Task 38627451

Name cdk8_A31_A23_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND7486_0
Workunit 31577434
Created 24 Apr 2026, 11:54:16 UTC
Sent 24 Apr 2026, 12:10:41 UTC
Report deadline 29 Apr 2026, 12:10:41 UTC
Received 24 Apr 2026, 12:50:08 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 638259
Run time 2 min 25 sec
CPU time 18 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,070.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 192.50 MB
Peak swap size 3.01 GB
Peak disk usage 3.44 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>
07:48:03 (11180): wrapper (7.9.26016): starting
07:48:03 (11180): 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
07:48:05 (11180): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:48:05 (11180): 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'
07:48:48 (11180): C:/Windows/system32/cmd.exe exited; CPU time 18.437500
07:48:48 (11180): app exit status: 0x16
07:48:48 (11180): 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: 840569 bytes.
Dumping objects ->
{3835273} normal block at 0x0000021D89F9C730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000021D89F9C880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000021D882F4AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x0000021D882F48E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000021D882F4950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x0000021D89FEB0D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000021D89FFE1B0, 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) : {3835184} normal block at 0x0000021D882ED2A0, 8 bytes long.
 Data: <  k     > 00 00 6B 88 1D 02 00 00 
{3834563} normal block at 0x0000021D89FFE940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000021D882ED4D0, 8 bytes long.
 Data: < &#214;-     > 90 D6 2D 88 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000021D882E0BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021D882E1F60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000021D882F5BD0, 16 bytes long.
 Data: <&#168;e/             > A8 65 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021D882F5EF0, 16 bytes long.
 Data: < e/             > 80 65 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021D882F0D30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000021D882F5CC0, 16 bytes long.
 Data: <Xe/             > 58 65 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021D882F5B80, 16 bytes long.
 Data: <0e/             > 30 65 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021D882F5360, 16 bytes long.
 Data: < e/             > 08 65 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021D882F5810, 16 bytes long.
 Data: <&#224;d/             > E0 64 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021D882F4B10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000021D882F5860, 16 bytes long.
 Data: <h&#192;-             > 68 C0 2D 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021D882F0A90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000021D882F60D0, 16 bytes long.
 Data: <@&#192;-             > 40 C0 2D 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021D882F5AE0, 16 bytes long.
 Data: < &#192;-             > 18 C0 2D 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021D882F5950, 16 bytes long.
 Data: <&#240;&#191;-             > F0 BF 2D 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021D882F6170, 16 bytes long.
 Data: <&#200;&#191;-             > C8 BF 2D 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021D882F5310, 16 bytes long.
 Data: <&#160;&#191;-             > A0 BF 2D 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021D882F5450, 16 bytes long.
 Data: <x&#191;-             > 78 BF 2D 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021D882F0F10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000021D882F5C70, 16 bytes long.
 Data: <P&#191;-             > 50 BF 2D 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021D882DBF50, 320 bytes long.
 Data: <p\/       /     > 70 5C 2F 88 1D 02 00 00 10 0F 2F 88 1D 02 00 00 
{273} normal block at 0x0000021D882F5F90, 16 bytes long.
 Data: <&#192;d/             > C0 64 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021D882F5A90, 16 bytes long.
 Data: < d/             > 98 64 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021D882F0790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000021D882F5E00, 16 bytes long.
 Data: <pd/             > 70 64 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021D882F0D90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000021D882F5DB0, 16 bytes long.
 Data: <&#184;c/             > B8 63 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D882F57C0, 16 bytes long.
 Data: < c/             > 90 63 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021D882F5B30, 16 bytes long.
 Data: <hc/             > 68 63 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021D882F5720, 16 bytes long.
 Data: <@c/             > 40 63 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021D882F5E50, 16 bytes long.
 Data: < c/             > 18 63 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021D882F6080, 16 bytes long.
 Data: <&#240;b/             > F0 62 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021D882F5590, 16 bytes long.
 Data: <&#192;I/             > C0 49 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021D882F49C0, 40 bytes long.
 Data: < U/     &#208;&#176;&#254;&#137;    > 90 55 2F 88 1D 02 00 00 D0 B0 FE 89 1D 02 00 00 
{259} normal block at 0x0000021D882F5680, 16 bytes long.
 Data: <&#208;b/             > D0 62 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021D882F5630, 16 bytes long.
 Data: <&#168;b/             > A8 62 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021D882F12D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000021D882F5540, 16 bytes long.
 Data: < b/             > 80 62 2F 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021D882F6280, 992 bytes long.
 Data: <@U/     &#208; /     > 40 55 2F 88 1D 02 00 00 D0 12 2F 88 1D 02 00 00 
{91} normal block at 0x0000021D882F0B50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000021D882ED6B0, 16 bytes long.
 Data: <&#208;&#240;-             > D0 F0 2D 88 1D 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000021D882DF0D0, 40 bytes long.
 Data: <&#176;&#214;.     P /     > B0 D6 2E 88 1D 02 00 00 50 0B 2F 88 1D 02 00 00 
{68} normal block at 0x0000021D882ED8E0, 16 bytes long.
 Data: < &#234;&#201;2&#246;           > 80 EA C9 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021D882ED7F0, 16 bytes long.
 Data: <@&#233;&#201;2&#246;           > 40 E9 C9 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021D882EDC00, 16 bytes long.
 Data: <&#248;W&#198;2&#246;           > F8 57 C6 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021D882EDB60, 16 bytes long.
 Data: <&#216;W&#198;2&#246;           > D8 57 C6 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021D882EDB10, 16 bytes long.
 Data: <P &#198;2&#246;           > 50 04 C6 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021D882ED700, 16 bytes long.
 Data: <0 &#198;2&#246;           > 30 04 C6 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021D882ED980, 16 bytes long.
 Data: <&#224; &#198;2&#246;           > E0 02 C6 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021D882ED520, 16 bytes long.
 Data: <  &#198;2&#246;           > 10 04 C6 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021D882ED9D0, 16 bytes long.
 Data: <p &#198;2&#246;           > 70 04 C6 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021D882ED250, 16 bytes long.
 Data: < &#192;&#196;2&#246;           > 18 C0 C4 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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