <0&#166;Q&#208;L           > 30 A6 51 D0 4C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014CD05133A0, 32 bytes long.
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{295} normal block at 0x0000014CD0519460, 16 bytes long.
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{294} normal block at 0x0000014CD0519500, 16 bytes long.
 Data: < &#165;Q&#208;L           > E0 A5 51 D0 4C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014CD05196E0, 16 bytes long.
 Data: <&#184;&#165;Q&#208;L           > B8 A5 51 D0 4C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014CD05199B0, 16 bytes long.
 Data: < &#165;Q&#208;L           > 90 A5 51 D0 4C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014CD05153A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000014CD0519D70, 16 bytes long.
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{289} normal block at 0x0000014CD0513A60, 32 bytes long.
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{288} normal block at 0x0000014CD0519410, 16 bytes long.
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{286} normal block at 0x0000014CD0519960, 16 bytes long.
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{285} normal block at 0x0000014CD05195A0, 16 bytes long.
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{284} normal block at 0x0000014CD0519870, 16 bytes long.
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{283} normal block at 0x0000014CD051A2C0, 16 bytes long.
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{282} normal block at 0x0000014CD0519EB0, 16 bytes long.
 Data: < .P&#208;L           > F8 2E 50 D0 4C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014CD0513E20, 32 bytes long.
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{280} normal block at 0x0000014CD0519BE0, 16 bytes long.
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{279} normal block at 0x0000014CD0502ED0, 320 bytes long.
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{278} normal block at 0x0000014CD051A270, 16 bytes long.
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{277} normal block at 0x0000014CD0519910, 16 bytes long.
 Data: <H&#165;Q&#208;L           > 48 A5 51 D0 4C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014CD0513880, 32 bytes long.
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{275} normal block at 0x0000014CD05193C0, 16 bytes long.
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{274} normal block at 0x0000014CD0513100, 32 bytes long.
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{273} normal block at 0x0000014CD0519B90, 16 bytes long.
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{272} normal block at 0x0000014CD051A1D0, 16 bytes long.
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{271} normal block at 0x0000014CD0519A00, 16 bytes long.
 Data: < &#164;Q&#208;L           > 18 A4 51 D0 4C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014CD051A180, 16 bytes long.
 Data: < &#163;Q&#208;L           > F0 A3 51 D0 4C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014CD05198C0, 16 bytes long.
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{268} normal block at 0x0000014CD0519AF0, 16 bytes long.
 Data: < &#163;Q&#208;L           > A0 A3 51 D0 4C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014CD0519FF0, 16 bytes long.
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{265} normal block at 0x0000014CD05154F0, 40 bytes long.
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{264} normal block at 0x0000014CD0519A50, 16 bytes long.
 Data: < &#163;Q&#208;L           > 80 A3 51 D0 4C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014CD051A220, 16 bytes long.
 Data: <X&#163;Q&#208;L           > 58 A3 51 D0 4C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014CD0513340, 32 bytes long.
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{261} normal block at 0x0000014CD0519690, 16 bytes long.
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{260} normal block at 0x0000014CD051A330, 992 bytes long.
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{96} normal block at 0x0000014CD05132E0, 32 bytes long.
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{95} normal block at 0x0000014CD050E580, 16 bytes long.
 Data: <&#176;OQ&#208;L           > B0 4F 51 D0 4C 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000014CD0514FB0, 40 bytes long.
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{71} normal block at 0x0000014CD050E490, 16 bytes long.
 Data: <  pH            > 80 EA 70 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014CD050D950, 16 bytes long.
 Data: <@ pH            > 40 E9 70 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014CD050E530, 16 bytes long.
 Data: < WmH            > F8 57 6D 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014CD050DBD0, 16 bytes long.
 Data: <&#216;WmH            > D8 57 6D 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014CD050E3A0, 16 bytes long.
 Data: <P mH            > 50 04 6D 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014CD050E3F0, 16 bytes long.
 Data: <0 mH            > 30 04 6D 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014CD050E260, 16 bytes long.
 Data: <  mH            > E0 02 6D 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014CD050DB30, 16 bytes long.
 Data: <  mH            > 10 04 6D 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014CD050DA40, 16 bytes long.
 Data: <p mH            > 70 04 6D 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014CD050DB80, 16 bytes long.
 Data: < &#192;kH            > 18 C0 6B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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