Task 38633285

Name cdk8_A06_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND4461_3
Workunit 31575183
Created 27 Apr 2026, 1:08:14 UTC
Sent 27 Apr 2026, 1:08:21 UTC
Report deadline 2 May 2026, 1:08:21 UTC
Received 27 Apr 2026, 1:43:22 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646562
Run time 1 min 10 sec
CPU time 12 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 1,393.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 182.79 MB
Peak swap size 1.50 GB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:41:28 (540): wrapper (7.9.26016): starting
18:41:28 (540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A26.inpcrd
QB_A06_A26_input.yaml
QB_A06_A26.pdb
QB_A06_A26.prmtop
QB_A06_A26_sys.xml
run.bat
run.sh
18:41:48 (540): Library/usr/bin/tar.exe exited; CPU time 0.031250
18:41:48 (540): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\1\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\1\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_A06_A26_0.xml'
18:42:15 (540): C:/Windows/system32/cmd.exe exited; CPU time 12.750000
18:42:15 (540): app exit status: 0x16
18:42:15 (540): 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: 317785 bytes.
Dumping objects ->
{3835176} normal block at 0x0000012D78C3C980, 48 bytes long.
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{3835165} normal block at 0x0000012D78C3CFA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000012D78C3CC20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835143} normal block at 0x0000012D78C3D550, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835132} normal block at 0x0000012D78C3CE50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835101} normal block at 0x0000012D7A87DB20, 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) : {3835088} normal block at 0x0000012D78C19DC0, 8 bytes long.
 Data: <  Zz-   > 00 00 5A 7A 2D 01 00 00 
{3833941} normal block at 0x0000012D78C19D20, 8 bytes long.
 Data: <&#240;_&#191;x-   > F0 5F BF 78 2D 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000012D78C186A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012D78C14D40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000012D78C1A680, 16 bytes long.
 Data: <HL&#193;x-           > 48 4C C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012D78C19D70, 16 bytes long.
 Data: < L&#193;x-           > 20 4C C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012D78C0B9C0, 32 bytes long.
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{283} normal block at 0x0000012D78C16B80, 16 bytes long.
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{282} normal block at 0x0000012D78C165E0, 16 bytes long.
 Data: <&#208;K&#193;x-           > D0 4B C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012D78C16270, 16 bytes long.
 Data: <&#168;K&#193;x-           > A8 4B C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012D78C161D0, 16 bytes long.
 Data: < K&#193;x-           > 80 4B C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012D78C14310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000012D78C16B30, 16 bytes long.
 Data: <h&#188;&#191;x-           > 68 BC BF 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012D78C0B960, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000012D78C16D10, 16 bytes long.
 Data: <@&#188;&#191;x-           > 40 BC BF 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012D78C16590, 16 bytes long.
 Data: < &#188;&#191;x-           > 18 BC BF 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012D78C16C20, 16 bytes long.
 Data: <&#240;&#187;&#191;x-           > F0 BB BF 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012D78C16EA0, 16 bytes long.
 Data: <&#200;&#187;&#191;x-           > C8 BB BF 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012D78C16220, 16 bytes long.
 Data: <&#160;&#187;&#191;x-           > A0 BB BF 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012D78C16450, 16 bytes long.
 Data: <x&#187;&#191;x-           > 78 BB BF 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012D78C0B2A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000012D78C169A0, 16 bytes long.
 Data: <P&#187;&#191;x-           > 50 BB BF 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012D78BFBB50, 320 bytes long.
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{266} normal block at 0x0000012D78C16FE0, 16 bytes long.
 Data: <`K&#193;x-           > 60 4B C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012D78C167C0, 16 bytes long.
 Data: <8K&#193;x-           > 38 4B C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012D78C0ADC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000012D78C16A90, 16 bytes long.
 Data: < K&#193;x-           > 10 4B C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012D78C0AF40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000012D78C16310, 16 bytes long.
 Data: <XJ&#193;x-           > 58 4A C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012D78C16950, 16 bytes long.
 Data: <0J&#193;x-           > 30 4A C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012D78C16C70, 16 bytes long.
 Data: < J&#193;x-           > 08 4A C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012D78C16180, 16 bytes long.
 Data: <&#224;I&#193;x-           > E0 49 C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000012D78C16130, 16 bytes long.
 Data: <&#184;I&#193;x-           > B8 49 C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012D78C16090, 16 bytes long.
 Data: < I&#193;x-           > 90 49 C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000012D78C16900, 16 bytes long.
 Data: < C&#193;x-           > 80 43 C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000012D78C14380, 40 bytes long.
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{252} normal block at 0x0000012D78C16AE0, 16 bytes long.
 Data: <pI&#193;x-           > 70 49 C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000012D78C16F40, 16 bytes long.
 Data: <HI&#193;x-           > 48 49 C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000012D78C0AEE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000012D78C16E50, 16 bytes long.
 Data: < I&#193;x-           > 20 49 C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000012D78C14920, 992 bytes long.
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{84} normal block at 0x0000012D78C0B900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000012D78C163B0, 16 bytes long.
 Data: <&#224;@&#193;x-           > E0 40 C1 78 2D 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000012D78C140E0, 40 bytes long.
 Data: <&#176;c&#193;x-    &#185;&#192;x-   > B0 63 C1 78 2D 01 00 00 00 B9 C0 78 2D 01 00 00 
{61} normal block at 0x0000012D78C16810, 16 bytes long.
 Data: < &#234;&#161;O&#246;           > 80 EA A1 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012D78C16680, 16 bytes long.
 Data: <@&#233;&#161;O&#246;           > 40 E9 A1 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000012D78C168B0, 16 bytes long.
 Data: <&#248;W&#158;O&#246;           > F8 57 9E 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000012D78C16360, 16 bytes long.
 Data: <&#216;W&#158;O&#246;           > D8 57 9E 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000012D78C0A580, 16 bytes long.
 Data: <P &#158;O&#246;           > 50 04 9E 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000012D78C0A4E0, 16 bytes long.
 Data: <0 &#158;O&#246;           > 30 04 9E 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000012D78C0A3A0, 16 bytes long.
 Data: <&#224; &#158;O&#246;           > E0 02 9E 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000012D78C0A350, 16 bytes long.
 Data: <  &#158;O&#246;           > 10 04 9E 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000012D78C0A300, 16 bytes long.
 Data: <p &#158;O&#246;           > 70 04 9E 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000012D78C0A1C0, 16 bytes long.
 Data: < &#192;&#156;O&#246;           > 18 C0 9C 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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