Task 38601595

Name MCL1_A01_A09_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND1487_0
Workunit 31556125
Created 9 Apr 2026, 15:21:16 UTC
Sent 9 Apr 2026, 15:21:23 UTC
Report deadline 14 Apr 2026, 15:21:23 UTC
Received 10 Apr 2026, 3:54:48 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 648831
Run time 2 hours 22 min 8 sec
CPU time 2 hours 22 min 8 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,073.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.39 MB
Peak swap size 12.83 GB
Peak disk usage 2.91 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>
10:29:47 (20872): wrapper (7.9.26016): starting
10:29:47 (20872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A09_0.pdb
QB_A01_A09_0.xml
QB_A01_A09.inpcrd
QB_A01_A09_input.yaml
QB_A01_A09.pdb
QB_A01_A09.prmtop
QB_A01_A09_sys.xml
run.bat
run.sh
10:29:49 (20872): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:29:49 (20872): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\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
12:48:24 (20872): C:/Windows/system32/cmd.exe exited; CPU time 8528.953125
12:48:24 (20872): app exit status: 0x16
12:48:24 (20872): 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: 141341135 bytes.
Dumping objects ->
{3835341} normal block at 0x000001B0A900E180, 48 bytes long.
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{3835330} normal block at 0x000001B0A900EDC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835319} normal block at 0x000001B0A900E5E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835308} normal block at 0x000001B0A900ECE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000001B0A900E260, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835266} normal block at 0x000001B0AB0DBF20, 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) : {3835253} normal block at 0x000001B0A8FDD5A0, 8 bytes long.
 Data: <   &#168;&#176;   > 00 00 FA A8 B0 01 00 00 
{3834061} normal block at 0x000001B0A8FDD500, 8 bytes long.
 Data: <0  &#171;&#176;   > 30 84 16 AB B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B0A8FEA5D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B0A8FD1D60, 80 bytes long.
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{297} normal block at 0x000001B0A8FE9430, 16 bytes long.
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{296} normal block at 0x000001B0A8FE9340, 16 bytes long.
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{295} normal block at 0x000001B0A8FE5300, 32 bytes long.
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{294} normal block at 0x000001B0A8FE9C00, 16 bytes long.
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{293} normal block at 0x000001B0A8FE96B0, 16 bytes long.
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{292} normal block at 0x000001B0A8FE9BB0, 16 bytes long.
 Data: <&#184;D &#168;&#176;           > B8 44 FE A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B0A8FE9B10, 16 bytes long.
 Data: < D &#168;&#176;           > 90 44 FE A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B0A8FE35F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001B0A8FE9B60, 16 bytes long.
 Data: < + &#168;&#176;           > F8 2B FD A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B0A8FE5000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001B0A8FE92A0, 16 bytes long.
 Data: <&#208;+ &#168;&#176;           > D0 2B FD A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B0A8FE98E0, 16 bytes long.
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{284} normal block at 0x000001B0A8FE8F30, 16 bytes long.
 Data: < + &#168;&#176;           > 80 2B FD A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B0A8FE91B0, 16 bytes long.
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{282} normal block at 0x000001B0A8FE95C0, 16 bytes long.
 Data: <0+ &#168;&#176;           > 30 2B FD A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B0A8FE9570, 16 bytes long.
 Data: < + &#168;&#176;           > 08 2B FD A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B0A8FE4760, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001B0A8FE9520, 16 bytes long.
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{278} normal block at 0x000001B0A8FD2AE0, 320 bytes long.
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{277} normal block at 0x000001B0A8FE99D0, 16 bytes long.
 Data: <pD &#168;&#176;           > 70 44 FE A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B0A8FE9160, 16 bytes long.
 Data: <HD &#168;&#176;           > 48 44 FE A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B0A8FE4FA0, 32 bytes long.
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{274} normal block at 0x000001B0A8FE9CA0, 16 bytes long.
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{273} normal block at 0x000001B0A8FE4D60, 32 bytes long.
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{272} normal block at 0x000001B0A8FE9CF0, 16 bytes long.
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{271} normal block at 0x000001B0A8FE8EE0, 16 bytes long.
 Data: <@C &#168;&#176;           > 40 43 FE A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B0A8FE97F0, 16 bytes long.
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{269} normal block at 0x000001B0A8FE9700, 16 bytes long.
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{268} normal block at 0x000001B0A8FE93E0, 16 bytes long.
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{267} normal block at 0x000001B0A8FE94D0, 16 bytes long.
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{265} normal block at 0x000001B0A8FE9980, 16 bytes long.
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{264} normal block at 0x000001B0A8FE3CF0, 40 bytes long.
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{263} normal block at 0x000001B0A8FE9660, 16 bytes long.
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{262} normal block at 0x000001B0A8FE9110, 16 bytes long.
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{261} normal block at 0x000001B0A8FE4D00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001B0A8FE9930, 16 bytes long.
 Data: <0B &#168;&#176;           > 30 42 FE A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B0A8FE4230, 992 bytes long.
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{95} normal block at 0x000001B0A8FE5540, 32 bytes long.
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{94} normal block at 0x000001B0A8FDE1D0, 16 bytes long.
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{93} normal block at 0x000001B0A8FE3890, 40 bytes long.
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{70} normal block at 0x000001B0A8FDE310, 16 bytes long.
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{69} normal block at 0x000001B0A8FDDC80, 16 bytes long.
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{68} normal block at 0x000001B0A8FDE130, 16 bytes long.
 Data: < W &#165;            > F8 57 02 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B0A8FDE220, 16 bytes long.
 Data: <&#216;W &#165;            > D8 57 02 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B0A8FDD4B0, 16 bytes long.
 Data: <P  &#165;            > 50 04 02 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B0A8FDE2C0, 16 bytes long.
 Data: <0  &#165;            > 30 04 02 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B0A8FDD690, 16 bytes long.
 Data: <   &#165;            > E0 02 02 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B0A8FDDC30, 16 bytes long.
 Data: <   &#165;            > 10 04 02 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B0A8FDE0E0, 16 bytes long.
 Data: <p  &#165;            > 70 04 02 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B0A8FDD460, 16 bytes long.
 Data: < &#192; &#165;            > 18 C0 00 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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