Task 38581984

Name	HIF2A_A08_A36_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND5725_0
Workunit	31546361
Created	12 Dec 2025, 18:25:09 UTC
Sent	12 Dec 2025, 18:25:13 UTC
Report deadline	17 Dec 2025, 18:25:13 UTC
Received	13 Dec 2025, 5:42:05 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	616901
Run time	14 min 25 sec
CPU time	12 min 5 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	22,203.46 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	474.51 MB
Peak swap size	12.52 GB
Peak disk usage	2.89 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
���������� ������� �� ����� �������� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:55:04 (9340): wrapper (7.9.26016): starting
21:55:04 (9340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A36_0.pdb
QB_A08_A36_0.xml
QB_A08_A36_equil.pdb
QB_A08_A36.inpcrd
QB_A08_A36_input.yaml
QB_A08_A36_mdlambda.pdb
QB_A08_A36_min.pdb
QB_A08_A36_npt.pdb
QB_A08_A36.pdb
QB_A08_A36.prmtop
QB_A08_A36_sys.xml
QB_A08_A36_therm.pdb
run.bat
run.sh
21:55:05 (9340): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:55:05 (9340): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835205} normal block at 0x000002D09DE5F060, 8 bytes long.
 Data: <        > 00 00 E3 9D D0 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002D09FC14700, 1080 bytes long.
 Data: < .              > D0 2E 00 00 CD CD CD CD 0C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002D09DE52AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:38:03 (15156): wrapper (7.9.26016): starting
08:38:03 (15156): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#143;&#174;&#164;&#175;&#160;&#175;&#170;&#160; &#168;&#171;&#168; &#228;&#160;&#169;&#171; C:\ProgramData\BOINC\slots\0\tmp &#227;&#166;&#165; &#225;&#227;&#233;&#165;&#225;&#226;&#162;&#227;&#165;&#226;.
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 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 333, in scheduleJobs
    self._sync_checkpointing(checkpoint_frequency, current_samples, new_samples)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 369, in _sync_checkpointing
    self.openmm_replicas[i].save_checkpoint()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommreplica.py", line 90, in save_checkpoint
    self.worker.simulation.saveState(ckptfile)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\simulation.py", line 342, in saveState
    xml = mm.XmlSerializer.serialize(state)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 19607, in serialize
    return XmlSerializer._serializeState(object)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 19585, in _serializeState
    return _openmm.XmlSerializer__serializeState(object)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
08:41:46 (15156): C:/Windows/system32/cmd.exe exited; CPU time 205.406250
08:41:46 (15156): app exit status: 0x16
08:41:46 (15156): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 3715062 bytes.
Dumping objects ->
{1637} normal block at 0x000001A10F634510, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1626} normal block at 0x000001A10F634740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1615} normal block at 0x000001A10F634890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1604} normal block at 0x000001A10F634200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1593} normal block at 0x000001A10F6342E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1562} normal block at 0x000001A10F6207F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1551} normal block at 0x000001A10F61B420, 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) : {1548} normal block at 0x000001A10F635CC0, 8 bytes long.
 Data: <        > 00 00 AD 0F A1 01 00 00 
{919} normal block at 0x000001A10F61F880, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x000001A10F635450, 8 bytes long.
 Data: < ac     > F0 61 63 0F A1 01 00 00 
{295} normal block at 0x000001A10F61C9E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A10F6357C0, 16 bytes long.
 Data: < `c             > F8 60 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A10F635C70, 16 bytes long.
 Data: < `c             > D0 60 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A10F630FA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A10F635130, 16 bytes long.
 Data: < `c             > A8 60 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A10F635400, 16 bytes long.
 Data: < `c             > 80 60 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A10F6351D0, 16 bytes long.
 Data: <X`c             > 58 60 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A10F635680, 16 bytes long.
 Data: <0`c             > 30 60 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A10F6346D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A10F635090, 16 bytes long.
 Data: <x a             > 78 FC 61 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A10F630E20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A10F6353B0, 16 bytes long.
 Data: <P a             > 50 FC 61 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A10F635AE0, 16 bytes long.
 Data: <( a             > 28 FC 61 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A10F635630, 16 bytes long.
 Data: <  a             > 00 FC 61 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A10F635040, 16 bytes long.
 Data: <  a             > D8 FB 61 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A10F635860, 16 bytes long.
 Data: <  a             > B0 FB 61 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A10F6356D0, 16 bytes long.
 Data: <  a             > 88 FB 61 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A10F630CA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001A10F635A90, 16 bytes long.
 Data: <` a             > 60 FB 61 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A10F61FB60, 320 bytes long.
 Data: < Zc       c     > 90 5A 63 0F A1 01 00 00 A0 0C 63 0F A1 01 00 00 
{274} normal block at 0x000001A10F635C20, 16 bytes long.
 Data: < `c             > 10 60 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A10F635900, 16 bytes long.
 Data: < _c             > E8 5F 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A10F6306A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A10F635310, 16 bytes long.
 Data: < _c             > C0 5F 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A10F630640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A10F634FF0, 16 bytes long.
 Data: < _c             > 08 5F 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A10F6359A0, 16 bytes long.
 Data: < ^c             > E0 5E 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A10F6358B0, 16 bytes long.
 Data: < ^c             > B8 5E 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A10F634F50, 16 bytes long.
 Data: < ^c             > 90 5E 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A10F635540, 16 bytes long.
 Data: <h^c             > 68 5E 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A10F6352C0, 16 bytes long.
 Data: <@^c             > 40 5E 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A10F635220, 16 bytes long.
 Data: < Dc             > A0 44 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A10F6344A0, 40 bytes long.
 Data: < Rc       b     > 20 52 63 0F A1 01 00 00 F0 07 62 0F A1 01 00 00 
{260} normal block at 0x000001A10F635360, 16 bytes long.
 Data: < ^c             > 20 5E 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A10F634E10, 16 bytes long.
 Data: < ]c             > F8 5D 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A10F6303A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A10F635A40, 16 bytes long.
 Data: < ]c             > D0 5D 63 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A10F635DD0, 992 bytes long.
 Data: <@Zc       c     > 40 5A 63 0F A1 01 00 00 A0 03 63 0F A1 01 00 00 
{92} normal block at 0x000001A10F630580, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A10F62C9F0, 16 bytes long.
 Data: <  a             > A0 E8 61 0F A1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A10F61E8A0, 40 bytes long.
 Data: <  b       c     > F0 C9 62 0F A1 01 00 00 80 05 63 0F A1 01 00 00 
{69} normal block at 0x000001A10F62CD60, 16 bytes long.
 Data: <                > 80 EA E8 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A10F62CC70, 16 bytes long.
 Data: <@               > 40 E9 E8 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A10F62D620, 16 bytes long.
 Data: < W              > F8 57 E5 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A10F62D5D0, 16 bytes long.
 Data: < W              > D8 57 E5 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A10F62D530, 16 bytes long.
 Data: <P               > 50 04 E5 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A10F62D080, 16 bytes long.
 Data: <0               > 30 04 E5 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A10F62D2B0, 16 bytes long.
 Data: <                > E0 02 E5 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A10F62D4E0, 16 bytes long.
 Data: <                > 10 04 E5 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A10F62D260, 16 bytes long.
 Data: <p               > 70 04 E5 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A10F62CA40, 16 bytes long.
 Data: <                > 18 C0 E3 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>