Task 38602012

Name p38_A27_A14_r0_1-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND7880_1
Workunit 31556488
Created 9 Apr 2026, 20:20:58 UTC
Sent 9 Apr 2026, 20:21:08 UTC
Report deadline 14 Apr 2026, 20:21:08 UTC
Received 9 Apr 2026, 23:53:37 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 643627
Run time 1 hours 35 min 23 sec
CPU time 1 hours 31 min 12 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.34 MB
Peak swap size 13.20 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run z��.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:13:09 (110764): wrapper (7.9.26016): starting
17:13:09 (110764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A14_0.pdb
QB_A27_A14_0.xml
QB_A27_A14.inpcrd
QB_A27_A14_input.yaml
QB_A27_A14.pdb
QB_A27_A14.prmtop
QB_A27_A14_sys.xml
run.bat
run.sh
17:13:10 (110764): Library/usr/bin/tar.exe exited; CPU time 0.078125
17:13:10 (110764): 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\24\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\24\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\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\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
18:47:39 (110764): C:/Windows/system32/cmd.exe exited; CPU time 5472.093750
18:47:39 (110764): app exit status: 0x16
18:47:39 (110764): 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: 119502679 bytes.
Dumping objects ->
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{3835480} normal block at 0x0000024F9E205050, 48 bytes long.
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{3835469} normal block at 0x0000024F9E205750, 48 bytes long.
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{3835458} normal block at 0x0000024F9E2056E0, 48 bytes long.
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{3835447} normal block at 0x0000024F9E205670, 48 bytes long.
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{3835416} normal block at 0x0000024F9FE89CB0, 64 bytes long.
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..\api\boinc_api.cpp(309) : {3835403} normal block at 0x0000024F9E1FE650, 8 bytes long.
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{3833963} normal block at 0x0000024F9E1FDD90, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024F9E1F1780, 260 bytes long.
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{298} normal block at 0x0000024F9E1F1D90, 80 bytes long.
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{292} normal block at 0x0000024F9E2067A0, 16 bytes long.
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{291} normal block at 0x0000024F9E2065C0, 16 bytes long.
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{290} normal block at 0x0000024F9E205440, 48 bytes long.
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{289} normal block at 0x0000024F9E206980, 16 bytes long.
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{288} normal block at 0x0000024F9E2005E0, 32 bytes long.
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{287} normal block at 0x0000024F9E206070, 16 bytes long.
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{285} normal block at 0x0000024F9E206520, 16 bytes long.
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{284} normal block at 0x0000024F9E206BB0, 16 bytes long.
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{283} normal block at 0x0000024F9E2064D0, 16 bytes long.
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{282} normal block at 0x0000024F9E205FD0, 16 bytes long.
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{281} normal block at 0x0000024F9E206480, 16 bytes long.
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{280} normal block at 0x0000024F9E2001C0, 32 bytes long.
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{279} normal block at 0x0000024F9E205F80, 16 bytes long.
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{277} normal block at 0x0000024F9E206570, 16 bytes long.
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{276} normal block at 0x0000024F9E206B60, 16 bytes long.
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{275} normal block at 0x0000024F9E200100, 32 bytes long.
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{274} normal block at 0x0000024F9E205F30, 16 bytes long.
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{272} normal block at 0x0000024F9E206430, 16 bytes long.
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{271} normal block at 0x0000024F9E206200, 16 bytes long.
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{262} normal block at 0x0000024F9E205CB0, 16 bytes long.
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{261} normal block at 0x0000024F9E2000A0, 32 bytes long.
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{260} normal block at 0x0000024F9E2062A0, 16 bytes long.
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{72} normal block at 0x0000024F9E1FE0B0, 16 bytes long.
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{71} normal block at 0x0000024F9E1FD980, 16 bytes long.
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{70} normal block at 0x0000024F9E1FE060, 16 bytes long.
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{69} normal block at 0x0000024F9E1FE560, 16 bytes long.
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{68} normal block at 0x0000024F9E1FDAC0, 16 bytes long.
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{67} normal block at 0x0000024F9E1FD7F0, 16 bytes long.
 Data: <0 Pn&#246;           > 30 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024F9E1FDC50, 16 bytes long.
 Data: <&#224; Pn&#246;           > E0 02 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024F9E1FE240, 16 bytes long.
 Data: <  Pn&#246;           > 10 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024F9E1FE600, 16 bytes long.
 Data: <p Pn&#246;           > 70 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024F9E1FDF70, 16 bytes long.
 Data: < &#192;Nn&#246;           > 18 C0 4E 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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