Task 38581870

Name JNK1_A25_A31_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND5206_0
Workunit 31546273
Created 12 Dec 2025, 16:37:07 UTC
Sent 12 Dec 2025, 16:37:10 UTC
Report deadline 17 Dec 2025, 16:37:10 UTC
Received 14 Dec 2025, 2:38:09 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 641248
Run time 8 hours 32 min 9 sec
CPU time 8 hours 32 min 2 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 6,743.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.75 MB
Peak swap size 11.34 GB
Peak disk usage 3.33 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:05:33 (11240): wrapper (7.9.26016): starting
19:05:33 (11240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A31_0.pdb
QB_A25_A31_0.xml
QB_A25_A31_equil.pdb
QB_A25_A31.inpcrd
QB_A25_A31_input.yaml
QB_A25_A31_mdlambda.pdb
QB_A25_A31_min.pdb
QB_A25_A31_npt.pdb
QB_A25_A31_out_merged_nowater.pdb
QB_A25_A31.pdb
QB_A25_A31.prmtop
QB_A25_A31_sys.xml
QB_A25_A31_therm.pdb
run.bat
run.sh
19:05:35 (11240): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:05:35 (11240): 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\28\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\28\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\28\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\28\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\28\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\28\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
03:36:36 (11240): C:/Windows/system32/cmd.exe exited; CPU time 30722.218750
03:36:36 (11240): app exit status: 0x16
03:36:36 (11240): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 462648625 bytes.
Dumping objects ->
{3835468} normal block at 0x0000024FAAE1C900, 48 bytes long.
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{3835457} normal block at 0x0000024FAAE1C660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x0000024FA9230220, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x0000024FA9230760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x0000024FA9230370, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x0000024FAAE64C00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x0000024FAAEC5030, 180 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) : {3835379} normal block at 0x0000024FA922DE50, 8 bytes long.
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{3834661} normal block at 0x0000024FAAEC4F40, 180 bytes long.
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{3833959} normal block at 0x0000024FA922DB80, 8 bytes long.
 Data: <&#176;1&#236;&#170;O   > B0 31 EC AA 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024FA9221160, 260 bytes long.
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{296} normal block at 0x0000024FA9222680, 80 bytes long.
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{295} normal block at 0x0000024FA92361B0, 16 bytes long.
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{294} normal block at 0x0000024FA9235CB0, 16 bytes long.
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{293} normal block at 0x0000024FA9231680, 32 bytes long.
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{292} normal block at 0x0000024FA9235C60, 16 bytes long.
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{291} normal block at 0x0000024FA9235C10, 16 bytes long.
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{290} normal block at 0x0000024FA9235850, 16 bytes long.
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{289} normal block at 0x0000024FA9235BC0, 16 bytes long.
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{288} normal block at 0x0000024FA92300D0, 48 bytes long.
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{287} normal block at 0x0000024FA9235300, 16 bytes long.
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{286} normal block at 0x0000024FA9230B40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000024FA9236160, 16 bytes long.
 Data: <@ "&#169;O           > 40 02 22 A9 4F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024FA92356C0, 16 bytes long.
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{282} normal block at 0x0000024FA9235710, 16 bytes long.
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{281} normal block at 0x0000024FA9236110, 16 bytes long.
 Data: <&#200; "&#169;O           > C8 01 22 A9 4F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024FA9235800, 16 bytes long.
 Data: <&#160; "&#169;O           > A0 01 22 A9 4F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024FA9235F30, 16 bytes long.
 Data: <x "&#169;O           > 78 01 22 A9 4F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024FA9230DE0, 32 bytes long.
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{277} normal block at 0x0000024FA9235B70, 16 bytes long.
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{276} normal block at 0x0000024FA9220150, 320 bytes long.
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{275} normal block at 0x0000024FA92354E0, 16 bytes long.
 Data: <`f#&#169;O           > 60 66 23 A9 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024FA92360C0, 16 bytes long.
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{273} normal block at 0x0000024FA92311A0, 32 bytes long.
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{272} normal block at 0x0000024FA9236070, 16 bytes long.
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{271} normal block at 0x0000024FA9231620, 32 bytes long.
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{270} normal block at 0x0000024FA9235440, 16 bytes long.
 Data: <Xe#&#169;O           > 58 65 23 A9 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024FA9236200, 16 bytes long.
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{268} normal block at 0x0000024FA9235B20, 16 bytes long.
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{267} normal block at 0x0000024FA92353F0, 16 bytes long.
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{266} normal block at 0x0000024FA9235EE0, 16 bytes long.
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{265} normal block at 0x0000024FA9235E90, 16 bytes long.
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{263} normal block at 0x0000024FA9236020, 16 bytes long.
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{262} normal block at 0x0000024FA92306F0, 40 bytes long.
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{261} normal block at 0x0000024FA9235FD0, 16 bytes long.
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{260} normal block at 0x0000024FA9235760, 16 bytes long.
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{259} normal block at 0x0000024FA9230D80, 32 bytes long.
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{258} normal block at 0x0000024FA92359E0, 16 bytes long.
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{257} normal block at 0x0000024FA9236420, 992 bytes long.
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{93} normal block at 0x0000024FA92309C0, 32 bytes long.
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{92} normal block at 0x0000024FA922D9F0, 16 bytes long.
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{91} normal block at 0x0000024FA921D1C0, 40 bytes long.
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{70} normal block at 0x0000024FA922DDB0, 16 bytes long.
 Data: < &#234;X(&#246;           > 80 EA 58 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024FA922D090, 16 bytes long.
 Data: <@&#233;X(&#246;           > 40 E9 58 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024FA922D040, 16 bytes long.
 Data: <&#248;WU(&#246;           > F8 57 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024FA922DAE0, 16 bytes long.
 Data: <&#216;WU(&#246;           > D8 57 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024FA922D770, 16 bytes long.
 Data: <P U(&#246;           > 50 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024FA922D270, 16 bytes long.
 Data: <0 U(&#246;           > 30 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024FA922D1D0, 16 bytes long.
 Data: <&#224; U(&#246;           > E0 02 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024FA922D180, 16 bytes long.
 Data: <  U(&#246;           > 10 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024FA922DA90, 16 bytes long.
 Data: <p U(&#246;           > 70 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024FA922D950, 16 bytes long.
 Data: < &#192;S(&#246;           > 18 C0 53 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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