Task 38617026

Name hif2a_2_A09_A10_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND1679_0
Workunit 31568768
Created 18 Apr 2026, 1:03:44 UTC
Sent 18 Apr 2026, 1:03:53 UTC
Report deadline 23 Apr 2026, 1:03:53 UTC
Received 18 Apr 2026, 11:42:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593616
Run time 1 hours 56 min 16 sec
CPU time 1 hours 55 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,505.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 453.87 MB
Peak swap size 6.50 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:46:10 (29668): wrapper (7.9.26016): starting
18:46:10 (29668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
18:46:11 (29668): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:46:11 (29668): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#130;&#205;&#129;A&#147;&#224;&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#130;&#220;&#130;&#189;&#130;&#205;&#138;O&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#129;A
&#145;&#128;&#141;&#236;&#137;&#194;&#148;\&#130;&#200;&#131;v&#131;&#141;&#131;O&#131;&#137;&#131;&#128;&#130;&#220;&#130;&#189;&#130;&#205;&#131;o&#131;b&#131;` &#131;t&#131;@&#131;C&#131;&#139;&#130;&#198;&#130;&#181;&#130;&#196;&#148;F&#142;&#175;&#130;&#179;&#130;&#234;&#130;&#196;&#130;&#162;&#130;&#220;&#130;&#185;&#130;&#241;&#129;B
  WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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.
tar: run.log: file changed as we read it
20:41:45 (29668): C:/Windows/system32/cmd.exe exited; CPU time 6931.437500
20:41:45 (29668): 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: 106119009 bytes.
Dumping objects ->
{3835325} normal block at 0x0000024E8D721560, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x0000024E8D721020, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000024E8D721640, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835292} normal block at 0x0000024E8D720DF0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x0000024E8D7214F0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835250} normal block at 0x0000024E8D81B340, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x0000024E8B7FF750, 8 bytes long.
 Data: <    N   > 00 00 E0 8B 4E 02 00 00 
{3834073} normal block at 0x0000024E8B7FF6B0, 8 bytes long.
 Data: < _  N   > 80 5F 87 8D 4E 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000024E8B7F2E50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024E8B7F4600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000024E8B807C90, 16 bytes long.
 Data: <&#216;   N           > D8 8E 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024E8B808A00, 16 bytes long.
 Data: <&#176;   N           > B0 8E 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024E8B801AC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000024E8B808460, 16 bytes long.
 Data: <    N           > 88 8E 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024E8B808500, 16 bytes long.
 Data: <`   N           > 60 8E 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024E8B8089B0, 16 bytes long.
 Data: <8   N           > 38 8E 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024E8B808320, 16 bytes long.
 Data: <    N           > 10 8E 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024E8B803ED0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000024E8B808000, 16 bytes long.
 Data: <H8  N           > 48 38 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024E8B801D00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000024E8B808190, 16 bytes long.
 Data: < 8  N           > 20 38 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024E8B808960, 16 bytes long.
 Data: < 7  N           > F8 37 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024E8B808410, 16 bytes long.
 Data: <&#208;7  N           > D0 37 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024E8B8087D0, 16 bytes long.
 Data: <&#168;7  N           > A8 37 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024E8B808910, 16 bytes long.
 Data: < 7  N           > 80 37 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024E8B807E20, 16 bytes long.
 Data: <X7  N           > 58 37 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024E8B802420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000024E8B807F60, 16 bytes long.
 Data: <07  N           > 30 37 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024E8B803730, 320 bytes long.
 Data: <`   N    $  N   > 60 7F 80 8B 4E 02 00 00 20 24 80 8B 4E 02 00 00 
{280} normal block at 0x0000024E8B8082D0, 16 bytes long.
 Data: <    N           > F0 8D 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024E8B807E70, 16 bytes long.
 Data: <&#200;   N           > C8 8D 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024E8B801E20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000024E8B8086E0, 16 bytes long.
 Data: <    N           > A0 8D 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024E8B801D60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000024E8B807BF0, 16 bytes long.
 Data: <    N           > E8 8C 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024E8B8085A0, 16 bytes long.
 Data: <&#192;   N           > C0 8C 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024E8B808280, 16 bytes long.
 Data: <    N           > 98 8C 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024E8B8088C0, 16 bytes long.
 Data: <p   N           > 70 8C 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024E8B808550, 16 bytes long.
 Data: <H   N           > 48 8C 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024E8B808870, 16 bytes long.
 Data: <    N           > 20 8C 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024E8B807FB0, 16 bytes long.
 Data: < @  N           > 90 40 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024E8B804090, 40 bytes long.
 Data: <&#176;   N   @&#179;  N   > B0 7F 80 8B 4E 02 00 00 40 B3 81 8D 4E 02 00 00 
{266} normal block at 0x0000024E8B808640, 16 bytes long.
 Data: <    N           > 00 8C 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024E8B808730, 16 bytes long.
 Data: <&#216;   N           > D8 8B 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024E8B802300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000024E8B808140, 16 bytes long.
 Data: <&#176;   N           > B0 8B 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024E8B808BB0, 992 bytes long.
 Data: <@   N    #  N   > 40 81 80 8B 4E 02 00 00 00 23 80 8B 4E 02 00 00 
{98} normal block at 0x0000024E8B801CA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000024E8B7FF700, 16 bytes long.
 Data: < =  N           > 10 3D 80 8B 4E 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000024E8B803D10, 40 bytes long.
 Data: <    N       N   > 00 F7 7F 8B 4E 02 00 00 A0 1C 80 8B 4E 02 00 00 
{73} normal block at 0x0000024E8B8004C0, 16 bytes long.
 Data: <   j            > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024E8B7FFED0, 16 bytes long.
 Data: <@  j            > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024E8B8000B0, 16 bytes long.
 Data: < W j            > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024E8B800380, 16 bytes long.
 Data: <&#216;W j            > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024E8B800600, 16 bytes long.
 Data: <P  j            > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024E8B800510, 16 bytes long.
 Data: <0  j            > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024E8B7FFC00, 16 bytes long.
 Data: <   j            > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024E8B800560, 16 bytes long.
 Data: <   j            > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024E8B7FFA20, 16 bytes long.
 Data: <p  j            > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024E8B8003D0, 16 bytes long.
 Data: < &#192; j            > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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