Task 38608534

Name JNK1_A14_A21_r0_2-QUICO_ATM_OpenFF_JNK1-1-6-RND7624_0
Workunit 31561817
Created 14 Apr 2026, 16:48:43 UTC
Sent 14 Apr 2026, 16:49:04 UTC
Report deadline 19 Apr 2026, 16:49:04 UTC
Received 14 Apr 2026, 18:13:33 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 609950
Run time 1 hours 12 min 35 sec
CPU time 1 hours 8 min 2 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,440.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 555.64 MB
Peak swap size 12.86 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:01:08 (25460): wrapper (7.9.26016): starting
13:01:08 (25460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A21_0.pdb
QB_A14_A21_0.xml
QB_A14_A21.inpcrd
QB_A14_A21_input.yaml
QB_A14_A21.pdb
QB_A14_A21.prmtop
QB_A14_A21_sys.xml
run.bat
run.sh
13:01:18 (25460): Library/usr/bin/tar.exe exited; CPU time 0.046875
13:01:18 (25460): 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\35\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\35\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\35\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\ommworker.py", line 469, in get_posvel
    self.velocities = state.getVelocities(asNumpy=True).value_in_unit(nanometers/picoseconds)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\openmm\unit\quantity.py", line 626, in value_in_unit
    val = self.in_units_of(unit)
          ^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\openmm\unit\quantity.py", line 664, in in_units_of
    return self._change_units_with_factor(other_unit, f)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\openmm\unit\quantity.py", line 676, in _change_units_with_factor
    result = Quantity(copy.deepcopy(self._value), new_unit)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\35\Lib\copy.py", line 153, in deepcopy
    y = copier(memo)
        ^^^^^^^^^^^^
numpy.core._exceptions._ArrayMemoryError: Unable to allocate 1.23 MiB for an array with shape (53740, 3) and data type float64
14:11:46 (25460): C:/Windows/system32/cmd.exe exited; CPU time 4082.937500
14:11:46 (25460): app exit status: 0x16
14:11:46 (25460): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 82450699 bytes.
Dumping objects ->
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{67} normal block at 0x0000023C3459D790, 16 bytes long.
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{66} normal block at 0x0000023C3459D7E0, 16 bytes long.
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{64} normal block at 0x0000023C3459E190, 16 bytes long.
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Object dump complete.

</stderr_txt>
]]>


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