Task 38627679

Name	cdk8_A24_A26_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND0844_1
Workunit	31576410
Created	24 Apr 2026, 12:49:36 UTC
Sent	24 Apr 2026, 12:50:08 UTC
Report deadline	29 Apr 2026, 12:50:08 UTC
Received	25 Apr 2026, 1:50:38 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	638259
Run time	7 hours 14 min 40 sec
CPU time	6 hours 35 min 53 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	22,070.60 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	959.83 MB
Peak swap size	4.22 GB
Peak disk usage	3.22 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:51:03 (5288): wrapper (7.9.26016): starting
08:51:03 (5288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A26_0.pdb
QB_A24_A26_0.xml
QB_A24_A26.inpcrd
QB_A24_A26_input.yaml
QB_A24_A26.pdb
QB_A24_A26.prmtop
QB_A24_A26_sys.xml
run.bat
run.sh
08:51:06 (5288): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:51:06 (5288): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835184} normal block at 0x000001B379FFDA50, 8 bytes long.
 Data: <   y    > 00 00 FB 79 B3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001B379FED690, 1080 bytes long.
 Data: < Y              > 88 59 00 00 CD CD CD CD 98 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B379FF15F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:06:11 (22988): wrapper (7.9.26016): starting
15:06:11 (22988): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x0000020A77A45B80, 8 bytes long.
 Data: <  >y    > 00 00 3E 79 0A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000020A77A466A0, 1080 bytes long.
 Data: <                > AC 11 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
16:40:40 (21344): wrapper (7.9.26016): starting
16:40:40 (21344): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x0000023326055590, 8 bytes long.
 Data: <   &3   > 00 00 02 26 33 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000233260566A0, 1080 bytes long.
 Data: <`R              > 60 52 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
16:44:03 (24068): wrapper (7.9.26016): starting
16:44:03 (24068): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x000001F1CE006120, 8 bytes long.
 Data: <        > 00 00 FD CD F1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001F1CE0066A0, 1080 bytes long.
 Data: < _              > B8 5F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
16:45:34 (14568): wrapper (7.9.26016): starting
16:45:34 (14568): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x000002473FF455E0, 8 bytes long.
 Data: <   ?G   > 00 00 F0 3F 47 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002473FF466A0, 1080 bytes long.
 Data: <                > 18 1F 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
16:47:56 (14352): wrapper (7.9.26016): starting
16:47:56 (14352): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x0000026CAED05B20, 8 bytes long.
 Data: <  m l   > 00 00 6D B0 6C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000026CAED061E0, 1080 bytes long.
 Data: < ^              > 90 5E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
17:59:25 (4764): wrapper (7.9.26016): starting
17:59:25 (4764): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
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 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\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\9\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\9\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
20:49:00 (4764): C:/Windows/system32/cmd.exe exited; CPU time 9042.546875
20:49:00 (4764): app exit status: 0x16
20:49:00 (4764): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 167852806 bytes.
Dumping objects ->
{1621} normal block at 0x000001E165464B10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1610} normal block at 0x000001E165464AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1599} normal block at 0x000001E165464A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1588} normal block at 0x000001E165464800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1577} normal block at 0x000001E165464BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1546} normal block at 0x000001E16544F230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1535} normal block at 0x000001E16544E480, 102 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) : {1532} normal block at 0x000001E165465CC0, 8 bytes long.
 Data: <  Ae    > 00 00 41 65 E1 01 00 00 
{911} normal block at 0x000001E1654502B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{303} normal block at 0x000001E1654660D0, 8 bytes long.
 Data: < fFe    > A0 66 46 65 E1 01 00 00 
{294} normal block at 0x000001E1654522C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001E165465590, 16 bytes long.
 Data: < eFe            > A8 65 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E165465EA0, 16 bytes long.
 Data: < eFe            > 80 65 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E165460F10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001E165466080, 16 bytes long.
 Data: <XeFe            > 58 65 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E165465E00, 16 bytes long.
 Data: <0eFe            > 30 65 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E165465720, 16 bytes long.
 Data: < eFe            > 08 65 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E165465900, 16 bytes long.
 Data: < dFe            > E0 64 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E165464790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001E1654654A0, 16 bytes long.
 Data: <  Ee            > C8 06 45 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E165461030, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001E165465630, 16 bytes long.
 Data: <  Ee            > A0 06 45 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E165465450, 16 bytes long.
 Data: <x Ee            > 78 06 45 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E165465A40, 16 bytes long.
 Data: <P Ee            > 50 06 45 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E1654658B0, 16 bytes long.
 Data: <( Ee            > 28 06 45 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E165465EF0, 16 bytes long.
 Data: <  Ee            > 00 06 45 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E1654653B0, 16 bytes long.
 Data: <  Ee            > D8 05 45 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E165460AF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001E1654656D0, 16 bytes long.
 Data: <  Ee            > B0 05 45 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E1654505B0, 320 bytes long.
 Data: < VFe      Fe    > D0 56 46 65 E1 01 00 00 F0 0A 46 65 E1 01 00 00 
{273} normal block at 0x000001E1654659F0, 16 bytes long.
 Data: < dFe            > C0 64 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E1654659A0, 16 bytes long.
 Data: < dFe            > 98 64 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E1654609D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001E165465770, 16 bytes long.
 Data: <pdFe            > 70 64 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E165461330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001E165465860, 16 bytes long.
 Data: < cFe            > B8 63 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E165465FE0, 16 bytes long.
 Data: < cFe            > 90 63 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E165465D10, 16 bytes long.
 Data: <hcFe            > 68 63 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E165465540, 16 bytes long.
 Data: <@cFe            > 40 63 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E165465310, 16 bytes long.
 Data: < cFe            > 18 63 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E1654652C0, 16 bytes long.
 Data: < bFe            > F0 62 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E165466210, 16 bytes long.
 Data: < GFe            > 20 47 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E165464720, 40 bytes long.
 Data: < bFe    0 De    > 10 62 46 65 E1 01 00 00 30 F2 44 65 E1 01 00 00 
{259} normal block at 0x000001E165465F90, 16 bytes long.
 Data: < bFe            > D0 62 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E165465E50, 16 bytes long.
 Data: < bFe            > A8 62 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E165460CD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001E165466170, 16 bytes long.
 Data: < bFe            > 80 62 46 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E165466280, 992 bytes long.
 Data: <paFe      Fe    > 70 61 46 65 E1 01 00 00 D0 0C 46 65 E1 01 00 00 
{91} normal block at 0x000001E1654615D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001E16545D070, 16 bytes long.
 Data: <  De            > 10 E4 44 65 E1 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E16544E410, 40 bytes long.
 Data: <p Ee      Fe    > 70 D0 45 65 E1 01 00 00 D0 15 46 65 E1 01 00 00 
{68} normal block at 0x000001E16545D020, 16 bytes long.
 Data: <                > 80 EA E1 C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E16545D930, 16 bytes long.
 Data: <@               > 40 E9 E1 C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E16545D700, 16 bytes long.
 Data: < W              > F8 57 DE C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E16545DB60, 16 bytes long.
 Data: < W              > D8 57 DE C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E16545D8E0, 16 bytes long.
 Data: <P               > 50 04 DE C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E16545D200, 16 bytes long.
 Data: <0               > 30 04 DE C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E16545D3E0, 16 bytes long.
 Data: <                > E0 02 DE C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E16545D1B0, 16 bytes long.
 Data: <                > 10 04 DE C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E16545DCF0, 16 bytes long.
 Data: <p               > 70 04 DE C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E16545D890, 16 bytes long.
 Data: <                > 18 C0 DC C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>