Task 38643276

Name shp2_A10_A23_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3088_2
Workunit 31589640
Created 7 May 2026, 11:48:54 UTC
Sent 7 May 2026, 11:48:58 UTC
Report deadline 12 May 2026, 11:48:58 UTC
Received 7 May 2026, 11:59:53 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 641615
Run time 9 min 14 sec
CPU time 3 min 4 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 17,808.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 786.65 MB
Peak swap size 13.07 GB
Peak disk usage 4.07 GB

Stderr output

<core_client_version>8.2.4</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>
20:54:04 (35540): wrapper (7.9.26016): starting
20:54:05 (35540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
20:54:09 (35540): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:54:09 (35540): 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\30\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\30\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\30\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\30\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\30\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\30\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\30\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\30\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\30\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\30\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\30\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
20:58:44 (35540): C:/Windows/system32/cmd.exe exited; CPU time 184.593750
20:58:44 (35540): app exit status: 0x16
20:58:44 (35540): 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: 5554281 bytes.
Dumping objects ->
{3835342} normal block at 0x0000024BD41AA250, 48 bytes long.
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{3835331} normal block at 0x0000024BD41A9BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000024BD41A9F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x0000024BD41A9A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000024BD41AA020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x0000024BD6184F70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000024BD41DD6C0, 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) : {3835253} normal block at 0x0000024BD417C7A0, 8 bytes long.
 Data: <  J&#212;K   > 00 00 4A D4 4B 02 00 00 
{3834655} normal block at 0x0000024BD41DD2B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x0000024BD417BEE0, 8 bytes long.
 Data: < &#223; &#212;K   > 10 DF 16 D4 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000024BD4177260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024BD41778C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000024BD41870C0, 16 bytes long.
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{299} normal block at 0x0000024BD4186F80, 16 bytes long.
 Data: <pu &#212;K           > 70 75 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024BD4180360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000024BD4186490, 16 bytes long.
 Data: <Hu &#212;K           > 48 75 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024BD4186E40, 16 bytes long.
 Data: < u &#212;K           > 20 75 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024BD4186EE0, 16 bytes long.
 Data: < t &#212;K           > F8 74 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024BD4186B20, 16 bytes long.
 Data: <&#208;t &#212;K           > D0 74 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024BD4184BA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000024BD4186A80, 16 bytes long.
 Data: <x&#170; &#212;K           > 78 AA 17 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024BD4180120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000024BD4186F30, 16 bytes long.
 Data: <P&#170; &#212;K           > 50 AA 17 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024BD4187070, 16 bytes long.
 Data: <(&#170; &#212;K           > 28 AA 17 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024BD4186350, 16 bytes long.
 Data: < &#170; &#212;K           > 00 AA 17 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024BD4186CB0, 16 bytes long.
 Data: <&#216;&#169; &#212;K           > D8 A9 17 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024BD4186AD0, 16 bytes long.
 Data: <&#176;&#169; &#212;K           > B0 A9 17 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024BD4186C60, 16 bytes long.
 Data: < &#169; &#212;K           > 88 A9 17 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024BD41804E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000024BD4186440, 16 bytes long.
 Data: <`&#169; &#212;K           > 60 A9 17 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024BD417A960, 320 bytes long.
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{280} normal block at 0x0000024BD41863F0, 16 bytes long.
 Data: <&#176;t &#212;K           > B0 74 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024BD4186C10, 16 bytes long.
 Data: < t &#212;K           > 88 74 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024BD4180A20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000024BD4186580, 16 bytes long.
 Data: <`t &#212;K           > 60 74 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024BD4180780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000024BD41868F0, 16 bytes long.
 Data: <&#168;s &#212;K           > A8 73 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024BD4186DF0, 16 bytes long.
 Data: < s &#212;K           > 80 73 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024BD4186300, 16 bytes long.
 Data: <Xs &#212;K           > 58 73 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024BD4187020, 16 bytes long.
 Data: <0s &#212;K           > 30 73 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024BD4186BC0, 16 bytes long.
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{270} normal block at 0x0000024BD4186E90, 16 bytes long.
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{268} normal block at 0x0000024BD4186530, 16 bytes long.
 Data: <PJ &#212;K           > 50 4A 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024BD4184A50, 40 bytes long.
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{266} normal block at 0x0000024BD4186850, 16 bytes long.
 Data: <&#192;r &#212;K           > C0 72 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024BD41862B0, 16 bytes long.
 Data: < r &#212;K           > 98 72 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024BD417FBE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000024BD4186DA0, 16 bytes long.
 Data: <pr &#212;K           > 70 72 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024BD4187270, 992 bytes long.
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{98} normal block at 0x0000024BD41809C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000024BD417C340, 16 bytes long.
 Data: < H &#212;K           > 90 48 18 D4 4B 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000024BD4184890, 40 bytes long.
 Data: <@&#195; &#212;K   &#192;	 &#212;K   > 40 C3 17 D4 4B 02 00 00 C0 09 18 D4 4B 02 00 00 
{73} normal block at 0x0000024BD417CA20, 16 bytes long.
 Data: <   m            > 80 EA F4 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024BD417CAC0, 16 bytes long.
 Data: <@  m            > 40 E9 F4 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024BD417C3E0, 16 bytes long.
 Data: < W m            > F8 57 F1 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024BD417C250, 16 bytes long.
 Data: <&#216;W m            > D8 57 F1 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024BD417BCB0, 16 bytes long.
 Data: <P  m            > 50 04 F1 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024BD417BBC0, 16 bytes long.
 Data: <0  m            > 30 04 F1 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024BD417C700, 16 bytes long.
 Data: <   m            > E0 02 F1 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024BD417C660, 16 bytes long.
 Data: <   m            > 10 04 F1 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024BD417C5C0, 16 bytes long.
 Data: <p  m            > 70 04 F1 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024BD417C6B0, 16 bytes long.
 Data: < &#192; m            > 18 C0 EF 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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