Task 38628698

Name cdk8_A31_A23_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND4368_6
Workunit 31577436
Created 24 Apr 2026, 21:04:54 UTC
Sent 24 Apr 2026, 21:04:55 UTC
Report deadline 29 Apr 2026, 21:04:55 UTC
Received 24 Apr 2026, 21:37:52 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 610687
Run time 1 min 31 sec
CPU time 22 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 32,264.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 390.03 MB
Peak swap size 12.23 GB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:36:01 (32832): wrapper (7.9.26016): starting
00:36:01 (32832): 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
00:36:03 (32832): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:36:03 (32832): 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'
00:36:38 (32832): C:/Windows/system32/cmd.exe exited; CPU time 22.171875
00:36:38 (32832): app exit status: 0x16
00:36:38 (32832): 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: 811379 bytes.
Dumping objects ->
{3835299} normal block at 0x000001E94E304A30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001E94E3049C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835277} normal block at 0x000001E94E304FE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835266} normal block at 0x000001E94C4B0720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001E94C4B05D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835224} normal block at 0x000001E94E2A9760, 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) : {3835211} normal block at 0x000001E94C4AD380, 8 bytes long.
 Data: <  FL&#233;   > 00 00 46 4C E9 01 00 00 
{3833963} normal block at 0x000001E94C4AD330, 8 bytes long.
 Data: <&#160;&#215;IL&#233;   > A0 D7 49 4C E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E94C4A0CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E94C4A2700, 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 0x000001E94C4B5D90, 16 bytes long.
 Data: <hgKL&#233;           > 68 67 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E94C4B5A70, 16 bytes long.
 Data: <@gKL&#233;           > 40 67 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E94C4B0CF0, 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 0x000001E94C4B5A20, 16 bytes long.
 Data: < gKL&#233;           > 18 67 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E94C4B63D0, 16 bytes long.
 Data: <&#240;fKL&#233;           > F0 66 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E94C4B5930, 16 bytes long.
 Data: <&#200;fKL&#233;           > C8 66 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E94C4B5610, 16 bytes long.
 Data: <&#160;fKL&#233;           > A0 66 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E94C4B0480, 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 0x000001E94C4B58E0, 16 bytes long.
 Data: < &#238;IL&#233;           > 88 EE 49 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E94C4B12F0, 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 0x000001E94C4B5CA0, 16 bytes long.
 Data: <`&#238;IL&#233;           > 60 EE 49 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E94C4B62E0, 16 bytes long.
 Data: <8&#238;IL&#233;           > 38 EE 49 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E94C4B5840, 16 bytes long.
 Data: < &#238;IL&#233;           > 10 EE 49 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E94C4B5520, 16 bytes long.
 Data: <&#232;&#237;IL&#233;           > E8 ED 49 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E94C4B5D40, 16 bytes long.
 Data: <&#192;&#237;IL&#233;           > C0 ED 49 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E94C4B59D0, 16 bytes long.
 Data: < &#237;IL&#233;           > 98 ED 49 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E94C4B1170, 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 0x000001E94C4B57F0, 16 bytes long.
 Data: <p&#237;IL&#233;           > 70 ED 49 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E94C49ED70, 320 bytes long.
 Data: <&#240;WKL&#233;   p KL&#233;   > F0 57 4B 4C E9 01 00 00 70 11 4B 4C E9 01 00 00 
{277} normal block at 0x000001E94C4B5C00, 16 bytes long.
 Data: < fKL&#233;           > 80 66 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E94C4B6330, 16 bytes long.
 Data: <XfKL&#233;           > 58 66 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E94C4B0F30, 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 0x000001E94C4B5750, 16 bytes long.
 Data: <0fKL&#233;           > 30 66 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E94C4B1710, 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 0x000001E94C4B55C0, 16 bytes long.
 Data: <xeKL&#233;           > 78 65 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E94C4B5700, 16 bytes long.
 Data: <PeKL&#233;           > 50 65 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E94C4B57A0, 16 bytes long.
 Data: <(eKL&#233;           > 28 65 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E94C4B5F70, 16 bytes long.
 Data: < eKL&#233;           > 00 65 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E94C4B60B0, 16 bytes long.
 Data: <&#216;dKL&#233;           > D8 64 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E94C4B5BB0, 16 bytes long.
 Data: <&#176;dKL&#233;           > B0 64 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E94C4B5CF0, 16 bytes long.
 Data: <&#224; KL&#233;           > E0 01 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E94C4B01E0, 40 bytes long.
 Data: <&#240;\KL&#233;   `&#151;*N&#233;   > F0 5C 4B 4C E9 01 00 00 60 97 2A 4E E9 01 00 00 
{263} normal block at 0x000001E94C4B5ED0, 16 bytes long.
 Data: < dKL&#233;           > 90 64 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E94C4B6150, 16 bytes long.
 Data: <hdKL&#233;           > 68 64 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E94C4B0B70, 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 0x000001E94C4B5C50, 16 bytes long.
 Data: <@dKL&#233;           > 40 64 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E94C4B6440, 992 bytes long.
 Data: <P\KL&#233;   p KL&#233;   > 50 5C 4B 4C E9 01 00 00 70 0B 4B 4C E9 01 00 00 
{95} normal block at 0x000001E94C4B0BD0, 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 0x000001E94C4AD150, 16 bytes long.
 Data: <  KL&#233;           > 00 08 4B 4C E9 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E94C4B0800, 40 bytes long.
 Data: <P&#209;JL&#233;   &#208; KL&#233;   > 50 D1 4A 4C E9 01 00 00 D0 0B 4B 4C E9 01 00 00 
{72} normal block at 0x000001E94C4ADCE0, 16 bytes long.
 Data: < &#234; &#223;&#247;           > 80 EA 8D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E94C4AD420, 16 bytes long.
 Data: <@&#233; &#223;&#247;           > 40 E9 8D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E94C4ADFB0, 16 bytes long.
 Data: <&#248;W&#138;&#223;&#247;           > F8 57 8A DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E94C4AD8D0, 16 bytes long.
 Data: <&#216;W&#138;&#223;&#247;           > D8 57 8A DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E94C4ADBA0, 16 bytes long.
 Data: <P &#138;&#223;&#247;           > 50 04 8A DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E94C4ADA60, 16 bytes long.
 Data: <0 &#138;&#223;&#247;           > 30 04 8A DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E94C4ADC40, 16 bytes long.
 Data: <&#224; &#138;&#223;&#247;           > E0 02 8A DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E94C4AD290, 16 bytes long.
 Data: <  &#138;&#223;&#247;           > 10 04 8A DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E94C4AD790, 16 bytes long.
 Data: <p &#138;&#223;&#247;           > 70 04 8A DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E94C4ADB50, 16 bytes long.
 Data: < &#192; &#223;&#247;           > 18 C0 88 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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