Task 38616096

Name CDK2_A03_A16_r0_4-QUICO_ATM_OpenFF_CDK2-4-6-RND1663_1
Workunit 31568049
Created 17 Apr 2026, 18:25:15 UTC
Sent 17 Apr 2026, 18:25:52 UTC
Report deadline 22 Apr 2026, 18:25:52 UTC
Received 17 Apr 2026, 19:14:32 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 194 (0x000000C2) EXIT_ABORTED_BY_CLIENT
Computer ID 636627
Run time 28 min 23 sec
CPU time 24 min 33 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 53,462.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.22 MB
Peak swap size 7.12 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run <sporadic_ac>.
 (0xc2) - exit code 194 (0xc2)</message>
<stderr_txt>
14:43:02 (33856): wrapper (7.9.26016): starting
14:43:02 (33856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A16_0.pdb
QB_A03_A16_0.xml
QB_A03_A16.inpcrd
QB_A03_A16_input.yaml
QB_A03_A16.pdb
QB_A03_A16.prmtop
QB_A03_A16_sys.xml
run.bat
run.sh
14:43:03 (33856): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:43:03 (33856): 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.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra