Task 38627567

Name cdk8_A25_A18_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND4358_2
Workunit 31577383
Created 24 Apr 2026, 12:19:58 UTC
Sent 24 Apr 2026, 12:22:11 UTC
Report deadline 29 Apr 2026, 12:22:11 UTC
Received 24 Apr 2026, 15:24:37 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 629717
Run time 1 min 42 sec
CPU time 15 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 376.51 MB
Peak swap size 12.21 GB
Peak disk usage 3.44 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:22:15 (94892): wrapper (7.9.26016): starting
10:22:15 (94892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A18.inpcrd
QB_A25_A18_input.yaml
QB_A25_A18.pdb
QB_A25_A18.prmtop
QB_A25_A18_sys.xml
run.bat
run.sh
10:22:16 (94892): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:22:16 (94892): 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\25\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\25\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\25\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\25\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\25\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\25\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\25\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\25\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\25\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_A25_A18_0.xml'
10:22:58 (94892): C:/Windows/system32/cmd.exe exited; CPU time 15.234375
10:22:58 (94892): app exit status: 0x16
10:22:58 (94892): 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: 1395089 bytes.
Dumping objects ->
{3835311} normal block at 0x0000019D0EE7A8C0, 48 bytes long.
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{3835300} normal block at 0x0000019D0EE7A540, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000019D0EE7AC40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x0000019D0EE7AA80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000019D0EE7AD20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x0000019D10ADCD00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000019D10B3F390, 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) : {3835222} normal block at 0x0000019D0EE4DF80, 8 bytes long.
 Data: <  "     > 00 00 22 0F 9D 01 00 00 
{3834575} normal block at 0x0000019D10B3F180, 102 bytes long.
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{3833961} normal block at 0x0000019D0EE4D5D0, 8 bytes long.
 Data: < P&#184;     > 10 50 B8 10 9D 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019D0EE40B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019D0EE41D30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000019D0EE56100, 16 bytes long.
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{295} normal block at 0x0000019D0EE55AC0, 16 bytes long.
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{294} normal block at 0x0000019D0EE51790, 32 bytes long.
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{293} normal block at 0x0000019D0EE56060, 16 bytes long.
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{292} normal block at 0x0000019D0EE55A20, 16 bytes long.
 Data: < j&#229;             > 10 6A E5 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019D0EE55F20, 16 bytes long.
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{290} normal block at 0x0000019D0EE55E80, 16 bytes long.
 Data: <&#192;i&#229;             > C0 69 E5 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019D0EE53C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000019D0EE56010, 16 bytes long.
 Data: <&#168;&#254;&#227;             > A8 FE E3 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019D0EE51EB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000019D0EE562E0, 16 bytes long.
 Data: < &#254;&#227;             > 80 FE E3 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019D0EE55E30, 16 bytes long.
 Data: <X&#254;&#227;             > 58 FE E3 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019D0EE56560, 16 bytes long.
 Data: <0&#254;&#227;             > 30 FE E3 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019D0EE55980, 16 bytes long.
 Data: < &#254;&#227;             > 08 FE E3 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019D0EE56290, 16 bytes long.
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{280} normal block at 0x0000019D0EE56240, 16 bytes long.
 Data: <&#184;&#253;&#227;             > B8 FD E3 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019D0EE51670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000019D0EE55D40, 16 bytes long.
 Data: < &#253;&#227;             > 90 FD E3 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019D0EE3FD90, 320 bytes long.
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{276} normal block at 0x0000019D0EE55930, 16 bytes long.
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{275} normal block at 0x0000019D0EE55890, 16 bytes long.
 Data: <xi&#229;             > 78 69 E5 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019D0EE516D0, 32 bytes long.
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{273} normal block at 0x0000019D0EE55ED0, 16 bytes long.
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{272} normal block at 0x0000019D0EE518B0, 32 bytes long.
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{271} normal block at 0x0000019D0EE55C50, 16 bytes long.
 Data: < h&#229;             > 98 68 E5 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019D0EE561A0, 16 bytes long.
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{269} normal block at 0x0000019D0EE561F0, 16 bytes long.
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{268} normal block at 0x0000019D0EE55DE0, 16 bytes long.
 Data: < h&#229;             > 20 68 E5 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019D0EE55C00, 16 bytes long.
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{266} normal block at 0x0000019D0EE55BB0, 16 bytes long.
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{264} normal block at 0x0000019D0EE560B0, 16 bytes long.
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{263} normal block at 0x0000019D0EE53D10, 40 bytes long.
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{262} normal block at 0x0000019D0EE55D90, 16 bytes long.
 Data: <&#176;g&#229;             > B0 67 E5 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019D0EE559D0, 16 bytes long.
 Data: < g&#229;             > 88 67 E5 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019D0EE51D30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000019D0EE558E0, 16 bytes long.
 Data: <`g&#229;             > 60 67 E5 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019D0EE56760, 992 bytes long.
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{94} normal block at 0x0000019D0EE51370, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000019D0EE4DE90, 16 bytes long.
 Data: < @&#229;             > 90 40 E5 0E 9D 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000019D0EE54090, 40 bytes long.
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{71} normal block at 0x0000019D0EE4D620, 16 bytes long.
 Data: < &#234;V&#243;&#246;           > 80 EA 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019D0EE4DF30, 16 bytes long.
 Data: <@&#233;V&#243;&#246;           > 40 E9 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019D0EE4DE40, 16 bytes long.
 Data: <&#248;WS&#243;&#246;           > F8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019D0EE4D850, 16 bytes long.
 Data: <&#216;WS&#243;&#246;           > D8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019D0EE4D8A0, 16 bytes long.
 Data: <P S&#243;&#246;           > 50 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019D0EE4D580, 16 bytes long.
 Data: <0 S&#243;&#246;           > 30 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019D0EE4D4E0, 16 bytes long.
 Data: <&#224; S&#243;&#246;           > E0 02 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019D0EE4DC10, 16 bytes long.
 Data: <  S&#243;&#246;           > 10 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019D0EE4DBC0, 16 bytes long.
 Data: <p S&#243;&#246;           > 70 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019D0EE4DCB0, 16 bytes long.
 Data: < &#192;Q&#243;&#246;           > 18 C0 51 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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