Task 38597631

Name PTP1B_A10_A02_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND6908_0
Workunit 31553519
Created 8 Apr 2026, 7:55:43 UTC
Sent 8 Apr 2026, 8:21:14 UTC
Report deadline 13 Apr 2026, 8:21:14 UTC
Received 9 Apr 2026, 3:39:49 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 618180
Run time 2 min 35 sec
CPU time 22 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,333.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 194.48 MB
Peak swap size 12.04 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:38:32 (18248): wrapper (7.9.26016): starting
22:38:32 (18248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
22:38:33 (18248): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:38:33 (18248): 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 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 443, in __init__
    self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, logger = self.logger))
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 889, in create_system
    self.set_atmforce()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 853, in set_atmforce
    self.add_forces_to_atmforce()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 236, in add_forces_to_atmforce
    self.atmforce.addForce(copy.copy(self.system.getForce(i)))
                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\copy.py", line 84, in copy
    return copier(x)
           ^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 1525, in __copy__
    duplicate = XmlSerializer.clone(self)
                ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 19640, in clone
    return XmlSerializer._cloneForce(object)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 19550, in _cloneForce
    return _openmm.XmlSerializer__cloneForce(object)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
22:39:29 (18248): C:/Windows/system32/cmd.exe exited; CPU time 22.312500
22:39:29 (18248): app exit status: 0x16
22:39:29 (18248): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 1092897 bytes.
Dumping objects ->
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{3835230} normal block at 0x0000027A1F85C490, 48 bytes long.
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{3835219} normal block at 0x0000027A1F85C110, 48 bytes long.
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{3835208} normal block at 0x0000027A1F85C810, 48 bytes long.
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{3835197} normal block at 0x0000027A1F85C1F0, 48 bytes long.
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{3835166} normal block at 0x0000027A218718F0, 64 bytes long.
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{3835155} normal block at 0x0000027A21780270, 102 bytes long.
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..\api\boinc_api.cpp(309) : {3835152} normal block at 0x0000027A1F82EB80, 8 bytes long.
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{3834554} normal block at 0x0000027A21780690, 102 bytes long.
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{3833969} normal block at 0x0000027A1F82E360, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000027A1F8368D0, 260 bytes long.
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{301} normal block at 0x0000027A1F7B1CA0, 80 bytes long.
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{298} normal block at 0x0000027A1F82D9A0, 32 bytes long.
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{297} normal block at 0x0000027A1F834150, 16 bytes long.
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{296} normal block at 0x0000027A1F833E80, 16 bytes long.
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{295} normal block at 0x0000027A1F8345B0, 16 bytes long.
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{294} normal block at 0x0000027A1F8341F0, 16 bytes long.
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{293} normal block at 0x0000027A1F832100, 48 bytes long.
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{292} normal block at 0x0000027A1F834560, 16 bytes long.
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{291} normal block at 0x0000027A1F82D340, 32 bytes long.
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{290} normal block at 0x0000027A1F834A10, 16 bytes long.
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{288} normal block at 0x0000027A1F833E30, 16 bytes long.
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{287} normal block at 0x0000027A1F8341A0, 16 bytes long.
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{286} normal block at 0x0000027A1F8349C0, 16 bytes long.
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{285} normal block at 0x0000027A1F834AB0, 16 bytes long.
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{284} normal block at 0x0000027A1F833D40, 16 bytes long.
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{283} normal block at 0x0000027A1F82DD60, 32 bytes long.
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{282} normal block at 0x0000027A1F834740, 16 bytes long.
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{279} normal block at 0x0000027A1F834970, 16 bytes long.
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{278} normal block at 0x0000027A1F82CF80, 32 bytes long.
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{276} normal block at 0x0000027A1F82D820, 32 bytes long.
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{275} normal block at 0x0000027A1F834920, 16 bytes long.
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{96} normal block at 0x0000027A1F831DF0, 40 bytes long.
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{75} normal block at 0x0000027A1F82EDB0, 16 bytes long.
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{72} normal block at 0x0000027A1F82EE00, 16 bytes long.
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{71} normal block at 0x0000027A1F82E5E0, 16 bytes long.
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{70} normal block at 0x0000027A1F82ED60, 16 bytes long.
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{69} normal block at 0x0000027A1F82E770, 16 bytes long.
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{68} normal block at 0x0000027A1F82E1D0, 16 bytes long.
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{67} normal block at 0x0000027A1F82E680, 16 bytes long.
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{66} normal block at 0x0000027A1F82E2C0, 16 bytes long.
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Object dump complete.

</stderr_txt>
]]>


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