Task 38643472

Name shp2_A04_A02_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9104_2
Workunit 31589607
Created 7 May 2026, 14:40:27 UTC
Sent 7 May 2026, 14:40:33 UTC
Report deadline 12 May 2026, 14:40:33 UTC
Received 7 May 2026, 15:04:16 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 610949
Run time 22 min 1 sec
CPU time 18 min 48 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 20,322.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.27 MB
Peak swap size 10.08 GB
Peak disk usage 3.98 GB

Stderr output

<core_client_version>8.2.8</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>
23:41:52 (36428): wrapper (7.9.26016): starting
23:41:52 (36428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
23:41:53 (36428): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:41:53 (36428): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\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
00:02:58 (36428): C:/Windows/system32/cmd.exe exited; CPU time 1128.046875
00:02:58 (36428): app exit status: 0x16
00:02:58 (36428): 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: 27027161 bytes.
Dumping objects ->
{3835375} normal block at 0x000001ECEB0A01D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835364} normal block at 0x000001ECEB09FDE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000001ECEB0A0710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835342} normal block at 0x000001ECEB0A0160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x000001ECEB09FC90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835300} normal block at 0x000001ECEEA062D0, 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) : {3835287} normal block at 0x000001ECEB09D140, 8 bytes long.
 Data: <        > 00 00 06 EB EC 01 00 00 
{3834073} normal block at 0x000001ECEB09CF10, 8 bytes long.
 Data: <        > E0 20 0A EB EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001ECEB08DC80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001ECEB07F080, 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 0x000001ECEB09D280, 16 bytes long.
 Data: < &#198;	             > 98 C6 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001ECEB09D5F0, 16 bytes long.
 Data: <p&#198;	             > 70 C6 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001ECEB094CC0, 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 0x000001ECEB09CA60, 16 bytes long.
 Data: <H&#198;	             > 48 C6 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001ECEB09C7E0, 16 bytes long.
 Data: < &#198;	             > 20 C6 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ECEB09CA10, 16 bytes long.
 Data: < &#197;	             > F8 C5 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ECEB09D690, 16 bytes long.
 Data: <&#208;&#197;	             > D0 C5 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ECEB0971D0, 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 0x000001ECEB0985C0, 16 bytes long.
 Data: < &#190;	             > 98 BE 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ECEB0957A0, 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 0x000001ECEB098520, 16 bytes long.
 Data: <p&#190;	             > 70 BE 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ECEB098F70, 16 bytes long.
 Data: <H&#190;	             > 48 BE 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ECEB098E30, 16 bytes long.
 Data: < &#190;	             > 20 BE 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ECEB0990B0, 16 bytes long.
 Data: < &#189;	             > F8 BD 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ECEB098F20, 16 bytes long.
 Data: <&#208;&#189;	             > D0 BD 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ECEB098CA0, 16 bytes long.
 Data: <&#168;&#189;	             > A8 BD 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ECEB095380, 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 0x000001ECEB0991F0, 16 bytes long.
 Data: < &#189;	             > 80 BD 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ECEB09BD80, 320 bytes long.
 Data: <  	      S	     > F0 91 09 EB EC 01 00 00 80 53 09 EB EC 01 00 00 
{280} normal block at 0x000001ECEB098C50, 16 bytes long.
 Data: <&#176;&#197;	             > B0 C5 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ECEB099060, 16 bytes long.
 Data: < &#197;	             > 88 C5 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ECEB095AA0, 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 0x000001ECEB098480, 16 bytes long.
 Data: <`&#197;	             > 60 C5 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ECEB095320, 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 0x000001ECEB098A70, 16 bytes long.
 Data: <&#168;&#196;	             > A8 C4 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ECEB098B60, 16 bytes long.
 Data: < &#196;	             > 80 C4 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ECEB098A20, 16 bytes long.
 Data: <X&#196;	             > 58 C4 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ECEB098980, 16 bytes long.
 Data: <0&#196;	             > 30 C4 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ECEB098430, 16 bytes long.
 Data: < &#196;	             > 08 C4 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ECEB098930, 16 bytes long.
 Data: < &#195;	             > E0 C3 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ECEB099290, 16 bytes long.
 Data: <@k	             > 40 6B 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ECEB096B40, 40 bytes long.
 Data: <  	     &#208;b      > 90 92 09 EB EC 01 00 00 D0 62 A0 EE EC 01 00 00 
{266} normal block at 0x000001ECEB0988E0, 16 bytes long.
 Data: <&#192;&#195;	             > C0 C3 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ECEB099240, 16 bytes long.
 Data: < &#195;	             > 98 C3 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ECEB095260, 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 0x000001ECEB098890, 16 bytes long.
 Data: <p&#195;	             > 70 C3 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ECEB09C370, 992 bytes long.
 Data: <  	     `R	     > 90 88 09 EB EC 01 00 00 60 52 09 EB EC 01 00 00 
{98} normal block at 0x000001ECEB094C60, 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 0x000001ECEB098C00, 16 bytes long.
 Data: < l	             > 20 6C 09 EB EC 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001ECEB096C20, 40 bytes long.
 Data: <  	     `L	     > 00 8C 09 EB EC 01 00 00 60 4C 09 EB EC 01 00 00 
{73} normal block at 0x000001ECEB0992E0, 16 bytes long.
 Data: <   4            > 80 EA F6 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001ECEB0989D0, 16 bytes long.
 Data: <@  4            > 40 E9 F6 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001ECEB098840, 16 bytes long.
 Data: < W 4            > F8 57 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ECEB098ED0, 16 bytes long.
 Data: <&#216;W 4            > D8 57 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ECEB098D40, 16 bytes long.
 Data: <P  4            > 50 04 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ECEB098DE0, 16 bytes long.
 Data: <0  4            > 30 04 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ECEB098FC0, 16 bytes long.
 Data: <   4            > E0 02 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ECEB098390, 16 bytes long.
 Data: <   4            > 10 04 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ECEB08B2A0, 16 bytes long.
 Data: <p  4            > 70 04 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ECEB08B200, 16 bytes long.
 Data: < &#192; 4            > 18 C0 F1 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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