Task 38628483

Name cdk8_A31_A19_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND0149_5
Workunit 31577426
Created 24 Apr 2026, 19:11:57 UTC
Sent 24 Apr 2026, 19:12:14 UTC
Report deadline 29 Apr 2026, 19:12:14 UTC
Received 24 Apr 2026, 23:49:35 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 642860
Run time 1 min 9 sec
CPU time 4 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,076.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 207.56 MB
Peak swap size 12.04 GB
Peak disk usage 1.52 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>
01:47:30 (37392): wrapper (7.9.26016): starting
01:47:30 (37392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A19.inpcrd
QB_A31_A19_input.yaml
QB_A31_A19.pdb
QB_A31_A19.prmtop
QB_A31_A19_sys.xml
run.bat
run.sh
01:47:31 (37392): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:47:31 (37392): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
    self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 265, in _openmm_worker_makecontext
    self.simulation.loadState(self.basename + "_0.xml")
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\simulation.py", line 359, in loadState
    with open(file, 'r') as f:
         ^^^^^^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'QB_A31_A19_0.xml'
01:47:50 (37392): C:/Windows/system32/cmd.exe exited; CPU time 4.203125
01:47:50 (37392): app exit status: 0x16
01:47:50 (37392): 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: 507227 bytes.
Dumping objects ->
{3835350} normal block at 0x00000240375B8EC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835339} normal block at 0x00000240375B9390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835328} normal block at 0x00000240375B9160, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835317} normal block at 0x00000240375B98D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835306} normal block at 0x00000240375B9470, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835275} normal block at 0x0000024039415070, 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) : {3835262} normal block at 0x000002403758DAD0, 8 bytes long.
 Data: <  &#168;7@   > 00 00 A8 37 40 02 00 00 
{3833963} normal block at 0x000002403758D530, 8 bytes long.
 Data: <`&#216;W7@   > 60 D8 57 37 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024037581C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002403757F280, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000024037595B80, 16 bytes long.
 Data: <(hY7@           > 28 68 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000240375961C0, 16 bytes long.
 Data: < hY7@           > 00 68 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002403758F3B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000024037596440, 16 bytes long.
 Data: <&#216;gY7@           > D8 67 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024037595900, 16 bytes long.
 Data: <&#176;gY7@           > B0 67 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000240375960D0, 16 bytes long.
 Data: < gY7@           > 88 67 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000240375963F0, 16 bytes long.
 Data: <`gY7@           > 60 67 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024037593D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000024037595860, 16 bytes long.
 Data: <&#216; X7@           > D8 15 58 37 40 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002403758FCB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000024037596170, 16 bytes long.
 Data: <&#176; X7@           > B0 15 58 37 40 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024037596490, 16 bytes long.
 Data: <  X7@           > 88 15 58 37 40 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024037595BD0, 16 bytes long.
 Data: <` X7@           > 60 15 58 37 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024037595C70, 16 bytes long.
 Data: <8 X7@           > 38 15 58 37 40 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024037596080, 16 bytes long.
 Data: <  X7@           > 10 15 58 37 40 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024037596210, 16 bytes long.
 Data: <&#232; X7@           > E8 14 58 37 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002403758FB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000024037596030, 16 bytes long.
 Data: <&#192; X7@           > C0 14 58 37 40 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000240375814C0, 320 bytes long.
 Data: <0`Y7@    &#251;X7@   > 30 60 59 37 40 02 00 00 90 FB 58 37 40 02 00 00 
{277} normal block at 0x0000024037595A90, 16 bytes long.
 Data: <@gY7@           > 40 67 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024037595F90, 16 bytes long.
 Data: < gY7@           > 18 67 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002403758F830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000024037595810, 16 bytes long.
 Data: <&#240;fY7@           > F0 66 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002403758FA10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000240375958B0, 16 bytes long.
 Data: <8fY7@           > 38 66 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024037595630, 16 bytes long.
 Data: < fY7@           > 10 66 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024037596260, 16 bytes long.
 Data: <&#232;eY7@           > E8 65 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024037596300, 16 bytes long.
 Data: <&#192;eY7@           > C0 65 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024037595E00, 16 bytes long.
 Data: < eY7@           > 98 65 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024037595FE0, 16 bytes long.
 Data: <peY7@           > 70 65 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024037596350, 16 bytes long.
 Data: <`9Y7@           > 60 39 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024037593960, 40 bytes long.
 Data: <PcY7@   pPA9@   > 50 63 59 37 40 02 00 00 70 50 41 39 40 02 00 00 
{263} normal block at 0x0000024037595540, 16 bytes long.
 Data: <PeY7@           > 50 65 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024037595F40, 16 bytes long.
 Data: <(eY7@           > 28 65 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002403758F770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000240375959F0, 16 bytes long.
 Data: < eY7@           > 00 65 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024037596500, 992 bytes long.
 Data: <&#240;YY7@   p&#247;X7@   > F0 59 59 37 40 02 00 00 70 F7 58 37 40 02 00 00 
{95} normal block at 0x000002403758F5F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002403758DE40, 16 bytes long.
 Data: <07Y7@           > 30 37 59 37 40 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000024037593730, 40 bytes long.
 Data: <@&#222;X7@   &#240;&#245;X7@   > 40 DE 58 37 40 02 00 00 F0 F5 58 37 40 02 00 00 
{72} normal block at 0x000002403758DDA0, 16 bytes long.
 Data: < &#234;&#166;&#231;&#247;           > 80 EA A6 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002403758D0D0, 16 bytes long.
 Data: <@&#233;&#166;&#231;&#247;           > 40 E9 A6 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002403758D3A0, 16 bytes long.
 Data: <&#248;W&#163;&#231;&#247;           > F8 57 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002403758DC60, 16 bytes long.
 Data: <&#216;W&#163;&#231;&#247;           > D8 57 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002403758D710, 16 bytes long.
 Data: <P &#163;&#231;&#247;           > 50 04 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002403758D1C0, 16 bytes long.
 Data: <0 &#163;&#231;&#247;           > 30 04 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002403758D440, 16 bytes long.
 Data: <&#224; &#163;&#231;&#247;           > E0 02 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002403758D030, 16 bytes long.
 Data: <  &#163;&#231;&#247;           > 10 04 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002403758DD00, 16 bytes long.
 Data: <p &#163;&#231;&#247;           > 70 04 A3 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002403758DA80, 16 bytes long.
 Data: < &#192; &#231;&#247;           > 18 C0 A1 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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