Task 38596191

Name TYK2_A06_A01_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9727_2
Workunit 31552140
Created 24 Mar 2026, 11:11:43 UTC
Sent 24 Mar 2026, 11:11:47 UTC
Report deadline 29 Mar 2026, 11:11:47 UTC
Received 24 Mar 2026, 11:16:20 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 39 sec
CPU time 1 min 1 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 594.82 MB
Peak swap size 12.92 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>
20:13:11 (9436): wrapper (7.9.26016): starting
20:13:11 (9436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
20:13:13 (9436): Library/usr/bin/tar.exe exited; CPU time 0.078125
20:13:13 (9436): 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
20:14:37 (9436): C:/Windows/system32/cmd.exe exited; CPU time 60.968750
20:14:37 (9436): app exit status: 0x16
20:14:37 (9436): 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: 1699473 bytes.
Dumping objects ->
{3835402} normal block at 0x000001DF51235150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835391} normal block at 0x000001DF512350E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835380} normal block at 0x000001DF51234C10, 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 0x000001DF51234CF0, 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 0x000001DF51235070, 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 0x000001DF53236340, 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 0x000001DF51299E30, 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 0x000001DF5122D6C0, 8 bytes long.
 Data: <   Q&#223;   > 00 00 1A 51 DF 01 00 00 
{3834683} normal block at 0x000001DF51299D60, 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 0x000001DF5122D8F0, 8 bytes long.
 Data: < &#216;!Q&#223;   > F0 D8 21 51 DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001DF51221890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001DF51221AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001DF51235B80, 16 bytes long.
 Data: < k#Q&#223;           > E8 6B 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DF512360D0, 16 bytes long.
 Data: <&#192;k#Q&#223;           > C0 6B 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DF5122FEC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001DF51235FE0, 16 bytes long.
 Data: < k#Q&#223;           > 98 6B 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DF512367B0, 16 bytes long.
 Data: <pk#Q&#223;           > 70 6B 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DF51236170, 16 bytes long.
 Data: <Hk#Q&#223;           > 48 6B 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DF51236440, 16 bytes long.
 Data: < k#Q&#223;           > 20 6B 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DF51234DD0, 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 0x000001DF51235D10, 16 bytes long.
 Data: <&#200; !Q&#223;           > C8 E7 21 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DF51230280, 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 0x000001DF51236210, 16 bytes long.
 Data: <  !Q&#223;           > A0 E7 21 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DF51235B30, 16 bytes long.
 Data: <x !Q&#223;           > 78 E7 21 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DF51235BD0, 16 bytes long.
 Data: <P !Q&#223;           > 50 E7 21 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DF51236350, 16 bytes long.
 Data: <( !Q&#223;           > 28 E7 21 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DF51236800, 16 bytes long.
 Data: <  !Q&#223;           > 00 E7 21 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DF51235F90, 16 bytes long.
 Data: <&#216; !Q&#223;           > D8 E6 21 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DF5122FD40, 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 0x000001DF51235AE0, 16 bytes long.
 Data: <&#176; !Q&#223;           > B0 E6 21 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DF5121E6B0, 320 bytes long.
 Data: < Z#Q&#223;   @ "Q&#223;   > E0 5A 23 51 DF 01 00 00 40 FD 22 51 DF 01 00 00 
{278} normal block at 0x000001DF51236300, 16 bytes long.
 Data: < k#Q&#223;           > 00 6B 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DF51235EA0, 16 bytes long.
 Data: <&#216;j#Q&#223;           > D8 6A 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DF5122F740, 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 0x000001DF512362B0, 16 bytes long.
 Data: <&#176;j#Q&#223;           > B0 6A 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DF5122FF80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001DF51235E50, 16 bytes long.
 Data: < i#Q&#223;           > F8 69 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DF51235E00, 16 bytes long.
 Data: <&#208;i#Q&#223;           > D0 69 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DF51236080, 16 bytes long.
 Data: <&#168;i#Q&#223;           > A8 69 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DF51236260, 16 bytes long.
 Data: < i#Q&#223;           > 80 69 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DF51236710, 16 bytes long.
 Data: <Xi#Q&#223;           > 58 69 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DF51236490, 16 bytes long.
 Data: <0i#Q&#223;           > 30 69 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DF512365D0, 16 bytes long.
 Data: <@N#Q&#223;           > 40 4E 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DF51234E40, 40 bytes long.
 Data: <&#208;e#Q&#223;   @c#S&#223;   > D0 65 23 51 DF 01 00 00 40 63 23 53 DF 01 00 00 
{264} normal block at 0x000001DF512364E0, 16 bytes long.
 Data: < i#Q&#223;           > 10 69 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DF51235A40, 16 bytes long.
 Data: < h#Q&#223;           > E8 68 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DF5122FF20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001DF51235C70, 16 bytes long.
 Data: <&#192;h#Q&#223;           > C0 68 23 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DF512368C0, 992 bytes long.
 Data: <p\#Q&#223;     "Q&#223;   > 70 5C 23 51 DF 01 00 00 20 FF 22 51 DF 01 00 00 
{96} normal block at 0x000001DF5122F920, 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 0x000001DF5122D580, 16 bytes long.
 Data: <  "Q&#223;           > F0 05 22 51 DF 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001DF512205F0, 40 bytes long.
 Data: < &#213;"Q&#223;     "Q&#223;   > 80 D5 22 51 DF 01 00 00 20 F9 22 51 DF 01 00 00 
{71} normal block at 0x000001DF5122DD50, 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 0x000001DF5122DF80, 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 0x000001DF5122DE90, 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 0x000001DF5122DAD0, 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 0x000001DF5122DC10, 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 0x000001DF5122E2A0, 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 0x000001DF5122DDF0, 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 0x000001DF5122D490, 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 0x000001DF5122DA80, 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 0x000001DF5122DDA0, 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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