Task 38627443

Name cdk8_A31_A19_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND0149_0
Workunit 31577426
Created 24 Apr 2026, 11:53:51 UTC
Sent 24 Apr 2026, 12:19:26 UTC
Report deadline 29 Apr 2026, 12:19:26 UTC
Received 24 Apr 2026, 12:38:36 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646373
Run time 55 sec
CPU time 18 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 16,206.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 205.86 MB
Peak swap size 6.03 GB
Peak disk usage 1.52 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>
08:36:38 (22604): wrapper (7.9.26016): starting
08:36:38 (22604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A19.inpcrd
QB_A31_A19_input.yaml
QB_A31_A19.pdb
QB_A31_A19.prmtop
QB_A31_A19_sys.xml
run.bat
run.sh
08:36:39 (22604): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:36:39 (22604): 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_A19_0.xml'
08:37:13 (22604): C:/Windows/system32/cmd.exe exited; CPU time 18.000000
08:37:13 (22604): app exit status: 0x16
08:37:13 (22604): 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: 549217 bytes.
Dumping objects ->
{3835514} normal block at 0x000002374CBE5E10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000002374CBE5E80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x000002374CBE5DA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x000002374CBE5CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000002374CBE59B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x000002374E896F40, 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) : {3835426} normal block at 0x000002374CBDE2A0, 8 bytes long.
 Data: <   M7   > 00 00 05 4D 37 02 00 00 
{3833959} normal block at 0x000002374CBDE9D0, 8 bytes long.
 Data: <&#208;&#214;&#188;L7   > D0 D6 BC 4C 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002374CBD1610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002374CBD1C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002374CBE6650, 16 bytes long.
 Data: <8t&#190;L7           > 38 74 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002374CBE6240, 16 bytes long.
 Data: < t&#190;L7           > 10 74 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002374CBE1840, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002374CBE6C40, 16 bytes long.
 Data: <&#232;s&#190;L7           > E8 73 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002374CBE6BA0, 16 bytes long.
 Data: <&#192;s&#190;L7           > C0 73 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002374CBE6600, 16 bytes long.
 Data: < s&#190;L7           > 98 73 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002374CBE63D0, 16 bytes long.
 Data: <ps&#190;L7           > 70 73 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002374CBE5A20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002374CBE6790, 16 bytes long.
 Data: <  &#189;L7           > 18 07 BD 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002374CBE17E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002374CBE61F0, 16 bytes long.
 Data: <&#240; &#189;L7           > F0 06 BD 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002374CBE61A0, 16 bytes long.
 Data: <&#200; &#189;L7           > C8 06 BD 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002374CBE6B50, 16 bytes long.
 Data: <&#160; &#189;L7           > A0 06 BD 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002374CBE6150, 16 bytes long.
 Data: <x &#189;L7           > 78 06 BD 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002374CBE6B00, 16 bytes long.
 Data: <P &#189;L7           > 50 06 BD 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002374CBE6EC0, 16 bytes long.
 Data: <( &#189;L7           > 28 06 BD 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002374CBE23E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002374CBE6880, 16 bytes long.
 Data: <  &#189;L7           > 00 06 BD 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002374CBD0600, 320 bytes long.
 Data: < h&#190;L7   &#224;#&#190;L7   > 80 68 BE 4C 37 02 00 00 E0 23 BE 4C 37 02 00 00 
{275} normal block at 0x000002374CBE6A60, 16 bytes long.
 Data: <Ps&#190;L7           > 50 73 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002374CBE6DD0, 16 bytes long.
 Data: <(s&#190;L7           > 28 73 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002374CBE1FC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002374CBE6BF0, 16 bytes long.
 Data: < s&#190;L7           > 00 73 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002374CBE2380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002374CBE6E70, 16 bytes long.
 Data: <Hr&#190;L7           > 48 72 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002374CBE6A10, 16 bytes long.
 Data: < r&#190;L7           > 20 72 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002374CBE6920, 16 bytes long.
 Data: <&#248;q&#190;L7           > F8 71 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002374CBE64C0, 16 bytes long.
 Data: <&#208;q&#190;L7           > D0 71 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002374CBE7050, 16 bytes long.
 Data: <&#168;q&#190;L7           > A8 71 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002374CBE69C0, 16 bytes long.
 Data: < q&#190;L7           > 80 71 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002374CBE6970, 16 bytes long.
 Data: <`_&#190;L7           > 60 5F BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002374CBE5F60, 40 bytes long.
 Data: <pi&#190;L7   @o&#137;N7   > 70 69 BE 4C 37 02 00 00 40 6F 89 4E 37 02 00 00 
{261} normal block at 0x000002374CBE62E0, 16 bytes long.
 Data: <`q&#190;L7           > 60 71 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002374CBE6AB0, 16 bytes long.
 Data: <8q&#190;L7           > 38 71 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002374CBE2440, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002374CBE6F60, 16 bytes long.
 Data: < q&#190;L7           > 10 71 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002374CBE7110, 992 bytes long.
 Data: <`o&#190;L7   @$&#190;L7   > 60 6F BE 4C 37 02 00 00 40 24 BE 4C 37 02 00 00 
{93} normal block at 0x000002374CBE1A80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002374CBDDD50, 16 bytes long.
 Data: <&#176; &#190;L7           > B0 14 BE 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002374CBE14B0, 40 bytes long.
 Data: <P&#221;&#189;L7     &#190;L7   > 50 DD BD 4C 37 02 00 00 80 1A BE 4C 37 02 00 00 
{70} normal block at 0x000002374CBDDEE0, 16 bytes long.
 Data: < &#234;&#203;(&#246;           > 80 EA CB 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002374CBDE160, 16 bytes long.
 Data: <@&#233;&#203;(&#246;           > 40 E9 CB 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002374CBDE0C0, 16 bytes long.
 Data: <&#248;W&#200;(&#246;           > F8 57 C8 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002374CBDEAC0, 16 bytes long.
 Data: <&#216;W&#200;(&#246;           > D8 57 C8 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002374CBDDE90, 16 bytes long.
 Data: <P &#200;(&#246;           > 50 04 C8 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002374CBDE110, 16 bytes long.
 Data: <0 &#200;(&#246;           > 30 04 C8 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002374CBDECA0, 16 bytes long.
 Data: <&#224; &#200;(&#246;           > E0 02 C8 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002374CBDE250, 16 bytes long.
 Data: <  &#200;(&#246;           > 10 04 C8 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002374CBDE070, 16 bytes long.
 Data: <p &#200;(&#246;           > 70 04 C8 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002374CBDE980, 16 bytes long.
 Data: < &#192;&#198;(&#246;           > 18 C0 C6 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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