Task 38602433

Name MCL1_A35_A41_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND4116_0
Workunit 31556841
Created 10 Apr 2026, 1:48:59 UTC
Sent 10 Apr 2026, 1:49:02 UTC
Report deadline 15 Apr 2026, 1:49:02 UTC
Received 10 Apr 2026, 1:57:15 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 645421
Run time 6 min 53 sec
CPU time 5 min 2 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 1,392.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 410.55 MB
Peak swap size 4.85 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:50:02 (15376): wrapper (7.9.26016): starting
18:50:02 (15376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A41_0.pdb
QB_A35_A41_0.xml
QB_A35_A41.inpcrd
QB_A35_A41_input.yaml
QB_A35_A41.pdb
QB_A35_A41.prmtop
QB_A35_A41_sys.xml
run.bat
run.sh
18:50:03 (15376): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:50:03 (15376): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\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
18:55:35 (15376): C:/Windows/system32/cmd.exe exited; CPU time 302.031250
18:55:35 (15376): app exit status: 0x16
18:55:35 (15376): 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: 5519557 bytes.
Dumping objects ->
{3835197} normal block at 0x000002536E2948E0, 48 bytes long.
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{3835186} normal block at 0x000002536E294870, 48 bytes long.
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{3835175} normal block at 0x000002536E294800, 48 bytes long.
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{3835164} normal block at 0x000002536E294F00, 48 bytes long.
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{3835153} normal block at 0x000002536E294E90, 48 bytes long.
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{3835122} normal block at 0x000002536FE48B00, 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) : {3835109} normal block at 0x000002536E28D920, 8 bytes long.
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{3833957} normal block at 0x000002536E28D060, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002536E280800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002536E282060, 80 bytes long.
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{294} normal block at 0x000002536E295910, 16 bytes long.
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{293} normal block at 0x000002536E295D20, 16 bytes long.
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{292} normal block at 0x000002536E290640, 32 bytes long.
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{291} normal block at 0x000002536E296270, 16 bytes long.
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{290} normal block at 0x000002536E295780, 16 bytes long.
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{289} normal block at 0x000002536E296090, 16 bytes long.
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{288} normal block at 0x000002536E296040, 16 bytes long.
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{287} normal block at 0x000002536E294C60, 48 bytes long.
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{286} normal block at 0x000002536E2954B0, 16 bytes long.
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{285} normal block at 0x000002536E291360, 32 bytes long.
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{284} normal block at 0x000002536E295410, 16 bytes long.
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{282} normal block at 0x000002536E295FF0, 16 bytes long.
 Data: < &#252;'nS           > 18 FC 27 6E 53 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002536E2957D0, 16 bytes long.
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{280} normal block at 0x000002536E295C30, 16 bytes long.
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{279} normal block at 0x000002536E296360, 16 bytes long.
 Data: <&#160;&#251;'nS           > A0 FB 27 6E 53 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002536E296180, 16 bytes long.
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{277} normal block at 0x000002536E2912A0, 32 bytes long.
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{276} normal block at 0x000002536E295FA0, 16 bytes long.
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{275} normal block at 0x000002536E27FB50, 320 bytes long.
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{274} normal block at 0x000002536E2955F0, 16 bytes long.
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{273} normal block at 0x000002536E295B40, 16 bytes long.
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{272} normal block at 0x000002536E2907C0, 32 bytes long.
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{271} normal block at 0x000002536E295B90, 16 bytes long.
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{270} normal block at 0x000002536E290E80, 32 bytes long.
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{269} normal block at 0x000002536E295D70, 16 bytes long.
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{268} normal block at 0x000002536E295C80, 16 bytes long.
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{267} normal block at 0x000002536E295550, 16 bytes long.
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{266} normal block at 0x000002536E295730, 16 bytes long.
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{265} normal block at 0x000002536E295EB0, 16 bytes long.
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{264} normal block at 0x000002536E295E60, 16 bytes long.
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{262} normal block at 0x000002536E295E10, 16 bytes long.
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{261} normal block at 0x000002536E2949C0, 40 bytes long.
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{260} normal block at 0x000002536E295F50, 16 bytes long.
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{259} normal block at 0x000002536E295AF0, 16 bytes long.
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{258} normal block at 0x000002536E290B80, 32 bytes long.
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{257} normal block at 0x000002536E2958C0, 16 bytes long.
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{256} normal block at 0x000002536E2963D0, 992 bytes long.
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{92} normal block at 0x000002536E2906A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002536E28D6F0, 16 bytes long.
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{90} normal block at 0x000002536E27E2D0, 40 bytes long.
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{69} normal block at 0x000002536E28D150, 16 bytes long.
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{68} normal block at 0x000002536E28DC90, 16 bytes long.
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{67} normal block at 0x000002536E28D880, 16 bytes long.
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{66} normal block at 0x000002536E28D6A0, 16 bytes long.
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{65} normal block at 0x000002536E28D560, 16 bytes long.
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{64} normal block at 0x000002536E28D1F0, 16 bytes long.
 Data: <0 &#207;	&#247;           > 30 04 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002536E28D650, 16 bytes long.
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{62} normal block at 0x000002536E28D830, 16 bytes long.
 Data: <  &#207;	&#247;           > 10 04 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002536E28D600, 16 bytes long.
 Data: <p &#207;	&#247;           > 70 04 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002536E28D100, 16 bytes long.
 Data: < &#192;&#205;	&#247;           > 18 C0 CD 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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