Task 38624839

Name cdk8_A06_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND4461_0
Workunit 31575183
Created 23 Apr 2026, 8:38:37 UTC
Sent 23 Apr 2026, 8:38:43 UTC
Report deadline 28 Apr 2026, 8:38:43 UTC
Received 23 Apr 2026, 19:32:19 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 639498
Run time 3 min 17 sec
CPU time 31 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 4,086.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 585.52 MB
Peak swap size 1.91 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>
13:29:41 (2836): wrapper (7.9.26016): starting
13:29:41 (2836): 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
13:29:43 (2836): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:29:43 (2836): 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_A06_A26_0.xml'
13:30:36 (2836): C:/Windows/system32/cmd.exe exited; CPU time 31.593750
13:30:36 (2836): app exit status: 0x16
13:30:36 (2836): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 547057 bytes.
Dumping objects ->
{3835280} normal block at 0x0000021BDF020F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x0000021BDF020ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000021BDF0213A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x0000021BDF021410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000021BDF020A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x0000021BDF143400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000021BDD5E2A70, 235 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) : {3835190} normal block at 0x0000021BDD5D7090, 8 bytes long.
 Data: <  Y&#221;    > 00 00 59 DD 1B 02 00 00 
{3834573} normal block at 0x0000021BDD5E2480, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000021BDD5D6C30, 8 bytes long.
 Data: < &#235; &#223;    > 80 EB 02 DF 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021BDD5E03F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021BDD5DC8D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000021BDD5E1B60, 16 bytes long.
 Data: <86^&#221;            > 38 36 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021BDD5E1B10, 16 bytes long.
 Data: < 6^&#221;            > 10 36 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021BDD5DCC90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000021BDD5E1A70, 16 bytes long.
 Data: <&#232;5^&#221;            > E8 35 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021BDD5E2240, 16 bytes long.
 Data: <&#192;5^&#221;            > C0 35 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021BDD5E1930, 16 bytes long.
 Data: < 5^&#221;            > 98 35 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021BDD5E18E0, 16 bytes long.
 Data: <p5^&#221;            > 70 35 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021BDD5DB740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000021BDD5E1BB0, 16 bytes long.
 Data: <h&#200;]&#221;            > 68 C8 5D DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021BDD5DCDB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000021BDD5E1750, 16 bytes long.
 Data: <@&#200;]&#221;            > 40 C8 5D DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021BDD5E1D40, 16 bytes long.
 Data: < &#200;]&#221;            > 18 C8 5D DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021BDD5E1890, 16 bytes long.
 Data: <&#240;&#199;]&#221;            > F0 C7 5D DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021BDD5E21F0, 16 bytes long.
 Data: <&#200;&#199;]&#221;            > C8 C7 5D DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021BDD5E16B0, 16 bytes long.
 Data: <&#160;&#199;]&#221;            > A0 C7 5D DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021BDD5E21A0, 16 bytes long.
 Data: <x&#199;]&#221;            > 78 C7 5D DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021BDD5DCBD0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x0000021BDD5E2150, 16 bytes long.
 Data: <P&#199;]&#221;            > 50 C7 5D DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021BDD5DC750, 320 bytes long.
 Data: <P!^&#221;    &#208;&#203;]&#221;    > 50 21 5E DD 1B 02 00 00 D0 CB 5D DD 1B 02 00 00 
{268} normal block at 0x0000021BDD5E2100, 16 bytes long.
 Data: <P5^&#221;            > 50 35 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021BDD5E1430, 16 bytes long.
 Data: <(5^&#221;            > 28 35 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021BDD5DD410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000021BDD5E1CA0, 16 bytes long.
 Data: < 5^&#221;            > 00 35 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021BDD5DD170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000021BDD5E2290, 16 bytes long.
 Data: <H4^&#221;            > 48 34 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021BDD5E1660, 16 bytes long.
 Data: < 4^&#221;            > 20 34 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021BDD5E14D0, 16 bytes long.
 Data: <&#248;3^&#221;            > F8 33 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021BDD5E1F70, 16 bytes long.
 Data: <&#208;3^&#221;            > D0 33 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021BDD5E1AC0, 16 bytes long.
 Data: <&#168;3^&#221;            > A8 33 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021BDD5E1F20, 16 bytes long.
 Data: < 3^&#221;            > 80 33 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021BDD5E19D0, 16 bytes long.
 Data: <&#240;&#181;]&#221;            > F0 B5 5D DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021BDD5DB5F0, 40 bytes long.
 Data: <&#208; ^&#221;     4 &#223;    > D0 19 5E DD 1B 02 00 00 00 34 14 DF 1B 02 00 00 
{254} normal block at 0x0000021BDD5E1ED0, 16 bytes long.
 Data: <`3^&#221;            > 60 33 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021BDD5E2060, 16 bytes long.
 Data: <83^&#221;            > 38 33 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021BDD5DCCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000021BDD5E1610, 16 bytes long.
 Data: < 3^&#221;            > 10 33 5E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021BDD5E3310, 992 bytes long.
 Data: <  ^&#221;    &#240;&#204;]&#221;    > 10 16 5E DD 1B 02 00 00 F0 CC 5D DD 1B 02 00 00 
{86} normal block at 0x0000021BDD5DCB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000021BDD5D7040, 16 bytes long.
 Data: < &#181;]&#221;            > 10 B5 5D DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000021BDD5DB510, 40 bytes long.
 Data: <@p]&#221;    p&#203;]&#221;    > 40 70 5D DD 1B 02 00 00 70 CB 5D DD 1B 02 00 00 
{63} normal block at 0x0000021BDD5D6AA0, 16 bytes long.
 Data: < &#234;&#240;D&#246;           > 80 EA F0 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021BDD5D6B90, 16 bytes long.
 Data: <@&#233;&#240;D&#246;           > 40 E9 F0 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021BDD5D6C80, 16 bytes long.
 Data: <&#248;W&#237;D&#246;           > F8 57 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021BDD5D6BE0, 16 bytes long.
 Data: <&#216;W&#237;D&#246;           > D8 57 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021BDD5D6A00, 16 bytes long.
 Data: <P &#237;D&#246;           > 50 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021BDD5D6870, 16 bytes long.
 Data: <0 &#237;D&#246;           > 30 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021BDD5D7130, 16 bytes long.
 Data: <&#224; &#237;D&#246;           > E0 02 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021BDD5D71D0, 16 bytes long.
 Data: <  &#237;D&#246;           > 10 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021BDD5D7590, 16 bytes long.
 Data: <p &#237;D&#246;           > 70 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000021BDD5D6820, 16 bytes long.
 Data: < &#192;&#235;D&#246;           > 18 C0 EB 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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