Task 38643357

Name shp2_A01_A05_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7730_1
Workunit 31589590
Created 7 May 2026, 12:50:06 UTC
Sent 7 May 2026, 12:50:12 UTC
Report deadline 12 May 2026, 12:50:12 UTC
Received 7 May 2026, 13:15:11 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 638898
Run time 22 min 49 sec
CPU time 22 min 14 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 35,492.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 776.58 MB
Peak swap size 8.63 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>
21:51:21 (23256): wrapper (7.9.26016): starting
21:51:21 (23256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
21:51:22 (23256): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:51:22 (23256): 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
22:13:25 (23256): C:/Windows/system32/cmd.exe exited; CPU time 1334.281250
22:13:25 (23256): app exit status: 0x16
22:13:25 (23256): 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: 30197791 bytes.
Dumping objects ->
{3835537} normal block at 0x000002F104D16D50, 48 bytes long.
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{3835526} normal block at 0x000002F104D173E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x000002F104D17370, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835504} normal block at 0x000002F104D17140, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835493} normal block at 0x000002F104D171B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835462} normal block at 0x000002F106E50E30, 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) : {3835449} normal block at 0x000002F104D10A90, 8 bytes long.
 Data: <  &#204;     > 00 00 CC 04 F1 02 00 00 
{3834065} normal block at 0x000002F104D108B0, 8 bytes long.
 Data: <&#192;&#221;&#222;     > C0 DD DE 04 F1 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002F104D0CE50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002F104D05AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002F104D1C620, 16 bytes long.
 Data: <x&#212;&#209;             > 78 D4 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002F104D1CAD0, 16 bytes long.
 Data: <P&#212;&#209;             > 50 D4 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002F104D18340, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002F104D1CA80, 16 bytes long.
 Data: <(&#212;&#209;             > 28 D4 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002F104D1C5D0, 16 bytes long.
 Data: < &#212;&#209;             > 00 D4 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002F104D1CA30, 16 bytes long.
 Data: <&#216;&#211;&#209;             > D8 D3 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002F104D1CBC0, 16 bytes long.
 Data: <&#176;&#211;&#209;             > B0 D3 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002F104D16F80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002F104D1C580, 16 bytes long.
 Data: <X &#207;             > 58 EA CF 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002F104D18400, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002F104D1CE40, 16 bytes long.
 Data: <0 &#207;             > 30 EA CF 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002F104D1C3F0, 16 bytes long.
 Data: <  &#207;             > 08 EA CF 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002F104D1C3A0, 16 bytes long.
 Data: <  &#207;             > E0 E9 CF 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002F104D1C9E0, 16 bytes long.
 Data: <&#184; &#207;             > B8 E9 CF 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002F104D1C440, 16 bytes long.
 Data: <  &#207;             > 90 E9 CF 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002F104D1C800, 16 bytes long.
 Data: <h &#207;             > 68 E9 CF 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002F104D17AA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002F104D1CCB0, 16 bytes long.
 Data: <@ &#207;             > 40 E9 CF 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002F104CFE940, 320 bytes long.
 Data: <&#176;&#204;&#209;      z&#209;     > B0 CC D1 04 F1 02 00 00 A0 7A D1 04 F1 02 00 00 
{278} normal block at 0x000002F104D1C350, 16 bytes long.
 Data: < &#211;&#209;             > 90 D3 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002F104D1C4E0, 16 bytes long.
 Data: <h&#211;&#209;             > 68 D3 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002F104D18580, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002F104D1C300, 16 bytes long.
 Data: <@&#211;&#209;             > 40 D3 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002F104D17E00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002F104D1C210, 16 bytes long.
 Data: < &#210;&#209;             > 88 D2 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002F104D1C2B0, 16 bytes long.
 Data: <`&#210;&#209;             > 60 D2 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002F104D1C7B0, 16 bytes long.
 Data: <8&#210;&#209;             > 38 D2 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002F104D1C0D0, 16 bytes long.
 Data: < &#210;&#209;             > 10 D2 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002F104D1C760, 16 bytes long.
 Data: < &#209;&#209;             > E8 D1 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002F104D1BFE0, 16 bytes long.
 Data: <&#192;&#209;&#209;             > C0 D1 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002F104D1C1C0, 16 bytes long.
 Data: < r&#209;             > 90 72 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002F104D17290, 40 bytes long.
 Data: <&#192;&#193;&#209;     0       > C0 C1 D1 04 F1 02 00 00 30 0E E5 06 F1 02 00 00 
{264} normal block at 0x000002F104D1CEE0, 16 bytes long.
 Data: < &#209;&#209;             > A0 D1 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002F104D1CE90, 16 bytes long.
 Data: <x&#209;&#209;             > 78 D1 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002F104D17920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002F104D1C6C0, 16 bytes long.
 Data: <P&#209;&#209;             > 50 D1 D1 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002F104D1D150, 992 bytes long.
 Data: <&#192;&#198;&#209;      y&#209;     > C0 C6 D1 04 F1 02 00 00 20 79 D1 04 F1 02 00 00 
{96} normal block at 0x000002F104D18160, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002F104D10BD0, 16 bytes long.
 Data: <&#208;+&#208;             > D0 2B D0 04 F1 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002F104D02BD0, 40 bytes long.
 Data: <&#208; &#209;     ` &#209;     > D0 0B D1 04 F1 02 00 00 60 81 D1 04 F1 02 00 00 
{71} normal block at 0x000002F104D10950, 16 bytes long.
 Data: <  @             > 80 EA 40 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002F104D112B0, 16 bytes long.
 Data: <@ @             > 40 E9 40 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002F104D10C20, 16 bytes long.
 Data: < W=             > F8 57 3D FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002F104D111C0, 16 bytes long.
 Data: <&#216;W=             > D8 57 3D FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002F104D113F0, 16 bytes long.
 Data: <P =             > 50 04 3D FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002F104D11120, 16 bytes long.
 Data: <0 =             > 30 04 3D FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002F104D10D60, 16 bytes long.
 Data: <  =             > E0 02 3D FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002F104D10860, 16 bytes long.
 Data: <  =             > 10 04 3D FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002F104D10770, 16 bytes long.
 Data: <p =             > 70 04 3D FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002F104D113A0, 16 bytes long.
 Data: < &#192;;             > 18 C0 3B FD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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