Task 38631847

Name cdk8_A31_A23_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND0240_3
Workunit 31577437
Created 26 Apr 2026, 4:07:45 UTC
Sent 26 Apr 2026, 4:07:52 UTC
Report deadline 1 May 2026, 4:07:52 UTC
Received 26 Apr 2026, 5:22:02 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 632144
Run time 56 sec
CPU time 4 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 388.68 MB
Peak swap size 6.22 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:20:29 (96376): wrapper (7.9.26016): starting
22:20:29 (96376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
run.bat
run.sh
22:20:30 (96376): Library/usr/bin/tar.exe exited; CPU time 0.031250
22:20:30 (96376): 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_A23_0.xml'
22:20:45 (96376): C:/Windows/system32/cmd.exe exited; CPU time 4.375000
22:20:45 (96376): app exit status: 0x16
22:20:45 (96376): 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: 737667 bytes.
Dumping objects ->
{3835628} normal block at 0x000002187F516210, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x000002187EAE5BA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000002187EAE5B30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000002187EAE5F20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000002187EAE5AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000002187F48A720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000002187F4A08B0, 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) : {3835539} normal block at 0x000002187EADE2F0, 8 bytes long.
 Data: <  &#249;~    > 00 00 F9 7E 18 02 00 00 
{3834728} normal block at 0x000002187F4A1040, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000002187EADEBB0, 8 bytes long.
 Data: <p&#232;9     > 70 E8 39 7F 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002187EAD1D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002187EAD2E50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002187EAE71F0, 16 bytes long.
 Data: <Hy&#174;~            > 48 79 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002187EAE75B0, 16 bytes long.
 Data: < y&#174;~            > 20 79 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002187EAE0B90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002187EAE74C0, 16 bytes long.
 Data: <&#248;x&#174;~            > F8 78 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002187EAE69D0, 16 bytes long.
 Data: <&#208;x&#174;~            > D0 78 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002187EAE66B0, 16 bytes long.
 Data: <&#168;x&#174;~            > A8 78 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002187EAE73D0, 16 bytes long.
 Data: < x&#174;~            > 80 78 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002187EAE6000, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002187EAE6890, 16 bytes long.
 Data: <&#200;&#251;&#172;~            > C8 FB AC 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002187EAE0830, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002187EAE7380, 16 bytes long.
 Data: <&#160;&#251;&#172;~            > A0 FB AC 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002187EAE6660, 16 bytes long.
 Data: <x&#251;&#172;~            > 78 FB AC 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002187EAE71A0, 16 bytes long.
 Data: <P&#251;&#172;~            > 50 FB AC 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002187EAE6C00, 16 bytes long.
 Data: <(&#251;&#172;~            > 28 FB AC 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002187EAE6D90, 16 bytes long.
 Data: < &#251;&#172;~            > 00 FB AC 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002187EAE6840, 16 bytes long.
 Data: <&#216;&#250;&#172;~            > D8 FA AC 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002187EAE0AD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002187EAE70B0, 16 bytes long.
 Data: <&#176;&#250;&#172;~            > B0 FA AC 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002187EACFAB0, 320 bytes long.
 Data: <&#176;p&#174;~    &#208; &#174;~    > B0 70 AE 7E 18 02 00 00 D0 0A AE 7E 18 02 00 00 
{279} normal block at 0x000002187EAE7150, 16 bytes long.
 Data: <`x&#174;~            > 60 78 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002187EAE7100, 16 bytes long.
 Data: <8x&#174;~            > 38 78 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002187EAE0E30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002187EAE6980, 16 bytes long.
 Data: < x&#174;~            > 10 78 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002187EAE0290, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002187EAE72E0, 16 bytes long.
 Data: <Xw&#174;~            > 58 77 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002187EAE7470, 16 bytes long.
 Data: <0w&#174;~            > 30 77 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002187EAE6A20, 16 bytes long.
 Data: < w&#174;~            > 08 77 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002187EAE7510, 16 bytes long.
 Data: <&#224;v&#174;~            > E0 76 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002187EAE7330, 16 bytes long.
 Data: <&#184;v&#174;~            > B8 76 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002187EAE6AC0, 16 bytes long.
 Data: < v&#174;~            > 90 76 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002187EAE6BB0, 16 bytes long.
 Data: <Pa&#174;~            > 50 61 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002187EAE6150, 40 bytes long.
 Data: <&#176;k&#174;~     &#167;H     > B0 6B AE 7E 18 02 00 00 20 A7 48 7F 18 02 00 00 
{265} normal block at 0x000002187EAE7010, 16 bytes long.
 Data: <pv&#174;~            > 70 76 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002187EAE7420, 16 bytes long.
 Data: <Hv&#174;~            > 48 76 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002187EAE07D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002187EAE6D40, 16 bytes long.
 Data: < v&#174;~            > 20 76 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002187EAE7620, 992 bytes long.
 Data: <@m&#174;~    &#208; &#174;~    > 40 6D AE 7E 18 02 00 00 D0 07 AE 7E 18 02 00 00 
{97} normal block at 0x000002187EAE0D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002187EADE390, 16 bytes long.
 Data: <0%&#174;~            > 30 25 AE 7E 18 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002187EAE2530, 40 bytes long.
 Data: < &#227;&#173;~    p &#174;~    > 90 E3 AD 7E 18 02 00 00 70 0D AE 7E 18 02 00 00 
{74} normal block at 0x000002187EADE2A0, 16 bytes long.
 Data: < &#234; w&#246;           > 80 EA 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002187EADE5C0, 16 bytes long.
 Data: <@&#233; w&#246;           > 40 E9 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002187EADE4D0, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002187EADE110, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002187EADDF80, 16 bytes long.
 Data: <P  w&#246;           > 50 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002187EADE250, 16 bytes long.
 Data: <0  w&#246;           > 30 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002187EADEA20, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002187EADEC50, 16 bytes long.
 Data: <   w&#246;           > 10 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002187EADE3E0, 16 bytes long.
 Data: <p  w&#246;           > 70 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002187EADE980, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 19 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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