Task 38643119

Name shp2_A21_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9549_0
Workunit 31589735
Created 7 May 2026, 10:46:40 UTC
Sent 7 May 2026, 10:46:41 UTC
Report deadline 12 May 2026, 10:46:41 UTC
Received 7 May 2026, 11:04:44 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 643515
Run time 6 min 4 sec
CPU time 4 min 1 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,187.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.84 MB
Peak swap size 5.35 GB
Peak disk usage 2.80 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>
19:58:32 (22992): wrapper (7.9.26016): starting
19:58:32 (22992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
19:58:49 (22992): Library/usr/bin/tar.exe exited; CPU time 0.125000
19:58:49 (22992): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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
20:03:28 (22992): C:/Windows/system32/cmd.exe exited; CPU time 241.687500
20:03:28 (22992): app exit status: 0x16
20:03:28 (22992): 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: 4853007 bytes.
Dumping objects ->
{3835588} normal block at 0x0000016124F63B40, 48 bytes long.
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{3835577} normal block at 0x0000016124F64080, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x0000016124F63EC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835555} normal block at 0x0000016124F63C90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000016124F64320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835513} normal block at 0x0000016126F9BA80, 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) : {3835500} normal block at 0x0000016124F3ECE0, 8 bytes long.
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{3834065} normal block at 0x0000016124F3E880, 8 bytes long.
 Data: < &#216; $a   > F0 D8 F1 24 61 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000016124F413F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016124F22740, 80 bytes long.
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{298} normal block at 0x0000016124F3EC90, 16 bytes long.
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{296} normal block at 0x0000016124F32660, 32 bytes long.
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{295} normal block at 0x0000016124F3EBF0, 16 bytes long.
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{294} normal block at 0x0000016124F3EE70, 16 bytes long.
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{293} normal block at 0x0000016124F3DFC0, 16 bytes long.
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{292} normal block at 0x0000016124F3EBA0, 16 bytes long.
 Data: <   $a           > 20 F5 F3 24 61 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016124F3AA00, 48 bytes long.
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{290} normal block at 0x0000016124F3E470, 16 bytes long.
 Data: <   $a           > F8 EF F3 24 61 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016124F32480, 32 bytes long.
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{288} normal block at 0x0000016124F3EB50, 16 bytes long.
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{286} normal block at 0x0000016124F3E9C0, 16 bytes long.
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{285} normal block at 0x0000016124F3E830, 16 bytes long.
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{284} normal block at 0x0000016124F3E1A0, 16 bytes long.
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{283} normal block at 0x0000016124F3E970, 16 bytes long.
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{282} normal block at 0x0000016124F3E650, 16 bytes long.
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{281} normal block at 0x0000016124F32C60, 32 bytes long.
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{280} normal block at 0x0000016124F3E7E0, 16 bytes long.
 Data: <   $a           > E0 EE F3 24 61 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016124F3EEE0, 320 bytes long.
 Data: <   $a   `, $a   > E0 E7 F3 24 61 01 00 00 60 2C F3 24 61 01 00 00 
{278} normal block at 0x0000016124F3EE20, 16 bytes long.
 Data: <   $a           > 00 F5 F3 24 61 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016124F3E510, 16 bytes long.
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{276} normal block at 0x0000016124F32300, 32 bytes long.
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{275} normal block at 0x0000016124F3EAB0, 16 bytes long.
 Data: <&#176;  $a           > B0 F4 F3 24 61 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016124F32A80, 32 bytes long.
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{273} normal block at 0x0000016124F3EC40, 16 bytes long.
 Data: <   $a           > F8 F3 F3 24 61 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016124F3E740, 16 bytes long.
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{271} normal block at 0x0000016124F3E790, 16 bytes long.
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{270} normal block at 0x0000016124F3E920, 16 bytes long.
 Data: <   $a           > 80 F3 F3 24 61 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016124F3E560, 16 bytes long.
 Data: <X  $a           > 58 F3 F3 24 61 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016124F3E3D0, 16 bytes long.
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{266} normal block at 0x0000016124F3E060, 16 bytes long.
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{265} normal block at 0x0000016124F3AD10, 40 bytes long.
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{264} normal block at 0x0000016124F3E6A0, 16 bytes long.
 Data: <   $a           > 10 F3 F3 24 61 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016124F3EB00, 16 bytes long.
 Data: <   $a           > E8 F2 F3 24 61 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016124F322A0, 32 bytes long.
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{261} normal block at 0x0000016124F3E010, 16 bytes long.
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{260} normal block at 0x0000016124F3F2C0, 992 bytes long.
 Data: <   $a    " $a   > 10 E0 F3 24 61 01 00 00 A0 22 F3 24 61 01 00 00 
{96} normal block at 0x0000016124F32780, 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 0x0000016124F2D6E0, 16 bytes long.
 Data: <`&#174; $a           > 60 AE F3 24 61 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000016124F3AE60, 40 bytes long.
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{71} normal block at 0x0000016124F2E180, 16 bytes long.
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{70} normal block at 0x0000016124F2D910, 16 bytes long.
 Data: <@ &#176;             > 40 E9 B0 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016124F2DFA0, 16 bytes long.
 Data: < W&#173;             > F8 57 AD 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016124F2E0E0, 16 bytes long.
 Data: <&#216;W&#173;             > D8 57 AD 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016124F2DE60, 16 bytes long.
 Data: <P &#173;             > 50 04 AD 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016124F2E2C0, 16 bytes long.
 Data: <0 &#173;             > 30 04 AD 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016124F2D730, 16 bytes long.
 Data: <  &#173;             > E0 02 AD 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016124F2D5F0, 16 bytes long.
 Data: <  &#173;             > 10 04 AD 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016124F2D960, 16 bytes long.
 Data: <p &#173;             > 70 04 AD 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016124F2D690, 16 bytes long.
 Data: < &#192;&#171;             > 18 C0 AB 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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