Task 38644603

Name p38_3_A26_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND7261_0
Workunit 31590060
Created 9 May 2026, 0:32:43 UTC
Sent 9 May 2026, 0:32:46 UTC
Report deadline 14 May 2026, 0:32:46 UTC
Received 10 May 2026, 15:43:21 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 606121
Run time 3 hours 24 min
CPU time 3 hours 20 min 25 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 17,953.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.79 MB
Peak swap size 5.35 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Az oper�ci�s rendszer nem tudja futtatni a k�vetkez� programot: (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:20:17 (11024): wrapper (7.9.26016): starting
14:20:17 (11024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
14:20:19 (11024): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:20:19 (11024): 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 'E:\ProgramData\BOINC\slots\2\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 'E:\ProgramData\BOINC\slots\2\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 "E:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\2\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
17:41:59 (11024): C:/Windows/system32/cmd.exe exited; CPU time 12025.296875
17:41:59 (11024): app exit status: 0x16
17:41:59 (11024): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 188527321 bytes.
Dumping objects ->
{3835253} normal block at 0x00000200EB141170, 48 bytes long.
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{3835242} normal block at 0x00000200EB140B50, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x00000200EB140E60, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x00000200EB141480, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x00000200EB140AE0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x00000200EB233DB0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x00000200E96EE600, 145 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) : {3835164} normal block at 0x00000200E96972F0, 8 bytes long.
 Data: <  5&#235;    > 00 00 35 EB 00 02 00 00 
{3834552} normal block at 0x00000200E96EE940, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000200E96971B0, 8 bytes long.
 Data: <&#208;&#209; &#235;    > D0 D1 1B EB 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000200E96A2380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000200E968DAE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000200E96A4400, 16 bytes long.
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{289} normal block at 0x00000200E96A43B0, 16 bytes long.
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{288} normal block at 0x00000200E969D9F0, 32 bytes long.
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{287} normal block at 0x00000200E96A3FA0, 16 bytes long.
 Data: < Gj&#233;            > 98 47 6A E9 00 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000200E96A3A50, 16 bytes long.
 Data: <pGj&#233;            > 70 47 6A E9 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000200E96A3F50, 16 bytes long.
 Data: <HGj&#233;            > 48 47 6A E9 00 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000200E96A3C80, 16 bytes long.
 Data: < Gj&#233;            > 20 47 6A E9 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000200E969B960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000200E96A3F00, 16 bytes long.
 Data: < 3j&#233;            > 98 33 6A E9 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000200E969D450, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000200E96A35F0, 16 bytes long.
 Data: <p3j&#233;            > 70 33 6A E9 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000200E96A3EB0, 16 bytes long.
 Data: <H3j&#233;            > 48 33 6A E9 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000200E96A4450, 16 bytes long.
 Data: < 3j&#233;            > 20 33 6A E9 00 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000200E96A4220, 16 bytes long.
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{275} normal block at 0x00000200E96A3A00, 16 bytes long.
 Data: <&#208;2j&#233;            > D0 32 6A E9 00 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000200E96A39B0, 16 bytes long.
 Data: <&#168;2j&#233;            > A8 32 6A E9 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000200E969D330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000200E96A35A0, 16 bytes long.
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{271} normal block at 0x00000200E96A3280, 320 bytes long.
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{270} normal block at 0x00000200E96A3C30, 16 bytes long.
 Data: < Gj&#233;            > 00 47 6A E9 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000200E96A3550, 16 bytes long.
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{268} normal block at 0x00000200E969D390, 32 bytes long.
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{267} normal block at 0x00000200E96A4360, 16 bytes long.
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{266} normal block at 0x00000200E969D7B0, 32 bytes long.
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{265} normal block at 0x00000200E96A3960, 16 bytes long.
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{264} normal block at 0x00000200E96A3E60, 16 bytes long.
 Data: <&#208;Ej&#233;            > D0 45 6A E9 00 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000200E96A3BE0, 16 bytes long.
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{262} normal block at 0x00000200E96A38C0, 16 bytes long.
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{261} normal block at 0x00000200E96A4180, 16 bytes long.
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{260} normal block at 0x00000200E96A3E10, 16 bytes long.
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{258} normal block at 0x00000200E96A3DC0, 16 bytes long.
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{257} normal block at 0x00000200E969BF10, 40 bytes long.
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{256} normal block at 0x00000200E96A3870, 16 bytes long.
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{255} normal block at 0x00000200E96A3D70, 16 bytes long.
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{254} normal block at 0x00000200E969DC90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000200E96A3910, 16 bytes long.
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{252} normal block at 0x00000200E96A44C0, 992 bytes long.
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{88} normal block at 0x00000200E969DE10, 32 bytes long.
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{87} normal block at 0x00000200E9696D50, 16 bytes long.
 Data: <`&#192;i&#233;            > 60 C0 69 E9 00 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000200E969C060, 40 bytes long.
 Data: <Pmi&#233;     &#222;i&#233;    > 50 6D 69 E9 00 02 00 00 10 DE 69 E9 00 02 00 00 
{65} normal block at 0x00000200E96977F0, 16 bytes long.
 Data: < &#234;D &#246;           > 80 EA 44 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000200E9697570, 16 bytes long.
 Data: <@&#233;D &#246;           > 40 E9 44 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000200E9697430, 16 bytes long.
 Data: <&#248;WA &#246;           > F8 57 41 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000200E9697A20, 16 bytes long.
 Data: <&#216;WA &#246;           > D8 57 41 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000200E9697520, 16 bytes long.
 Data: <P A &#246;           > 50 04 41 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000200E96973E0, 16 bytes long.
 Data: <0 A &#246;           > 30 04 41 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000200E96977A0, 16 bytes long.
 Data: <&#224; A &#246;           > E0 02 41 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000200E9697250, 16 bytes long.
 Data: <  A &#246;           > 10 04 41 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000200E9696CB0, 16 bytes long.
 Data: <p A &#246;           > 70 04 41 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000200E9697750, 16 bytes long.
 Data: < &#192;? &#246;           > 18 C0 3F 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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