Task 38643175

Name shp2_A01_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6696_1
Workunit 31589594
Created 7 May 2026, 10:58:11 UTC
Sent 7 May 2026, 10:58:20 UTC
Report deadline 12 May 2026, 10:58:20 UTC
Received 7 May 2026, 11:13:23 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 641615
Run time 12 min 53 sec
CPU time 6 min 22 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 823.97 MB
Peak swap size 13.13 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>
20:03:34 (32204): wrapper (7.9.26016): starting
20:03:34 (32204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
20:03:39 (32204): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:03:39 (32204): 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
20:11:40 (32204): C:/Windows/system32/cmd.exe exited; CPU time 382.843750
20:11:40 (32204): app exit status: 0x16
20:11:40 (32204): 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: 10422669 bytes.
Dumping objects ->
{3835342} normal block at 0x00000263E750AE70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x00000263E750A150, 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 0x00000263E750AA10, 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 0x00000263E750A540, 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 0x00000263E750A690, 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 0x00000263E9607EE0, 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 0x00000263E753DF00, 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 0x00000263E74DD2D0, 8 bytes long.
 Data: <    c   > 00 00 9D E7 63 02 00 00 
{3834655} normal block at 0x00000263E753DD60, 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 0x00000263E74DD0A0, 8 bytes long.
 Data: <  [ c   > 20 E1 5B E7 63 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000263E74CF580, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000263E74D8460, 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 0x00000263E74E7600, 16 bytes long.
 Data: <  N c           > 88 7F 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000263E74E7510, 16 bytes long.
 Data: <` N c           > 60 7F 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000263E74E1290, 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 0x00000263E74E72E0, 16 bytes long.
 Data: <8 N c           > 38 7F 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000263E74E7290, 16 bytes long.
 Data: <  N c           > 10 7F 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000263E74E7240, 16 bytes long.
 Data: < ~N c           > E8 7E 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000263E74E7470, 16 bytes long.
 Data: <&#192;~N c           > C0 7E 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000263E74E5530, 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 0x00000263E74E7010, 16 bytes long.
 Data: <h&#180;M c           > 68 B4 4D E7 63 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000263E74E1410, 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 0x00000263E74E7BF0, 16 bytes long.
 Data: <@&#180;M c           > 40 B4 4D E7 63 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000263E74E7420, 16 bytes long.
 Data: < &#180;M c           > 18 B4 4D E7 63 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000263E74E71A0, 16 bytes long.
 Data: < &#179;M c           > F0 B3 4D E7 63 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000263E74E6FC0, 16 bytes long.
 Data: <&#200;&#179;M c           > C8 B3 4D E7 63 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000263E74E7BA0, 16 bytes long.
 Data: < &#179;M c           > A0 B3 4D E7 63 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000263E74E6F70, 16 bytes long.
 Data: <x&#179;M c           > 78 B3 4D E7 63 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000263E74E1350, 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 0x00000263E74E73D0, 16 bytes long.
 Data: <P&#179;M c           > 50 B3 4D E7 63 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000263E74DB350, 320 bytes long.
 Data: <&#208;sN c   P N c   > D0 73 4E E7 63 02 00 00 50 13 4E E7 63 02 00 00 
{280} normal block at 0x00000263E74E6ED0, 16 bytes long.
 Data: < ~N c           > A0 7E 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000263E74E7740, 16 bytes long.
 Data: <x~N c           > 78 7E 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000263E74E0B70, 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 0x00000263E74E7B50, 16 bytes long.
 Data: <P~N c           > 50 7E 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000263E74E10B0, 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 0x00000263E74E6F20, 16 bytes long.
 Data: < }N c           > 98 7D 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000263E74E7380, 16 bytes long.
 Data: <p}N c           > 70 7D 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000263E74E7830, 16 bytes long.
 Data: <H}N c           > 48 7D 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000263E74E76F0, 16 bytes long.
 Data: < }N c           > 20 7D 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000263E74E70B0, 16 bytes long.
 Data: < |N c           > F8 7C 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000263E74E6DE0, 16 bytes long.
 Data: <&#208;|N c           > D0 7C 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000263E74E6E80, 16 bytes long.
 Data: <&#176;XN c           > B0 58 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000263E74E58B0, 40 bytes long.
 Data: < nN c    ~` c   > 80 6E 4E E7 63 02 00 00 E0 7E 60 E9 63 02 00 00 
{266} normal block at 0x00000263E74E7060, 16 bytes long.
 Data: <&#176;|N c           > B0 7C 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000263E74E7150, 16 bytes long.
 Data: < |N c           > 88 7C 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000263E74E0E10, 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 0x00000263E74E7A60, 16 bytes long.
 Data: <`|N c           > 60 7C 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000263E74E7C60, 992 bytes long.
 Data: <`zN c     N c   > 60 7A 4E E7 63 02 00 00 10 0E 4E E7 63 02 00 00 
{98} normal block at 0x00000263E74E06F0, 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 0x00000263E74DCE70, 16 bytes long.
 Data: < VN c           > 80 56 4E E7 63 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000263E74E5680, 40 bytes long.
 Data: <p&#206;M c     N c   > 70 CE 4D E7 63 02 00 00 F0 06 4E E7 63 02 00 00 
{73} normal block at 0x00000263E74DD500, 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 0x00000263E74DC6A0, 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 0x00000263E74DC650, 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 0x00000263E74DD280, 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 0x00000263E74DC8D0, 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 0x00000263E74DC5B0, 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 0x00000263E74DCDD0, 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 0x00000263E74DCBF0, 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 0x00000263E74DD0F0, 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 0x00000263E74DD4B0, 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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