Task 38644377

Name shp2_A16_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7941_3
Workunit 31589673
Created 8 May 2026, 14:15:55 UTC
Sent 8 May 2026, 14:15:57 UTC
Report deadline 13 May 2026, 14:15:57 UTC
Received 8 May 2026, 14:22:14 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 645105
Run time 4 min 48 sec
CPU time 3 min 47 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 44,616.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 802.70 MB
Peak swap size 8.68 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.9</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>
23:16:49 (77140): wrapper (7.9.26016): starting
23:16:49 (77140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
23:16:50 (77140): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:16:50 (77140): 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
23:20:51 (77140): C:/Windows/system32/cmd.exe exited; CPU time 227.500000
23:20:51 (77140): app exit status: 0x16
23:20:51 (77140): 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: 7236879 bytes.
Dumping objects ->
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{3835588} normal block at 0x0000020FF4BE4CA0, 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 0x0000020FF4BE5100, 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 0x0000020FF2B17E20, 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 0x0000020FF2B17870, 48 bytes long.
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{3835524} normal block at 0x0000020FF4C5D8A0, 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 0x0000020FF4C72380, 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 0x0000020FF2B0E5A0, 8 bytes long.
 Data: <        > 00 00 02 F3 0F 02 00 00 
{3834778} normal block at 0x0000020FF4C71D50, 102 bytes long.
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{3834065} normal block at 0x0000020FF2B0EA00, 8 bytes long.
 Data: <&#192;x&#203;     > C0 78 CB F4 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020FF2B04F00, 260 bytes long.
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{299} normal block at 0x0000020FF2B05DD0, 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 0x0000020FF2B1A470, 16 bytes long.
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{297} normal block at 0x0000020FF2B1A3D0, 16 bytes long.
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{296} normal block at 0x0000020FF2B13E30, 32 bytes long.
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{295} normal block at 0x0000020FF2B19A20, 16 bytes long.
 Data: <&#168;&#168;&#177;             > A8 A8 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020FF2B1A330, 16 bytes long.
 Data: < &#168;&#177;             > 80 A8 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020FF2B197F0, 16 bytes long.
 Data: <X&#168;&#177;             > 58 A8 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020FF2B19AC0, 16 bytes long.
 Data: <0&#168;&#177;             > 30 A8 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020FF2B17A30, 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 0x0000020FF2B197A0, 16 bytes long.
 Data: < %&#176;             > 08 25 B0 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020FF2B13410, 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 0x0000020FF2B1A2E0, 16 bytes long.
 Data: < $&#176;             > E0 24 B0 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020FF2B1A290, 16 bytes long.
 Data: <&#184;$&#176;             > B8 24 B0 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020FF2B1A100, 16 bytes long.
 Data: < $&#176;             > 90 24 B0 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020FF2B19750, 16 bytes long.
 Data: <h$&#176;             > 68 24 B0 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020FF2B1A0B0, 16 bytes long.
 Data: <@$&#176;             > 40 24 B0 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020FF2B19FC0, 16 bytes long.
 Data: < $&#176;             > 18 24 B0 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020FF2B140D0, 32 bytes long.
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{280} normal block at 0x0000020FF2B19E30, 16 bytes long.
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{279} normal block at 0x0000020FF2B023F0, 320 bytes long.
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{278} normal block at 0x0000020FF2B19D40, 16 bytes long.
 Data: < &#168;&#177;             > 10 A8 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020FF2B1A1F0, 16 bytes long.
 Data: < &#167;&#177;             > E8 A7 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020FF2B13DD0, 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 0x0000020FF2B19CA0, 16 bytes long.
 Data: <&#192;&#167;&#177;             > C0 A7 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020FF2B13AD0, 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 0x0000020FF2B1A1A0, 16 bytes long.
 Data: < &#167;&#177;             > 08 A7 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020FF2B19C50, 16 bytes long.
 Data: < &#166;&#177;             > E0 A6 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020FF2B19930, 16 bytes long.
 Data: <&#184;&#166;&#177;             > B8 A6 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020FF2B19980, 16 bytes long.
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{269} normal block at 0x0000020FF2B19BB0, 16 bytes long.
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{268} normal block at 0x0000020FF2B1A240, 16 bytes long.
 Data: <@&#166;&#177;             > 40 A6 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020FF2B19D90, 16 bytes long.
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{265} normal block at 0x0000020FF2B17950, 40 bytes long.
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{264} normal block at 0x0000020FF2B19F70, 16 bytes long.
 Data: < &#166;&#177;             > 20 A6 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020FF2B19CF0, 16 bytes long.
 Data: < &#165;&#177;             > F8 A5 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020FF2B13A70, 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 0x0000020FF2B1A060, 16 bytes long.
 Data: <&#208;&#165;&#177;             > D0 A5 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020FF2B1A5D0, 992 bytes long.
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{96} normal block at 0x0000020FF2B13BF0, 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 0x0000020FF2B0E320, 16 bytes long.
 Data: <&#192;y&#177;             > C0 79 B1 F2 0F 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000020FF2B179C0, 40 bytes long.
 Data: <  &#176;      ;&#177;     > 20 E3 B0 F2 0F 02 00 00 F0 3B B1 F2 0F 02 00 00 
{71} normal block at 0x0000020FF2B0E550, 16 bytes long.
 Data: <   &#166;            > 80 EA 9A A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020FF2B0EA50, 16 bytes long.
 Data: <@  &#166;            > 40 E9 9A A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020FF2B0EDC0, 16 bytes long.
 Data: < W &#166;            > F8 57 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020FF2B0E280, 16 bytes long.
 Data: <&#216;W &#166;            > D8 57 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020FF2B0EAA0, 16 bytes long.
 Data: <P  &#166;            > 50 04 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020FF2B0EE10, 16 bytes long.
 Data: <0  &#166;            > 30 04 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020FF2B0E8C0, 16 bytes long.
 Data: <   &#166;            > E0 02 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020FF2B0E410, 16 bytes long.
 Data: <   &#166;            > 10 04 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020FF2B0EFF0, 16 bytes long.
 Data: <p  &#166;            > 70 04 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020FF2B0EF50, 16 bytes long.
 Data: < &#192; &#166;            > 18 C0 95 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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