Task 38581206

Name PFKFB3_A27_A10_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND9460_0
Workunit 31545732
Created 12 Dec 2025, 10:38:53 UTC
Sent 12 Dec 2025, 10:39:03 UTC
Report deadline 17 Dec 2025, 10:39:03 UTC
Received 13 Dec 2025, 10:08:33 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 607149
Run time 4 hours 0 min 34 sec
CPU time 4 hours 0 min 34 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 20,852.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 772.62 MB
Peak swap size 7.01 GB
Peak disk usage 3.49 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>
22:55:07 (123204): wrapper (7.9.26016): starting
22:55:07 (123204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10_equil.pdb
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10_mdlambda.pdb
QB_A27_A10_min.pdb
QB_A27_A10_npt.pdb
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
QB_A27_A10_therm.pdb
run.bat
run.sh
22:55:09 (123204): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:55:09 (123204): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\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
03:07:10 (123204): C:/Windows/system32/cmd.exe exited; CPU time 14434.234375
03:07:10 (123204): app exit status: 0x16
03:07:10 (123204): 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: 316587949 bytes.
Dumping objects ->
{3835596} normal block at 0x0000015423951640, 48 bytes long.
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{3835585} normal block at 0x00000154239513A0, 48 bytes long.
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{3835574} normal block at 0x0000015423951410, 48 bytes long.
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{3835563} normal block at 0x0000015423950AE0, 48 bytes long.
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{3835552} normal block at 0x0000015423950A70, 48 bytes long.
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{3835521} normal block at 0x00000154239FCE80, 64 bytes long.
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{3835510} normal block at 0x0000015423A5E7E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835507} normal block at 0x0000015421F076E0, 8 bytes long.
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{3834711} normal block at 0x0000015423A5E470, 102 bytes long.
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{3833959} normal block at 0x0000015421F072D0, 8 bytes long.
 Data: < &#147;&#169;#T   > 20 93 A9 23 54 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000015421F117D0, 260 bytes long.
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{296} normal block at 0x0000015421F07E70, 80 bytes long.
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{295} normal block at 0x0000015421F12860, 16 bytes long.
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{294} normal block at 0x0000015421F13300, 16 bytes long.
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{293} normal block at 0x0000015421F0C110, 32 bytes long.
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{292} normal block at 0x0000015421F135D0, 16 bytes long.
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{291} normal block at 0x0000015421F13670, 16 bytes long.
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{290} normal block at 0x0000015421F13530, 16 bytes long.
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{289} normal block at 0x0000015421F12CC0, 16 bytes long.
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{288} normal block at 0x0000015421F0D8A0, 48 bytes long.
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{287} normal block at 0x0000015421F12A90, 16 bytes long.
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{286} normal block at 0x0000015421F0BF90, 32 bytes long.
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{285} normal block at 0x0000015421F13350, 16 bytes long.
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{283} normal block at 0x0000015421F128B0, 16 bytes long.
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{282} normal block at 0x0000015421F13580, 16 bytes long.
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{281} normal block at 0x0000015421F132B0, 16 bytes long.
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{280} normal block at 0x0000015421F13260, 16 bytes long.
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{279} normal block at 0x0000015421F13210, 16 bytes long.
 Data: < &#181;&#239;!T           > 18 B5 EF 21 54 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015421F0C1D0, 32 bytes long.
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{277} normal block at 0x0000015421F13490, 16 bytes long.
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{276} normal block at 0x0000015421EFB4F0, 320 bytes long.
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{275} normal block at 0x0000015421F131C0, 16 bytes long.
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{274} normal block at 0x0000015421F13170, 16 bytes long.
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{273} normal block at 0x0000015421F0C410, 32 bytes long.
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{272} normal block at 0x0000015421F129F0, 16 bytes long.
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{271} normal block at 0x0000015421F0BBD0, 32 bytes long.
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{270} normal block at 0x0000015421F129A0, 16 bytes long.
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{269} normal block at 0x0000015421F13710, 16 bytes long.
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{268} normal block at 0x0000015421F130D0, 16 bytes long.
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{267} normal block at 0x0000015421F13760, 16 bytes long.
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{265} normal block at 0x0000015421F12EF0, 16 bytes long.
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{263} normal block at 0x0000015421F12B30, 16 bytes long.
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{262} normal block at 0x0000015421F0D980, 40 bytes long.
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{261} normal block at 0x0000015421F134E0, 16 bytes long.
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{260} normal block at 0x0000015421F12A40, 16 bytes long.
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{259} normal block at 0x0000015421F0C050, 32 bytes long.
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{258} normal block at 0x0000015421F12FE0, 16 bytes long.
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{257} normal block at 0x0000015421F14C30, 992 bytes long.
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{93} normal block at 0x0000015421F0BED0, 32 bytes long.
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{92} normal block at 0x0000015421F07690, 16 bytes long.
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{91} normal block at 0x0000015421F0D590, 40 bytes long.
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{70} normal block at 0x0000015421F070A0, 16 bytes long.
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{69} normal block at 0x0000015421F07870, 16 bytes long.
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{68} normal block at 0x0000015421F07640, 16 bytes long.
 Data: <&#248;WJ&#201;&#247;           > F8 57 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015421F075F0, 16 bytes long.
 Data: <&#216;WJ&#201;&#247;           > D8 57 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015421F07550, 16 bytes long.
 Data: <P J&#201;&#247;           > 50 04 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015421F074B0, 16 bytes long.
 Data: <0 J&#201;&#247;           > 30 04 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015421F06DD0, 16 bytes long.
 Data: <&#224; J&#201;&#247;           > E0 02 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015421F07910, 16 bytes long.
 Data: <  J&#201;&#247;           > 10 04 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015421F06FB0, 16 bytes long.
 Data: <p J&#201;&#247;           > 70 04 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015421F07500, 16 bytes long.
 Data: < &#192;H&#201;&#247;           > 18 C0 48 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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