Task 38627399

Name cdk8_A25_A18_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND1063_0
Workunit 31577386
Created 24 Apr 2026, 11:50:31 UTC
Sent 24 Apr 2026, 11:59:50 UTC
Report deadline 29 Apr 2026, 11:59:50 UTC
Received 24 Apr 2026, 12:16:41 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 640564
Run time 1 min 2 sec
CPU time 17 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 10,691.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 554.57 MB
Peak swap size 3.38 GB
Peak disk usage 1.42 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>
08:13:40 (13216): wrapper (7.9.26016): starting
08:13:40 (13216): 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
08:13:41 (13216): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:13:41 (13216): 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_A25_A18_0.xml'
08:14:51 (13216): C:/Windows/system32/cmd.exe exited; CPU time 17.234375
08:14:51 (13216): app exit status: 0x16
08:14:51 (13216): 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: 1119871 bytes.
Dumping objects ->
{3835199} normal block at 0x0000022A438BAD00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000022A438BAC90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x0000022A438BAE50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835166} normal block at 0x0000022A438BA210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x0000022A438BAEC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835124} normal block at 0x0000022A4385F170, 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) : {3835111} normal block at 0x0000022A41D482D0, 8 bytes long.
 Data: <  &#210;A*   > 00 00 D2 41 2A 02 00 00 
{3833955} normal block at 0x0000022A41D485A0, 8 bytes long.
 Data: <`X&#147;C*   > 60 58 93 43 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022A41D53980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022A41D48F20, 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 0x0000022A41D55500, 16 bytes long.
 Data: < o&#213;A*           > 18 6F D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022A41D54E70, 16 bytes long.
 Data: <&#240;n&#213;A*           > F0 6E D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022A41D4C890, 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 0x0000022A41D54E20, 16 bytes long.
 Data: <&#200;n&#213;A*           > C8 6E D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022A41D54D30, 16 bytes long.
 Data: <&#160;n&#213;A*           > A0 6E D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022A41D54CE0, 16 bytes long.
 Data: <xn&#213;A*           > 78 6E D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022A41D54DD0, 16 bytes long.
 Data: <Pn&#213;A*           > 50 6E D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022A41D4F0E0, 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 0x0000022A41D55460, 16 bytes long.
 Data: <&#168;Y&#213;A*           > A8 59 D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022A41D4C830, 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 0x0000022A41D54C90, 16 bytes long.
 Data: < Y&#213;A*           > 80 59 D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022A41D555F0, 16 bytes long.
 Data: <XY&#213;A*           > 58 59 D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022A41D553C0, 16 bytes long.
 Data: <0Y&#213;A*           > 30 59 D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022A41D55730, 16 bytes long.
 Data: < Y&#213;A*           > 08 59 D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022A41D554B0, 16 bytes long.
 Data: <&#224;X&#213;A*           > E0 58 D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022A41D551E0, 16 bytes long.
 Data: <&#184;X&#213;A*           > B8 58 D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022A41D4CDD0, 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 0x0000022A41D54B50, 16 bytes long.
 Data: < X&#213;A*           > 90 58 D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022A41D55890, 320 bytes long.
 Data: <PK&#213;A*   &#208;&#205;&#212;A*   > 50 4B D5 41 2A 02 00 00 D0 CD D4 41 2A 02 00 00 
{273} normal block at 0x0000022A41D55410, 16 bytes long.
 Data: <0n&#213;A*           > 30 6E D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022A41D54B00, 16 bytes long.
 Data: < n&#213;A*           > 08 6E D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022A41D4CA70, 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 0x0000022A41D54920, 16 bytes long.
 Data: <&#224;m&#213;A*           > E0 6D D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022A41D4CE30, 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 0x0000022A41D55640, 16 bytes long.
 Data: <(m&#213;A*           > 28 6D D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022A41D55550, 16 bytes long.
 Data: < m&#213;A*           > 00 6D D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022A41D55140, 16 bytes long.
 Data: <&#216;l&#213;A*           > D8 6C D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022A41D54F10, 16 bytes long.
 Data: <&#176;l&#213;A*           > B0 6C D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022A41D55050, 16 bytes long.
 Data: < l&#213;A*           > 88 6C D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022A41D54D80, 16 bytes long.
 Data: <`l&#213;A*           > 60 6C D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022A41D55820, 16 bytes long.
 Data: <&#176;&#238;&#212;A*           > B0 EE D4 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022A41D4EEB0, 40 bytes long.
 Data: < X&#213;A*   p&#241;&#133;C*   > 20 58 D5 41 2A 02 00 00 70 F1 85 43 2A 02 00 00 
{259} normal block at 0x0000022A41D55780, 16 bytes long.
 Data: <@l&#213;A*           > 40 6C D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022A41D557D0, 16 bytes long.
 Data: < l&#213;A*           > 18 6C D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022A41D4D730, 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 0x0000022A41D548D0, 16 bytes long.
 Data: <&#240;k&#213;A*           > F0 6B D5 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022A41D56BF0, 992 bytes long.
 Data: <&#208;H&#213;A*   0&#215;&#212;A*   > D0 48 D5 41 2A 02 00 00 30 D7 D4 41 2A 02 00 00 
{91} normal block at 0x0000022A41D4D310, 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 0x0000022A41D47BF0, 16 bytes long.
 Data: <@&#238;&#212;A*           > 40 EE D4 41 2A 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000022A41D4EE40, 40 bytes long.
 Data: <&#240;{&#212;A*    &#211;&#212;A*   > F0 7B D4 41 2A 02 00 00 10 D3 D4 41 2A 02 00 00 
{68} normal block at 0x0000022A41D47E70, 16 bytes long.
 Data: < &#234;T:&#246;           > 80 EA 54 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022A41D487D0, 16 bytes long.
 Data: <@&#233;T:&#246;           > 40 E9 54 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022A41D48280, 16 bytes long.
 Data: <&#248;WQ:&#246;           > F8 57 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022A41D481E0, 16 bytes long.
 Data: <&#216;WQ:&#246;           > D8 57 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022A41D47A10, 16 bytes long.
 Data: <P Q:&#246;           > 50 04 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022A41D48000, 16 bytes long.
 Data: <0 Q:&#246;           > 30 04 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022A41D48550, 16 bytes long.
 Data: <&#224; Q:&#246;           > E0 02 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022A41D479C0, 16 bytes long.
 Data: <  Q:&#246;           > 10 04 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022A41D48050, 16 bytes long.
 Data: <p Q:&#246;           > 70 04 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022A41D48230, 16 bytes long.
 Data: < &#192;O:&#246;           > 18 C0 4F 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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