Task 38628236

Name cdk8_A31_A32_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND1090_0
Workunit 31577918
Created 24 Apr 2026, 17:05:46 UTC
Sent 24 Apr 2026, 17:05:48 UTC
Report deadline 29 Apr 2026, 17:05:48 UTC
Received 24 Apr 2026, 17:12:39 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652220
Run time 5 min 24 sec
CPU time 3 min 50 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 4,511.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 852.37 MB
Peak swap size 8.45 GB
Peak disk usage 4.10 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:06:48 (18124): wrapper (7.9.26016): starting
19:06:48 (18124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A32_0.pdb
QB_A31_A32_0.xml
QB_A31_A32.inpcrd
QB_A31_A32_input.yaml
QB_A31_A32.pdb
QB_A31_A32.prmtop
QB_A31_A32_sys.xml
run.bat
run.sh
19:06:51 (18124): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:06:51 (18124): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
19:11:20 (18124): C:/Windows/system32/cmd.exe exited; CPU time 230.484375
19:11:20 (18124): app exit status: 0x16
19:11:20 (18124): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 4232715 bytes.
Dumping objects ->
{3835276} normal block at 0x000002148A649BB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002148A6499F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002148A649A60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000002148A649EC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002148A649E50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000002148C408F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000002148A67EC70, 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) : {3835187} normal block at 0x000002148A61E360, 8 bytes long.
 Data: <  &#173;&#138;    > 00 00 AD 8A 14 02 00 00 
{3834573} normal block at 0x000002148A67E2B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000002148A61E130, 8 bytes long.
 Data: <@&#235;o&#138;    > 40 EB 6F 8A 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002148A611A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002148A60D1D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002148A6262D0, 16 bytes long.
 Data: <&#184;pb&#138;            > B8 70 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002148A626640, 16 bytes long.
 Data: < pb&#138;            > 90 70 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002148A620160, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002148A626D20, 16 bytes long.
 Data: <hpb&#138;            > 68 70 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002148A625F60, 16 bytes long.
 Data: <@pb&#138;            > 40 70 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002148A626C30, 16 bytes long.
 Data: < pb&#138;            > 18 70 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002148A626C80, 16 bytes long.
 Data: <&#240;ob&#138;            > F0 6F 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002148A622200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002148A6261E0, 16 bytes long.
 Data: <x b&#138;            > 78 19 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002148A61FB00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002148A626370, 16 bytes long.
 Data: <P b&#138;            > 50 19 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002148A625FB0, 16 bytes long.
 Data: <( b&#138;            > 28 19 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002148A626AA0, 16 bytes long.
 Data: <  b&#138;            > 00 19 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002148A626140, 16 bytes long.
 Data: <&#216; b&#138;            > D8 18 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002148A625F10, 16 bytes long.
 Data: <&#176; b&#138;            > B0 18 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002148A626730, 16 bytes long.
 Data: <  b&#138;            > 88 18 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002148A620040, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002148A626B40, 16 bytes long.
 Data: <` b&#138;            > 60 18 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002148A621860, 320 bytes long.
 Data: <@kb&#138;    @ b&#138;    > 40 6B 62 8A 14 02 00 00 40 00 62 8A 14 02 00 00 
{279} normal block at 0x000002148A626320, 16 bytes long.
 Data: <&#208;ob&#138;            > D0 6F 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002148A626410, 16 bytes long.
 Data: <&#168;ob&#138;            > A8 6F 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002148A61FBC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002148A6269B0, 16 bytes long.
 Data: < ob&#138;            > 80 6F 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002148A620220, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002148A6265F0, 16 bytes long.
 Data: <&#200;nb&#138;            > C8 6E 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002148A625E20, 16 bytes long.
 Data: <&#160;nb&#138;            > A0 6E 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002148A6263C0, 16 bytes long.
 Data: <xnb&#138;            > 78 6E 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002148A626BE0, 16 bytes long.
 Data: <Pnb&#138;            > 50 6E 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002148A626AF0, 16 bytes long.
 Data: <(nb&#138;            > 28 6E 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002148A626500, 16 bytes long.
 Data: < nb&#138;            > 00 6E 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002148A626A50, 16 bytes long.
 Data: <0$b&#138;            > 30 24 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002148A622430, 40 bytes long.
 Data: <Pjb&#138;     &#143;@&#140;    > 50 6A 62 8A 14 02 00 00 80 8F 40 8C 14 02 00 00 
{265} normal block at 0x000002148A625EC0, 16 bytes long.
 Data: <&#224;mb&#138;            > E0 6D 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002148A626050, 16 bytes long.
 Data: <&#184;mb&#138;            > B8 6D 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002148A620640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002148A6260F0, 16 bytes long.
 Data: < mb&#138;            > 90 6D 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002148A626D90, 992 bytes long.
 Data: <&#240;`b&#138;    @ b&#138;    > F0 60 62 8A 14 02 00 00 40 06 62 8A 14 02 00 00 
{97} normal block at 0x000002148A620460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002148A61DDC0, 16 bytes long.
 Data: < !b&#138;            > 90 21 62 8A 14 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002148A622190, 40 bytes long.
 Data: <&#192;&#221;a&#138;    ` b&#138;    > C0 DD 61 8A 14 02 00 00 60 04 62 8A 14 02 00 00 
{74} normal block at 0x000002148A61DE60, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA A2 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002148A61E0E0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 A2 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002148A61D7D0, 16 bytes long.
 Data: <&#248;W&#159; &#246;           > F8 57 9F A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002148A61D780, 16 bytes long.
 Data: <&#216;W&#159; &#246;           > D8 57 9F A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002148A61E1D0, 16 bytes long.
 Data: <P &#159; &#246;           > 50 04 9F A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002148A61DFF0, 16 bytes long.
 Data: <0 &#159; &#246;           > 30 04 9F A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002148A61D9B0, 16 bytes long.
 Data: <&#224; &#159; &#246;           > E0 02 9F A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002148A61DC80, 16 bytes long.
 Data: <  &#159; &#246;           > 10 04 9F A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002148A61D870, 16 bytes long.
 Data: <p &#159; &#246;           > 70 04 9F A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002148A61E090, 16 bytes long.
 Data: < &#192;&#157; &#246;           > 18 C0 9D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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