Task 38642077

Name tnks2_A18_A12_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND8575_5
Workunit 31585284
Created 4 May 2026, 15:39:51 UTC
Sent 4 May 2026, 15:40:10 UTC
Report deadline 9 May 2026, 15:40:10 UTC
Received 4 May 2026, 15:59:22 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631047
Run time 13 min 2 sec
CPU time 10 min 53 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 14,933.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 532.82 MB
Peak swap size 8.87 GB
Peak disk usage 2.77 GB

Stderr output

<core_client_version>8.2.11</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>
00:46:01 (23768): wrapper (7.9.26016): starting
00:46:01 (23768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
00:46:05 (23768): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:46:05 (23768): 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
00:57:33 (23768): C:/Windows/system32/cmd.exe exited; CPU time 653.187500
00:57:33 (23768): app exit status: 0x16
00:57:33 (23768): 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: 11472299 bytes.
Dumping objects ->
{3835536} normal block at 0x0000020729614990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x00000207296144C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x0000020729614450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835503} normal block at 0x0000020729614A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x0000020729614840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835461} normal block at 0x000002072B696240, 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) : {3835448} normal block at 0x000002072960F110, 8 bytes long.
 Data: <  Y)    > 00 00 59 29 07 02 00 00 
{3834029} normal block at 0x000002072960FAC0, 8 bytes long.
 Data: <p U+    > 70 E9 55 2B 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000207296056F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020729606540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000020729614B80, 16 bytes long.
 Data: <h^a)            > 68 5E 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020729615120, 16 bytes long.
 Data: <@^a)            > 40 5E 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020729612040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000020729614BD0, 16 bytes long.
 Data: < ^a)            > 18 5E 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020729615AD0, 16 bytes long.
 Data: < ]a)            > F0 5D 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000207296152B0, 16 bytes long.
 Data: <&#200;]a)            > C8 5D 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020729614D10, 16 bytes long.
 Data: < ]a)            > A0 5D 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020729614610, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000020729615080, 16 bytes long.
 Data: <x&#179;_)            > 78 B3 5F 29 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020729612340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000207296157B0, 16 bytes long.
 Data: <P&#179;_)            > 50 B3 5F 29 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020729615A80, 16 bytes long.
 Data: <(&#179;_)            > 28 B3 5F 29 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020729614F90, 16 bytes long.
 Data: < &#179;_)            > 00 B3 5F 29 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000207296156C0, 16 bytes long.
 Data: <&#216;&#178;_)            > D8 B2 5F 29 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020729615670, 16 bytes long.
 Data: <&#176;&#178;_)            > B0 B2 5F 29 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020729615030, 16 bytes long.
 Data: < &#178;_)            > 88 B2 5F 29 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207296123A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000020729615850, 16 bytes long.
 Data: <`&#178;_)            > 60 B2 5F 29 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207295FB260, 320 bytes long.
 Data: <PXa)     #a)    > 50 58 61 29 07 02 00 00 A0 23 61 29 07 02 00 00 
{269} normal block at 0x0000020729615170, 16 bytes long.
 Data: < ]a)            > 80 5D 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020729615A30, 16 bytes long.
 Data: <X]a)            > 58 5D 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020729611F80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000207296159E0, 16 bytes long.
 Data: <0]a)            > 30 5D 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020729612520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000020729614CC0, 16 bytes long.
 Data: <x\a)            > 78 5C 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020729615620, 16 bytes long.
 Data: <P\a)            > 50 5C 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020729615800, 16 bytes long.
 Data: <(\a)            > 28 5C 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020729615990, 16 bytes long.
 Data: < \a)            > 00 5C 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000207296158F0, 16 bytes long.
 Data: <&#216;[a)            > D8 5B 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020729614FE0, 16 bytes long.
 Data: <&#176;[a)            > B0 5B 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020729614C70, 16 bytes long.
 Data: <`Ga)            > 60 47 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020729614760, 40 bytes long.
 Data: <pLa)    @bi+    > 70 4C 61 29 07 02 00 00 40 62 69 2B 07 02 00 00 
{255} normal block at 0x00000207296155D0, 16 bytes long.
 Data: < [a)            > 90 5B 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000207296150D0, 16 bytes long.
 Data: <h[a)            > 68 5B 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020729611FE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000020729615300, 16 bytes long.
 Data: <@[a)            > 40 5B 61 29 07 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020729615B40, 992 bytes long.
 Data: < Sa)      a)    > 00 53 61 29 07 02 00 00 E0 1F 61 29 07 02 00 00 
{87} normal block at 0x0000020729612B80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002072960EDF0, 16 bytes long.
 Data: <&#176; _)            > B0 EC 5F 29 07 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000207295FECB0, 40 bytes long.
 Data: <  `)     +a)    > F0 ED 60 29 07 02 00 00 80 2B 61 29 07 02 00 00 
{62} normal block at 0x000002072960EE40, 16 bytes long.
 Data: <                > 80 EA 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002072960F070, 16 bytes long.
 Data: <@               > 40 E9 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002072960FA70, 16 bytes long.
 Data: < W              > F8 57 8B 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002072960F7A0, 16 bytes long.
 Data: <&#216;W              > D8 57 8B 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002072960F390, 16 bytes long.
 Data: <P               > 50 04 8B 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002072960EF80, 16 bytes long.
 Data: <0               > 30 04 8B 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002072960EBC0, 16 bytes long.
 Data: <                > E0 02 8B 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002072960F340, 16 bytes long.
 Data: <                > 10 04 8B 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002072960EFD0, 16 bytes long.
 Data: <p               > 70 04 8B 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002072960F5C0, 16 bytes long.
 Data: < &#192;              > 18 C0 89 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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