Task 38642582

Name cdk8_A24_A26_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-4-6-RND4596_0
Workunit 31589276
Created 6 May 2026, 16:47:43 UTC
Sent 6 May 2026, 16:47:47 UTC
Report deadline 11 May 2026, 16:47:47 UTC
Received 7 May 2026, 4:19:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606123
Run time 8 hours 31 min 33 sec
CPU time 8 hours 31 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 944.87 MB
Peak swap size 10.37 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:45:24 (17964): wrapper (7.9.26016): starting
22:45:24 (17964): 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
22:45:26 (17964): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:45:26 (17964): 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\26\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\26\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.
tar: run.log: file changed as we read it
06:59:11 (17964): C:/Windows/system32/cmd.exe exited; CPU time 30693.562500
06:59:11 (17964): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 461105751 bytes.
Dumping objects ->
{3835325} normal block at 0x000001F1E06531B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x000001F1E0653370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001F1E06537D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835292} normal block at 0x000001F1E0652F80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000001F1E0653300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835250} normal block at 0x000001F1E2298900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001F1E22F4040, 180 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) : {3835236} normal block at 0x000001F1E0626340, 8 bytes long.
 Data: <  [&#224;&#241;   > 00 00 5B E0 F1 01 00 00 
{3834586} normal block at 0x000001F1E22F47C0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001F1E0625BC0, 8 bytes long.
 Data: <&#128;`:&#226;&#241;   > 80 60 3A E2 F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001F1E062E7A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F1E062F820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001F1E0630780, 16 bytes long.
 Data: <&#184; c&#224;&#241;           > B8 0D 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F1E062FDD0, 16 bytes long.
 Data: <&#144; c&#224;&#241;           > 90 0D 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F1E062A1E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001F1E0630730, 16 bytes long.
 Data: <h c&#224;&#241;           > 68 0D 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F1E0630870, 16 bytes long.
 Data: <@ c&#224;&#241;           > 40 0D 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F1E062FD80, 16 bytes long.
 Data: <  c&#224;&#241;           > 18 0D 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F1E06307D0, 16 bytes long.
 Data: <&#240; c&#224;&#241;           > F0 0C 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F1E0628A80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001F1E0630640, 16 bytes long.
 Data: <&#184;&#247;b&#224;&#241;           > B8 F7 62 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F1E062A120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001F1E062FFB0, 16 bytes long.
 Data: <&#144;&#247;b&#224;&#241;           > 90 F7 62 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F1E06306E0, 16 bytes long.
 Data: <h&#247;b&#224;&#241;           > 68 F7 62 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F1E0630550, 16 bytes long.
 Data: <@&#247;b&#224;&#241;           > 40 F7 62 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F1E062FD30, 16 bytes long.
 Data: < &#247;b&#224;&#241;           > 18 F7 62 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F1E0630190, 16 bytes long.
 Data: <&#240;&#246;b&#224;&#241;           > F0 F6 62 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F1E06305F0, 16 bytes long.
 Data: <&#200;&#246;b&#224;&#241;           > C8 F6 62 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F1E062A4E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001F1E062FF60, 16 bytes long.
 Data: <&#160;&#246;b&#224;&#241;           > A0 F6 62 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F1E062F6A0, 320 bytes long.
 Data: <`&#255;b&#224;&#241;   &#224;&#164;b&#224;&#241;   > 60 FF 62 E0 F1 01 00 00 E0 A4 62 E0 F1 01 00 00 
{272} normal block at 0x000001F1E0630690, 16 bytes long.
 Data: <&#208; c&#224;&#241;           > D0 0C 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F1E062FE20, 16 bytes long.
 Data: <&#168; c&#224;&#241;           > A8 0C 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F1E062A7E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001F1E062FEC0, 16 bytes long.
 Data: <&#128; c&#224;&#241;           > 80 0C 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F1E062A480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001F1E0630140, 16 bytes long.
 Data: <&#200; c&#224;&#241;           > C8 0B 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F1E062FC40, 16 bytes long.
 Data: <&#160; c&#224;&#241;           > A0 0B 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F1E0630370, 16 bytes long.
 Data: <x c&#224;&#241;           > 78 0B 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F1E0630500, 16 bytes long.
 Data: <P c&#224;&#241;           > 50 0B 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F1E062FCE0, 16 bytes long.
 Data: <( c&#224;&#241;           > 28 0B 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F1E062FB50, 16 bytes long.
 Data: <  c&#224;&#241;           > 00 0B 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F1E062FA60, 16 bytes long.
 Data: < &#142;b&#224;&#241;           > 00 8E 62 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F1E0628E00, 40 bytes long.
 Data: <`&#250;b&#224;&#241;    &#137;)&#226;&#241;   > 60 FA 62 E0 F1 01 00 00 00 89 29 E2 F1 01 00 00 
{258} normal block at 0x000001F1E062FBA0, 16 bytes long.
 Data: <&#224; c&#224;&#241;           > E0 0A 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F1E0630410, 16 bytes long.
 Data: <&#184; c&#224;&#241;           > B8 0A 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F1E062AE40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001F1E062FA10, 16 bytes long.
 Data: <&#144; c&#224;&#241;           > 90 0A 63 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F1E0630A90, 992 bytes long.
 Data: < &#250;b&#224;&#241;   @&#174;b&#224;&#241;   > 10 FA 62 E0 F1 01 00 00 40 AE 62 E0 F1 01 00 00 
{90} normal block at 0x000001F1E062A360, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001F1E0626250, 16 bytes long.
 Data: <p&#142;b&#224;&#241;           > 70 8E 62 E0 F1 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001F1E0628E70, 40 bytes long.
 Data: <Pbb&#224;&#241;   `&#163;b&#224;&#241;   > 50 62 62 E0 F1 01 00 00 60 A3 62 E0 F1 01 00 00 
{67} normal block at 0x000001F1E06266B0, 16 bytes long.
 Data: <&#128;&#234;&#245;]&#246;           > 80 EA F5 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F1E0625CB0, 16 bytes long.
 Data: <@&#233;&#245;]&#246;           > 40 E9 F5 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F1E0625E90, 16 bytes long.
 Data: <&#248;W&#242;]&#246;           > F8 57 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F1E06261B0, 16 bytes long.
 Data: <&#216;W&#242;]&#246;           > D8 57 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F1E0626480, 16 bytes long.
 Data: <P &#242;]&#246;           > 50 04 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F1E0625AD0, 16 bytes long.
 Data: <0 &#242;]&#246;           > 30 04 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F1E0625F30, 16 bytes long.
 Data: <&#224; &#242;]&#246;           > E0 02 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F1E0626660, 16 bytes long.
 Data: <  &#242;]&#246;           > 10 04 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F1E0626430, 16 bytes long.
 Data: <p &#242;]&#246;           > 70 04 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F1E0626160, 16 bytes long.
 Data: < &#192;&#240;]&#246;           > 18 C0 F0 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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