Task 38582556

Name HIF2A_A01_A39_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4479_0
Workunit 31546857
Created 13 Dec 2025, 7:14:29 UTC
Sent 13 Dec 2025, 7:14:47 UTC
Report deadline 18 Dec 2025, 7:14:47 UTC
Received 13 Dec 2025, 7:35:55 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 616901
Run time 19 min 28 sec
CPU time 17 min 25 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 476.02 MB
Peak swap size 12.61 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>
10:16:36 (3416): wrapper (7.9.26016): starting
10:16:36 (3416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A39_0.pdb
QB_A01_A39_0.xml
QB_A01_A39_equil.pdb
QB_A01_A39.inpcrd
QB_A01_A39_input.yaml
QB_A01_A39_mdlambda.pdb
QB_A01_A39_min.pdb
QB_A01_A39_npt.pdb
QB_A01_A39.pdb
QB_A01_A39.prmtop
QB_A01_A39_sys.xml
QB_A01_A39_therm.pdb
run.bat
run.sh
10:16:37 (3416): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:16:37 (3416): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\async_re.py", line 369, in _sync_checkpointing
    self.openmm_replicas[i].save_checkpoint()
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommreplica.py", line 90, in save_checkpoint
    self.worker.simulation.saveState(ckptfile)
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\openmm\app\simulation.py", line 342, in saveState
    xml = mm.XmlSerializer.serialize(state)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\openmm\openmm.py", line 19607, in serialize
    return XmlSerializer._serializeState(object)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\openmm\openmm.py", line 19585, in _serializeState
    return _openmm.XmlSerializer__serializeState(object)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
10:34:45 (3416): C:/Windows/system32/cmd.exe exited; CPU time 1045.671875
10:34:45 (3416): app exit status: 0x16
10:34:45 (3416): 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: 18995707 bytes.
Dumping objects ->
{3835290} normal block at 0x00000228754A4A60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835279} normal block at 0x00000228754A49F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x00000228754A4980, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835257} normal block at 0x00000228754A48A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000228754A4D00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835215} normal block at 0x0000022877247D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000022875509700, 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) : {3835201} normal block at 0x000002287549DAC0, 8 bytes long.
 Data: <   w(   > 00 00 02 77 28 02 00 00 
{3834572} normal block at 0x0000022875509D80, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002287549DD40, 8 bytes long.
 Data: <  -w(   > 00 1C 2D 77 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000228754909E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022875491FE0, 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 0x00000228754A5670, 16 bytes long.
 Data: <(gJu(           > 28 67 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000228754A5620, 16 bytes long.
 Data: < gJu(           > 00 67 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000228754A1690, 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 0x00000228754A5940, 16 bytes long.
 Data: <&#216;fJu(           > D8 66 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000228754A5DF0, 16 bytes long.
 Data: <&#176;fJu(           > B0 66 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000228754A5A30, 16 bytes long.
 Data: < fJu(           > 88 66 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000228754A59E0, 16 bytes long.
 Data: <`fJu(           > 60 66 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000228754A4F30, 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 0x00000228754A5EE0, 16 bytes long.
 Data: <H&#241;Hu(           > 48 F1 48 75 28 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000228754A0F70, 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 0x00000228754A5530, 16 bytes long.
 Data: < &#241;Hu(           > 20 F1 48 75 28 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000228754A5490, 16 bytes long.
 Data: <&#248;&#240;Hu(           > F8 F0 48 75 28 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000228754A6160, 16 bytes long.
 Data: <&#208;&#240;Hu(           > D0 F0 48 75 28 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000228754A5AD0, 16 bytes long.
 Data: <&#168;&#240;Hu(           > A8 F0 48 75 28 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000228754A5B70, 16 bytes long.
 Data: < &#240;Hu(           > 80 F0 48 75 28 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000228754A5440, 16 bytes long.
 Data: <X&#240;Hu(           > 58 F0 48 75 28 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000228754A1570, 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 0x00000228754A5FD0, 16 bytes long.
 Data: <0&#240;Hu(           > 30 F0 48 75 28 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002287548F030, 320 bytes long.
 Data: <&#208;_Ju(   p Ju(   > D0 5F 4A 75 28 02 00 00 70 15 4A 75 28 02 00 00 
{274} normal block at 0x00000228754A5A80, 16 bytes long.
 Data: <@fJu(           > 40 66 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000228754A54E0, 16 bytes long.
 Data: < fJu(           > 18 66 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000228754A1150, 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 0x00000228754A5DA0, 16 bytes long.
 Data: <&#240;eJu(           > F0 65 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000228754A1630, 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 0x00000228754A6390, 16 bytes long.
 Data: <8eJu(           > 38 65 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000228754A6110, 16 bytes long.
 Data: < eJu(           > 10 65 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000228754A62F0, 16 bytes long.
 Data: <&#232;dJu(           > E8 64 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000228754A61B0, 16 bytes long.
 Data: <&#192;dJu(           > C0 64 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000228754A62A0, 16 bytes long.
 Data: < dJu(           > 98 64 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000228754A55D0, 16 bytes long.
 Data: <pdJu(           > 70 64 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000228754A5710, 16 bytes long.
 Data: <@KJu(           > 40 4B 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000228754A4B40, 40 bytes long.
 Data: < WJu(    }$w(   > 10 57 4A 75 28 02 00 00 80 7D 24 77 28 02 00 00 
{260} normal block at 0x00000228754A60C0, 16 bytes long.
 Data: <PdJu(           > 50 64 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000228754A5CB0, 16 bytes long.
 Data: <(dJu(           > 28 64 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000228754A0B50, 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 0x00000228754A5F80, 16 bytes long.
 Data: < dJu(           > 00 64 4A 75 28 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000228754A6400, 992 bytes long.
 Data: < _Ju(   P Ju(   > 80 5F 4A 75 28 02 00 00 50 0B 4A 75 28 02 00 00 
{92} normal block at 0x00000228754A17B0, 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 0x000002287549D890, 16 bytes long.
 Data: <&#192;&#226;Hu(           > C0 E2 48 75 28 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002287548E2C0, 40 bytes long.
 Data: < &#216;Iu(   &#176; Ju(   > 90 D8 49 75 28 02 00 00 B0 17 4A 75 28 02 00 00 
{69} normal block at 0x000002287549D110, 16 bytes long.
 Data: < &#234;<&#145;&#247;           > 80 EA 3C 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002287549D0C0, 16 bytes long.
 Data: <@&#233;<&#145;&#247;           > 40 E9 3C 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002287549D020, 16 bytes long.
 Data: <&#248;W9&#145;&#247;           > F8 57 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002287549D2A0, 16 bytes long.
 Data: <&#216;W9&#145;&#247;           > D8 57 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002287549CF80, 16 bytes long.
 Data: <P 9&#145;&#247;           > 50 04 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002287549D840, 16 bytes long.
 Data: <0 9&#145;&#247;           > 30 04 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002287549D480, 16 bytes long.
 Data: <&#224; 9&#145;&#247;           > E0 02 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002287549DA70, 16 bytes long.
 Data: <  9&#145;&#247;           > 10 04 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002287549DB60, 16 bytes long.
 Data: <p 9&#145;&#247;           > 70 04 39 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002287549D520, 16 bytes long.
 Data: < &#192;7&#145;&#247;           > 18 C0 37 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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