Task 38613089

Name CDK2_A15_A01_r0_3-QUICO_ATM_OpenFF_CDK2-3-6-RND2497_0
Workunit 31565627
Created 16 Apr 2026, 15:49:40 UTC
Sent 16 Apr 2026, 15:49:44 UTC
Report deadline 21 Apr 2026, 15:49:44 UTC
Received 17 Apr 2026, 9:55:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 5 hours 5 min 23 sec
CPU time 5 hours 5 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 818.98 MB
Peak swap size 13.17 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:24:44 (42736): wrapper (7.9.26016): starting
06:24:44 (42736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
06:24:46 (42736): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:24:46 (42736): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
11:51:59 (42736): C:/Windows/system32/cmd.exe exited; CPU time 18323.875000
11:51:59 (42736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 642070399 bytes.
Dumping objects ->
{3835556} normal block at 0x000001C4BEF44B10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x000001C4C0D4F410, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x000001C4C0D4FA10, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x000001C4C0D4F0B0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x000001C4C0D4F050, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x000001C4BEF44AA0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x000001C4BEFA9B90, 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) : {3835467} normal block at 0x000001C4BEF3D9B0, 8 bytes long.
 Data: <  &#240;&#190;&#196;   > 00 00 F0 BE C4 01 00 00 
{3834691} normal block at 0x000001C4BEFAA210, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001C4BEF3D190, 8 bytes long.
 Data: < &#215;&#242;&#190;&#196;   > 10 D7 F2 BE C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C4BEF31640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C4BEF31920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001C4BEF45B50, 16 bytes long.
 Data: < f&#244;&#190;&#196;           > 18 66 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C4BEF460F0, 16 bytes long.
 Data: <&#240;e&#244;&#190;&#196;           > F0 65 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C4BEF40D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001C4BEF45790, 16 bytes long.
 Data: <&#200;e&#244;&#190;&#196;           > C8 65 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C4BEF453D0, 16 bytes long.
 Data: <&#160;e&#244;&#190;&#196;           > A0 65 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C4BEF457E0, 16 bytes long.
 Data: <xe&#244;&#190;&#196;           > 78 65 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C4BEF454C0, 16 bytes long.
 Data: <Pe&#244;&#190;&#196;           > 50 65 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C4BEF44720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001C4BEF456A0, 16 bytes long.
 Data: <H &#243;&#190;&#196;           > 48 07 F3 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C4BEF40860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001C4BEF45E20, 16 bytes long.
 Data: <  &#243;&#190;&#196;           > 20 07 F3 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C4BEF460A0, 16 bytes long.
 Data: <&#248; &#243;&#190;&#196;           > F8 06 F3 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C4BEF45D80, 16 bytes long.
 Data: <&#208; &#243;&#190;&#196;           > D0 06 F3 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C4BEF458D0, 16 bytes long.
 Data: <&#168; &#243;&#190;&#196;           > A8 06 F3 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C4BEF45740, 16 bytes long.
 Data: <  &#243;&#190;&#196;           > 80 06 F3 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C4BEF45B00, 16 bytes long.
 Data: <X &#243;&#190;&#196;           > 58 06 F3 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C4BEF41700, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001C4BEF46000, 16 bytes long.
 Data: <0 &#243;&#190;&#196;           > 30 06 F3 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C4BEF30630, 320 bytes long.
 Data: < `&#244;&#190;&#196;     &#244;&#190;&#196;   > 00 60 F4 BE C4 01 00 00 00 17 F4 BE C4 01 00 00 
{277} normal block at 0x000001C4BEF45D30, 16 bytes long.
 Data: <0e&#244;&#190;&#196;           > 30 65 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C4BEF45F60, 16 bytes long.
 Data: < e&#244;&#190;&#196;           > 08 65 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C4BEF41640, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001C4BEF45AB0, 16 bytes long.
 Data: <&#224;d&#244;&#190;&#196;           > E0 64 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C4BEF40C20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001C4BEF46230, 16 bytes long.
 Data: <(d&#244;&#190;&#196;           > 28 64 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C4BEF45A60, 16 bytes long.
 Data: < d&#244;&#190;&#196;           > 00 64 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C4BEF45A10, 16 bytes long.
 Data: <&#216;c&#244;&#190;&#196;           > D8 63 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C4BEF45330, 16 bytes long.
 Data: <&#176;c&#244;&#190;&#196;           > B0 63 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C4BEF45F10, 16 bytes long.
 Data: < c&#244;&#190;&#196;           > 88 63 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C4BEF45380, 16 bytes long.
 Data: <`c&#244;&#190;&#196;           > 60 63 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C4BEF459C0, 16 bytes long.
 Data: < G&#244;&#190;&#196;           > 90 47 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C4BEF44790, 40 bytes long.
 Data: <&#192;Y&#244;&#190;&#196;   &#160;J&#244;&#190;&#196;   > C0 59 F4 BE C4 01 00 00 A0 4A F4 BE C4 01 00 00 
{263} normal block at 0x000001C4BEF45970, 16 bytes long.
 Data: <@c&#244;&#190;&#196;           > 40 63 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C4BEF45470, 16 bytes long.
 Data: < c&#244;&#190;&#196;           > 18 63 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C4BEF41220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001C4BEF45920, 16 bytes long.
 Data: <&#240;b&#244;&#190;&#196;           > F0 62 F4 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C4BEF462F0, 992 bytes long.
 Data: < Y&#244;&#190;&#196;     &#244;&#190;&#196;   > 20 59 F4 BE C4 01 00 00 20 12 F4 BE C4 01 00 00 
{95} normal block at 0x000001C4BEF41040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001C4BEF3D640, 16 bytes long.
 Data: <&#224;&#210;&#242;&#190;&#196;           > E0 D2 F2 BE C4 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C4BEF2D2E0, 40 bytes long.
 Data: <@&#214;&#243;&#190;&#196;   @ &#244;&#190;&#196;   > 40 D6 F3 BE C4 01 00 00 40 10 F4 BE C4 01 00 00 
{72} normal block at 0x000001C4BEF3DC30, 16 bytes long.
 Data: < &#234;9&#245;&#246;           > 80 EA 39 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C4BEF3D960, 16 bytes long.
 Data: <@&#233;9&#245;&#246;           > 40 E9 39 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C4BEF3DBE0, 16 bytes long.
 Data: <&#248;W6&#245;&#246;           > F8 57 36 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C4BEF3D4B0, 16 bytes long.
 Data: <&#216;W6&#245;&#246;           > D8 57 36 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C4BEF3D370, 16 bytes long.
 Data: <P 6&#245;&#246;           > 50 04 36 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C4BEF3D050, 16 bytes long.
 Data: <0 6&#245;&#246;           > 30 04 36 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C4BEF3DA50, 16 bytes long.
 Data: <&#224; 6&#245;&#246;           > E0 02 36 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C4BEF3D000, 16 bytes long.
 Data: <  6&#245;&#246;           > 10 04 36 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C4BEF3D550, 16 bytes long.
 Data: <p 6&#245;&#246;           > 70 04 36 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C4BEF3CF10, 16 bytes long.
 Data: < &#192;4&#245;&#246;           > 18 C0 34 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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