Task 38643740

Name shp2_A11_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7692_5
Workunit 31589646
Created 7 May 2026, 18:20:17 UTC
Sent 7 May 2026, 18:20:30 UTC
Report deadline 12 May 2026, 18:20:30 UTC
Received 8 May 2026, 17:43:29 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 609955
Run time 1 hours 21 min 7 sec
CPU time 1 hours 19 min 46 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,593.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 779.18 MB
Peak swap size 10.07 GB
Peak disk usage 4.14 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>
01:23:58 (71576): wrapper (7.9.26016): starting
01:23:58 (71576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A13_0.pdb
QB_A11_A13_0.xml
QB_A11_A13.inpcrd
QB_A11_A13_input.yaml
QB_A11_A13.pdb
QB_A11_A13.prmtop
QB_A11_A13_sys.xml
run.bat
run.sh
01:24:00 (71576): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:24:00 (71576): 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 'D:\BOINC\slots\17\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 'D:\BOINC\slots\17\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 "D:\BOINC\slots\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\BOINC\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\BOINC\slots\17\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\17\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
02:41:38 (71576): C:/Windows/system32/cmd.exe exited; CPU time 4786.062500
02:41:38 (71576): app exit status: 0x16
02:41:38 (71576): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 92192573 bytes.
Dumping objects ->
{3835582} normal block at 0x00000272EBB15E20, 48 bytes long.
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{3835571} normal block at 0x00000272EDB86020, 32 bytes long.
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{3835560} normal block at 0x00000272EDB86380, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x00000272EDB85CC0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x00000272EDB85D20, 32 bytes long.
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{3835507} normal block at 0x00000272EBB15D40, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x00000272EBB7A1D0, 140 bytes long.
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..\api\boinc_api.cpp(309) : {3835493} normal block at 0x00000272EBB0E8A0, 8 bytes long.
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{3834771} normal block at 0x00000272EBB7AE00, 140 bytes long.
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{3834073} normal block at 0x00000272EBB0E850, 8 bytes long.
 Data: <&#176; &#175; r   > B0 E0 AF EB 72 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000272EBB01180, 260 bytes long.
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{301} normal block at 0x00000272EBB028D0, 80 bytes long.
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{300} normal block at 0x00000272EBB17000, 16 bytes long.
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{299} normal block at 0x00000272EBB16C40, 16 bytes long.
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{298} normal block at 0x00000272EBB10920, 32 bytes long.
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{297} normal block at 0x00000272EBB16FB0, 16 bytes long.
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{296} normal block at 0x00000272EBB16880, 16 bytes long.
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{295} normal block at 0x00000272EBB16BF0, 16 bytes long.
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{294} normal block at 0x00000272EBB16DD0, 16 bytes long.
 Data: <Pu&#177; r           > 50 75 B1 EB 72 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000272EBB15BF0, 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 0x00000272EBB16BA0, 16 bytes long.
 Data: <( &#176; r           > 28 1F B0 EB 72 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000272EBB10140, 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 0x00000272EBB16830, 16 bytes long.
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{288} normal block at 0x00000272EBB164C0, 16 bytes long.
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{287} normal block at 0x00000272EBB16AB0, 16 bytes long.
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{286} normal block at 0x00000272EBB16F60, 16 bytes long.
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{285} normal block at 0x00000272EBB16970, 16 bytes long.
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{284} normal block at 0x00000272EBB163D0, 16 bytes long.
 Data: <8 &#176; r           > 38 1E B0 EB 72 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000272EBB10C80, 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 0x00000272EBB16F10, 16 bytes long.
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{281} normal block at 0x00000272EBB01E10, 320 bytes long.
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{280} normal block at 0x00000272EBB16330, 16 bytes long.
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{279} normal block at 0x00000272EBB16D80, 16 bytes long.
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{278} normal block at 0x00000272EBB100E0, 32 bytes long.
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{277} normal block at 0x00000272EBB16D30, 16 bytes long.
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{276} normal block at 0x00000272EBB10080, 32 bytes long.
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{275} normal block at 0x00000272EBB16E20, 16 bytes long.
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{274} normal block at 0x00000272EBB16C90, 16 bytes long.
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{273} normal block at 0x00000272EBB16EC0, 16 bytes long.
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{272} normal block at 0x00000272EBB16E70, 16 bytes long.
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{271} normal block at 0x00000272EBB165B0, 16 bytes long.
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{270} normal block at 0x00000272EBB16A60, 16 bytes long.
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{268} normal block at 0x00000272EBB166A0, 16 bytes long.
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{267} normal block at 0x00000272EBB15C60, 40 bytes long.
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{266} normal block at 0x00000272EBB16CE0, 16 bytes long.
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{265} normal block at 0x00000272EBB16B50, 16 bytes long.
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{264} normal block at 0x00000272EBB10980, 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 0x00000272EBB166F0, 16 bytes long.
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{262} normal block at 0x00000272EBB172F0, 992 bytes long.
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{98} normal block at 0x00000272EBB0FFC0, 32 bytes long.
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{97} normal block at 0x00000272EBB0E490, 16 bytes long.
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{96} normal block at 0x00000272EBAFDC10, 40 bytes long.
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{73} normal block at 0x00000272EBB0E6C0, 16 bytes long.
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{72} normal block at 0x00000272EBB0E620, 16 bytes long.
 Data: <@ -&#206;            > 40 E9 2D CE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000272EBB0DB80, 16 bytes long.
 Data: < W*&#206;            > F8 57 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000272EBB0E300, 16 bytes long.
 Data: <&#216;W*&#206;            > D8 57 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000272EBB0DB30, 16 bytes long.
 Data: <P *&#206;            > 50 04 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000272EBB0E7B0, 16 bytes long.
 Data: <0 *&#206;            > 30 04 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000272EBB0E2B0, 16 bytes long.
 Data: <  *&#206;            > E0 02 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000272EBB0E5D0, 16 bytes long.
 Data: <  *&#206;            > 10 04 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000272EBB0E440, 16 bytes long.
 Data: <p *&#206;            > 70 04 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000272EBB0E4E0, 16 bytes long.
 Data: < &#192;(&#206;            > 18 C0 28 CE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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