Task 38583431

Name PFKFB3_A17_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND0419_1
Workunit 31547387
Created 14 Dec 2025, 5:00:43 UTC
Sent 14 Dec 2025, 5:00:50 UTC
Report deadline 19 Dec 2025, 5:00:50 UTC
Received 14 Dec 2025, 11:41:59 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628466
Run time 2 hours 25 min 30 sec
CPU time 2 hours 15 min 6 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 49,331.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 772.20 MB
Peak swap size 7.11 GB
Peak disk usage 3.41 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>
01:14:52 (10624): wrapper (7.9.26016): starting
01:14:52 (10624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A37_0.pdb
QB_A17_A37_0.xml
QB_A17_A37_equil.pdb
QB_A17_A37.inpcrd
QB_A17_A37_input.yaml
QB_A17_A37_mdlambda.pdb
QB_A17_A37_min.pdb
QB_A17_A37_npt.pdb
QB_A17_A37.pdb
QB_A17_A37.prmtop
QB_A17_A37_sys.xml
QB_A17_A37_therm.pdb
run.bat
run.sh
01:14:55 (10624): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:14:55 (10624): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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
03:39:56 (10624): C:/Windows/system32/cmd.exe exited; CPU time 8106.453125
03:39:56 (10624): app exit status: 0x16
03:39:56 (10624): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 122367905 bytes.
Dumping objects ->
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{3835565} normal block at 0x00000243B9705BA0, 48 bytes long.
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{3835554} normal block at 0x00000243B9705A50, 48 bytes long.
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{3835543} normal block at 0x00000243B97059E0, 48 bytes long.
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{3835532} normal block at 0x00000243B9705900, 48 bytes long.
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{3835501} normal block at 0x00000243BB3EC940, 64 bytes long.
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{3835490} normal block at 0x00000243BB394700, 235 bytes long.
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..\api\boinc_api.cpp(309) : {3835487} normal block at 0x00000243B96FDA00, 8 bytes long.
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{3834706} normal block at 0x00000243BB394E20, 235 bytes long.
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{3833955} normal block at 0x00000243B96FE220, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000243B96F1CC0, 260 bytes long.
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{294} normal block at 0x00000243B96F2C90, 80 bytes long.
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{293} normal block at 0x00000243B97063A0, 16 bytes long.
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{292} normal block at 0x00000243B9706170, 16 bytes long.
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{291} normal block at 0x00000243B97015C0, 32 bytes long.
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{290} normal block at 0x00000243B9706800, 16 bytes long.
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{289} normal block at 0x00000243B9706B20, 16 bytes long.
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{288} normal block at 0x00000243B9706030, 16 bytes long.
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{287} normal block at 0x00000243B9706210, 16 bytes long.
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{286} normal block at 0x00000243B9705890, 48 bytes long.
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{285} normal block at 0x00000243B9706A30, 16 bytes long.
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{284} normal block at 0x00000243B9701560, 32 bytes long.
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{283} normal block at 0x00000243B9706AD0, 16 bytes long.
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{281} normal block at 0x00000243B97067B0, 16 bytes long.
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{280} normal block at 0x00000243B9706530, 16 bytes long.
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{279} normal block at 0x00000243B9706620, 16 bytes long.
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{278} normal block at 0x00000243B9706490, 16 bytes long.
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{277} normal block at 0x00000243B9706760, 16 bytes long.
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{276} normal block at 0x00000243B9701E00, 32 bytes long.
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{275} normal block at 0x00000243B97069E0, 16 bytes long.
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{273} normal block at 0x00000243B97063F0, 16 bytes long.
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{272} normal block at 0x00000243B9706D00, 16 bytes long.
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{271} normal block at 0x00000243B97013E0, 32 bytes long.
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{270} normal block at 0x00000243B9706710, 16 bytes long.
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{269} normal block at 0x00000243B97016E0, 32 bytes long.
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{268} normal block at 0x00000243B9706120, 16 bytes long.
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{267} normal block at 0x00000243B9706440, 16 bytes long.
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{266} normal block at 0x00000243B97064E0, 16 bytes long.
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{263} normal block at 0x00000243B9705FE0, 16 bytes long.
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{261} normal block at 0x00000243B9705E00, 16 bytes long.
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{260} normal block at 0x00000243B9705AC0, 40 bytes long.
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{258} normal block at 0x00000243B9706CB0, 16 bytes long.
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{257} normal block at 0x00000243B97017A0, 32 bytes long.
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{256} normal block at 0x00000243B97065D0, 16 bytes long.
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{255} normal block at 0x00000243B97070A0, 992 bytes long.
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{91} normal block at 0x00000243B9701DA0, 32 bytes long.
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{90} normal block at 0x00000243B96FE040, 16 bytes long.
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{89} normal block at 0x00000243B96EEB20, 40 bytes long.
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{68} normal block at 0x00000243B96FE540, 16 bytes long.
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{67} normal block at 0x00000243B96FD690, 16 bytes long.
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{66} normal block at 0x00000243B96FDFF0, 16 bytes long.
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{65} normal block at 0x00000243B96FDC80, 16 bytes long.
 Data: <&#216;W^w&#246;           > D8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000243B96FD730, 16 bytes long.
 Data: <P ^w&#246;           > 50 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000243B96FDC30, 16 bytes long.
 Data: <0 ^w&#246;           > 30 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000243B96FDF00, 16 bytes long.
 Data: <&#224; ^w&#246;           > E0 02 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000243B96FE180, 16 bytes long.
 Data: <  ^w&#246;           > 10 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000243B96FE310, 16 bytes long.
 Data: <p ^w&#246;           > 70 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000243B96FDE60, 16 bytes long.
 Data: < &#192;\w&#246;           > 18 C0 5C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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