Task 38625804

Name cdk8_A24_A05_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND9854_2
Workunit 31575789
Created 24 Apr 2026, 1:42:52 UTC
Sent 24 Apr 2026, 1:43:06 UTC
Report deadline 29 Apr 2026, 1:43:06 UTC
Received 24 Apr 2026, 22:18:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651854
Run time 10 hours 44 min 28 sec
CPU time 10 hours 44 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 959.50 MB
Peak swap size 7.24 GB
Peak disk usage 4.63 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:44:31 (17748): wrapper (7.9.26016): starting
03:44:31 (17748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A05_0.pdb
QB_A24_A05_0.xml
QB_A24_A05.inpcrd
QB_A24_A05_input.yaml
QB_A24_A05.pdb
QB_A24_A05.prmtop
QB_A24_A05_sys.xml
run.bat
run.sh
03:44:34 (17748): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:44:34 (17748): 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) : {3835276} normal block at 0x000002CEFB88DF30, 8 bytes long.
 Data: <        > 00 00 E1 FB CE 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002CEFD5BAC30, 1080 bytes long.
 Data: < 9              > B8 39 00 00 CD CD CD CD 20 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002CEFB881850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:06:32 (1628): wrapper (7.9.26016): starting
16:06:32 (1628): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
00:17:55 (1628): C:/Windows/system32/cmd.exe exited; CPU time 29969.468750
00:17:55 (1628): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 368329200 bytes.
Dumping objects ->
{3850047} normal block at 0x0000023A126FAA40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850036} normal block at 0x0000023A10B75130, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850025} normal block at 0x0000023A10B74FE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850014} normal block at 0x0000023A10B75670, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850003} normal block at 0x0000023A10B75600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849972} normal block at 0x0000023A127775F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849959} normal block at 0x0000023A10B6DCB0, 8 bytes long.
 Data: <  &#254; :   > 00 00 FE 10 3A 02 00 00 
{3848644} normal block at 0x0000023A10B6D670, 8 bytes long.
 Data: < &#217;&#181; :   > 20 D9 B5 10 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023A10B60FA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023A10B61F30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000023A10B75BF0, 16 bytes long.
 Data: <&#216;n&#183; :           > D8 6E B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023A10B76AF0, 16 bytes long.
 Data: <&#176;n&#183; :           > B0 6E B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023A10B6F730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000023A10B76910, 16 bytes long.
 Data: < n&#183; :           > 88 6E B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023A10B76A00, 16 bytes long.
 Data: <`n&#183; :           > 60 6E B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023A10B76960, 16 bytes long.
 Data: <8n&#183; :           > 38 6E B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023A10B761E0, 16 bytes long.
 Data: < n&#183; :           > 10 6E B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A10B756E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000023A10B75E20, 16 bytes long.
 Data: < &#244;&#181; :           > 88 F4 B5 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023A10B6F9D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000023A10B76280, 16 bytes long.
 Data: <`&#244;&#181; :           > 60 F4 B5 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023A10B75C90, 16 bytes long.
 Data: <8&#244;&#181; :           > 38 F4 B5 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023A10B769B0, 16 bytes long.
 Data: < &#244;&#181; :           > 10 F4 B5 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A10B768C0, 16 bytes long.
 Data: <&#232;&#243;&#181; :           > E8 F3 B5 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A10B76820, 16 bytes long.
 Data: <&#192;&#243;&#181; :           > C0 F3 B5 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A10B76190, 16 bytes long.
 Data: < &#243;&#181; :           > 98 F3 B5 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023A10B6F8B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000023A10B75CE0, 16 bytes long.
 Data: <p&#243;&#181; :           > 70 F3 B5 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A10B5F370, 320 bytes long.
 Data: <&#224;\&#183; :   &#176;&#248;&#182; :   > E0 5C B7 10 3A 02 00 00 B0 F8 B6 10 3A 02 00 00 
{276} normal block at 0x0000023A10B76B40, 16 bytes long.
 Data: <&#240;m&#183; :           > F0 6D B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023A10B76870, 16 bytes long.
 Data: <&#200;m&#183; :           > C8 6D B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023A10B6FC10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000023A10B76410, 16 bytes long.
 Data: <&#160;m&#183; :           > A0 6D B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A10B700F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000023A10B76500, 16 bytes long.
 Data: <&#232;l&#183; :           > E8 6C B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023A10B75DD0, 16 bytes long.
 Data: <&#192;l&#183; :           > C0 6C B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023A10B75D80, 16 bytes long.
 Data: < l&#183; :           > 98 6C B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A10B76140, 16 bytes long.
 Data: <pl&#183; :           > 70 6C B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023A10B75C40, 16 bytes long.
 Data: <Hl&#183; :           > 48 6C B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A10B760A0, 16 bytes long.
 Data: < l&#183; :           > 20 6C B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023A10B76780, 16 bytes long.
 Data: < R&#183; :           > 10 52 B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023A10B75210, 40 bytes long.
 Data: < g&#183; :   &#240;uw :   > 80 67 B7 10 3A 02 00 00 F0 75 77 12 3A 02 00 00 
{262} normal block at 0x0000023A10B76550, 16 bytes long.
 Data: < l&#183; :           > 00 6C B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023A10B76050, 16 bytes long.
 Data: <&#216;k&#183; :           > D8 6B B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023A10B6FFD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000023A10B76730, 16 bytes long.
 Data: <&#176;k&#183; :           > B0 6B B7 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023A10B76BB0, 992 bytes long.
 Data: <0g&#183; :   &#208; &#182; :   > 30 67 B7 10 3A 02 00 00 D0 FF B6 10 3A 02 00 00 
{94} normal block at 0x0000023A10B6FF70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000023A10B6D710, 16 bytes long.
 Data: < &#212;&#181; :           > 80 D4 B5 10 3A 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023A10B5D480, 40 bytes long.
 Data: < &#215;&#182; :   p &#182; :   > 10 D7 B6 10 3A 02 00 00 70 FF B6 10 3A 02 00 00 
{71} normal block at 0x0000023A10B6D800, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023A10B6DB20, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023A10B6DFD0, 16 bytes long.
 Data: <&#248;W 8&#246;           > F8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023A10B6E340, 16 bytes long.
 Data: <&#216;W 8&#246;           > D8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023A10B6DF80, 16 bytes long.
 Data: <P  8&#246;           > 50 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023A10B6E070, 16 bytes long.
 Data: <0  8&#246;           > 30 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023A10B6DA80, 16 bytes long.
 Data: <&#224;  8&#246;           > E0 02 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023A10B6D4E0, 16 bytes long.
 Data: <   8&#246;           > 10 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023A10B6DF30, 16 bytes long.
 Data: <p  8&#246;           > 70 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023A10B6E250, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 03 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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