Task 38630855

Name cdk8_A06_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND4461_2
Workunit 31575183
Created 25 Apr 2026, 16:59:02 UTC
Sent 25 Apr 2026, 16:59:09 UTC
Report deadline 30 Apr 2026, 16:59:09 UTC
Received 27 Apr 2026, 1:08:12 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652211
Run time 13 min 9 sec
CPU time 18 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 36,133.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 369.28 MB
Peak swap size 10.71 GB
Peak disk usage 3.66 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:05:57 (10864): wrapper (7.9.26016): starting
03:05:57 (10864): 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
03:05:59 (10864): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:05:59 (10864): 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:\Boinc\004\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:\Boinc\004\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:\Boinc\004\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\004\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\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:\Boinc\004\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\004\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\004\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 265, in _openmm_worker_makecontext
    self.simulation.loadState(self.basename + "_0.xml")
  File "c:\Boinc\004\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'
03:06:33 (10864): C:/Windows/system32/cmd.exe exited; CPU time 18.046875
03:06:33 (10864): app exit status: 0x16
03:06:33 (10864): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 640177 bytes.
Dumping objects ->
{3835216} normal block at 0x0000015A167E0BC0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835205} normal block at 0x0000015A16923540, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x0000015A16923900, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835183} normal block at 0x0000015A16923FC0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835172} normal block at 0x0000015A16922B20, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835141} normal block at 0x0000015A167E11E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835130} normal block at 0x0000015A14D55BF0, 140 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) : {3835127} normal block at 0x0000015A14CE68D0, 8 bytes long.
 Data: <  W Z   > 00 00 57 16 5A 01 00 00 
{3834530} normal block at 0x0000015A14D55F30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000015A14CE7190, 8 bytes long.
 Data: <p&#234;~ Z   > 70 EA 7E 16 5A 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000015A14CF1870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015A14CEC770, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000015A14CF3120, 16 bytes long.
 Data: <h9&#207; Z           > 68 39 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015A14CF2720, 16 bytes long.
 Data: <@9&#207; Z           > 40 39 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015A14CED580, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000015A14CF2F90, 16 bytes long.
 Data: < 9&#207; Z           > 18 39 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015A14CF28B0, 16 bytes long.
 Data: <&#240;8&#207; Z           > F0 38 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015A14CF30D0, 16 bytes long.
 Data: <&#200;8&#207; Z           > C8 38 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015A14CF3030, 16 bytes long.
 Data: <&#160;8&#207; Z           > A0 38 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015A14CEB340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000015A14CF2F40, 16 bytes long.
 Data: < &#199;&#206; Z           > 08 C7 CE 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015A14CED760, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000015A14CF3580, 16 bytes long.
 Data: <&#224;&#198;&#206; Z           > E0 C6 CE 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015A14CF2FE0, 16 bytes long.
 Data: <&#184;&#198;&#206; Z           > B8 C6 CE 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015A14CF3260, 16 bytes long.
 Data: < &#198;&#206; Z           > 90 C6 CE 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015A14CF2770, 16 bytes long.
 Data: <h&#198;&#206; Z           > 68 C6 CE 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015A14CF2EF0, 16 bytes long.
 Data: <@&#198;&#206; Z           > 40 C6 CE 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015A14CF2EA0, 16 bytes long.
 Data: < &#198;&#206; Z           > 18 C6 CE 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015A14CED4C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000015A14CF2E50, 16 bytes long.
 Data: <&#240;&#197;&#206; Z           > F0 C5 CE 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015A14CEC5F0, 320 bytes long.
 Data: <P.&#207; Z   &#192;&#212;&#206; Z   > 50 2E CF 14 5A 01 00 00 C0 D4 CE 14 5A 01 00 00 
{270} normal block at 0x0000015A14CF3210, 16 bytes long.
 Data: < 8&#207; Z           > 80 38 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015A14CF3440, 16 bytes long.
 Data: <X8&#207; Z           > 58 38 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015A14CED6A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000015A14CF33F0, 16 bytes long.
 Data: <08&#207; Z           > 30 38 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015A14CECE60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000015A14CF2E00, 16 bytes long.
 Data: <x7&#207; Z           > 78 37 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015A14CF2DB0, 16 bytes long.
 Data: <P7&#207; Z           > 50 37 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015A14CF2D60, 16 bytes long.
 Data: <(7&#207; Z           > 28 37 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015A14CF3530, 16 bytes long.
 Data: < 7&#207; Z           > 00 37 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015A14CF3300, 16 bytes long.
 Data: <&#216;6&#207; Z           > D8 36 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015A14CF33A0, 16 bytes long.
 Data: <&#176;6&#207; Z           > B0 36 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015A14CF2CC0, 16 bytes long.
 Data: < &#181;&#206; Z           > 00 B5 CE 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015A14CEB500, 40 bytes long.
 Data: <&#192;,&#207; Z   &#224; ~ Z   > C0 2C CF 14 5A 01 00 00 E0 11 7E 16 5A 01 00 00 
{256} normal block at 0x0000015A14CF26D0, 16 bytes long.
 Data: < 6&#207; Z           > 90 36 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015A14CF2BD0, 16 bytes long.
 Data: <h6&#207; Z           > 68 36 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015A14CED3A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000015A14CF3490, 16 bytes long.
 Data: <@6&#207; Z           > 40 36 CF 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000015A14CF3640, 992 bytes long.
 Data: < 4&#207; Z   &#160;&#211;&#206; Z   > 90 34 CF 14 5A 01 00 00 A0 D3 CE 14 5A 01 00 00 
{88} normal block at 0x0000015A14CECCE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000015A14CE7370, 16 bytes long.
 Data: < &#180;&#206; Z           > 90 B4 CE 14 5A 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000015A14CEB490, 40 bytes long.
 Data: <ps&#206; Z   &#224;&#204;&#206; Z   > 70 73 CE 14 5A 01 00 00 E0 CC CE 14 5A 01 00 00 
{65} normal block at 0x0000015A14CE73C0, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015A14CE7280, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015A14CE6A10, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015A14CE6DD0, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015A14CE6B00, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015A14CE6CE0, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015A14CE6740, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015A14CE6830, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015A14CE6B50, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000015A14CE70F0, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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