Task 38644132

Name shp2_A20_A03_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9611_5
Workunit 31589687
Created 8 May 2026, 5:22:29 UTC
Sent 8 May 2026, 5:22:34 UTC
Report deadline 13 May 2026, 5:22:34 UTC
Received 8 May 2026, 6:26:06 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 630874
Run time 58 min 36 sec
CPU time 56 min 43 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 14,566.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 820.07 MB
Peak swap size 8.51 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>
14:27:50 (23996): wrapper (7.9.26016): starting
14:27:50 (23996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
14:28:00 (23996): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:28:00 (23996): 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
15:24:37 (23996): C:/Windows/system32/cmd.exe exited; CPU time 3403.046875
15:24:37 (23996): app exit status: 0x16
15:24:37 (23996): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 58982655 bytes.
Dumping objects ->
{3835988} normal block at 0x0000025E1889D410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835977} normal block at 0x0000025E16704EF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835966} normal block at 0x0000025E16704C50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835955} normal block at 0x0000025E16704FD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835944} normal block at 0x0000025E16704E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835913} normal block at 0x0000025E188EA0A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835900} normal block at 0x0000025E166FD920, 8 bytes long.
 Data: <  &#193; ^   > 00 00 C1 16 5E 02 00 00 
{3834061} normal block at 0x0000025E166FDAB0, 8 bytes long.
 Data: <  } ^   > 10 EB 7D 16 5E 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025E16701710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025E166F6FC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000025E16705A80, 16 bytes long.
 Data: <(np ^           > 28 6E 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025E167065C0, 16 bytes long.
 Data: < np ^           > 00 6E 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025E166FFBE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000025E16706020, 16 bytes long.
 Data: <&#216;mp ^           > D8 6D 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025E16706660, 16 bytes long.
 Data: <&#176;mp ^           > B0 6D 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025E167068E0, 16 bytes long.
 Data: < mp ^           > 88 6D 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025E16706160, 16 bytes long.
 Data: <`mp ^           > 60 6D 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025E16704DA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000025E16706110, 16 bytes long.
 Data: <&#168;&#183;n ^           > A8 B7 6E 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025E166FF640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000025E16706840, 16 bytes long.
 Data: < &#183;n ^           > 80 B7 6E 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025E16706340, 16 bytes long.
 Data: <X&#183;n ^           > 58 B7 6E 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025E16705E40, 16 bytes long.
 Data: <0&#183;n ^           > 30 B7 6E 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025E16705DF0, 16 bytes long.
 Data: < &#183;n ^           > 08 B7 6E 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025E167066B0, 16 bytes long.
 Data: < &#182;n ^           > E0 B6 6E 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025E16706200, 16 bytes long.
 Data: <&#184;&#182;n ^           > B8 B6 6E 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025E166FFD00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000025E167059E0, 16 bytes long.
 Data: < &#182;n ^           > 90 B6 6E 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025E166EB690, 320 bytes long.
 Data: < Yp ^     o ^   > E0 59 70 16 5E 02 00 00 00 FD 6F 16 5E 02 00 00 
{277} normal block at 0x0000025E16705D50, 16 bytes long.
 Data: <@mp ^           > 40 6D 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025E16706890, 16 bytes long.
 Data: < mp ^           > 18 6D 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025E166FF820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000025E16705D00, 16 bytes long.
 Data: < lp ^           > F0 6C 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025E166FFB80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000025E16705FD0, 16 bytes long.
 Data: <8lp ^           > 38 6C 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025E16705A30, 16 bytes long.
 Data: < lp ^           > 10 6C 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025E16705B20, 16 bytes long.
 Data: < kp ^           > E8 6B 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025E16706520, 16 bytes long.
 Data: <&#192;kp ^           > C0 6B 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025E167061B0, 16 bytes long.
 Data: < kp ^           > 98 6B 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025E16705AD0, 16 bytes long.
 Data: <pkp ^           > 70 6B 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025E16705990, 16 bytes long.
 Data: <&#192;Lp ^           > C0 4C 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025E16704CC0, 40 bytes long.
 Data: < Yp ^       ^   > 90 59 70 16 5E 02 00 00 A0 A0 8E 18 5E 02 00 00 
{263} normal block at 0x0000025E16705CB0, 16 bytes long.
 Data: <Pkp ^           > 50 6B 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025E16706480, 16 bytes long.
 Data: <(kp ^           > 28 6B 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025E166FF340, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000025E16705C60, 16 bytes long.
 Data: < kp ^           > 00 6B 70 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025E16706B00, 992 bytes long.
 Data: <`\p ^   @ o ^   > 60 5C 70 16 5E 02 00 00 40 F3 6F 16 5E 02 00 00 
{95} normal block at 0x0000025E166FF5E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000025E166FDE20, 16 bytes long.
 Data: <  n ^           > 90 E7 6E 16 5E 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000025E166EE790, 40 bytes long.
 Data: < &#222;o ^     o ^   > 20 DE 6F 16 5E 02 00 00 E0 F5 6F 16 5E 02 00 00 
{70} normal block at 0x0000025E166FE0F0, 16 bytes long.
 Data: <  @&#194;            > 80 EA 40 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025E166FDD80, 16 bytes long.
 Data: <@ @&#194;            > 40 E9 40 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025E166FDF60, 16 bytes long.
 Data: < W=&#194;            > F8 57 3D C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025E166FDC40, 16 bytes long.
 Data: <&#216;W=&#194;            > D8 57 3D C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025E166FDCE0, 16 bytes long.
 Data: <P =&#194;            > 50 04 3D C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025E166FE370, 16 bytes long.
 Data: <0 =&#194;            > 30 04 3D C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025E166FE140, 16 bytes long.
 Data: <  =&#194;            > E0 02 3D C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025E166FE230, 16 bytes long.
 Data: <  =&#194;            > 10 04 3D C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025E166FE6E0, 16 bytes long.
 Data: <p =&#194;            > 70 04 3D C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025E166FDA60, 16 bytes long.
 Data: < &#192;;&#194;            > 18 C0 3B C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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