Task 38616411

Name HIF2A_2_A18_A22_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND6695_2
Workunit 31568262
Created 17 Apr 2026, 20:22:02 UTC
Sent 17 Apr 2026, 20:22:12 UTC
Report deadline 22 Apr 2026, 20:22:12 UTC
Received 17 Apr 2026, 23:05:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637431
Run time 1 hours 57 min 45 sec
CPU time 1 hours 57 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,453.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 458.63 MB
Peak swap size 6.49 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
05:08:29 (20516): wrapper (7.9.26016): starting
05:08:29 (20516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
05:08:30 (20516): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:08:30 (20516): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#178;&#187;&#202;&#199;&#196;&#218;&#178;&#191;&#187;&#242;&#205;&#226;&#178;&#191;&#195;&#252;&#193;&#238;&#163;&#172;&#210;&#178;&#178;&#187;&#202;&#199;&#191;&#201;&#212;&#203;&#208;&#208;&#181;&#196;&#179;&#204;&#208;&#242;
&#187;&#242;&#197;&#250;&#180;&#166;&#192;&#237;&#206;&#196;&#188;&#254;&#161;&#163;
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\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\1\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
07:05:27 (20516): C:/Windows/system32/cmd.exe exited; CPU time 7045.921875
07:05:27 (20516): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 211893138 bytes.
Dumping objects ->
{3835634} normal block at 0x00000165894108B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835623} normal block at 0x00000165894107D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835612} normal block at 0x0000016589410ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835601} normal block at 0x0000016589410BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835590} normal block at 0x00000165894116B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835559} normal block at 0x0000016587532720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x0000016589523B60, 85 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) : {3835545} normal block at 0x0000016587500000, 8 bytes long.
 Data: <    e   > 00 00 93 87 65 01 00 00 
{3834856} normal block at 0x0000016589523980, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834179} normal block at 0x00000165875009B0, 8 bytes long.
 Data: < >O e   > 00 3E 4F 87 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {342} normal block at 0x00000165874E95D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x00000165874F7840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{326} normal block at 0x000001658750D7C0, 16 bytes long.
 Data: <  P e           > E8 A7 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{325} normal block at 0x000001658750D590, 16 bytes long.
 Data: <  P e           > C0 A7 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x0000016587506F90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{323} normal block at 0x000001658750D3B0, 16 bytes long.
 Data: <  P e           > 98 A7 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{322} normal block at 0x000001658750D360, 16 bytes long.
 Data: <p P e           > 70 A7 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000001658750D4A0, 16 bytes long.
 Data: <H P e           > 48 A7 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x000001658750D540, 16 bytes long.
 Data: <  P e           > 20 A7 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000001658750AF90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{318} normal block at 0x000001658750D950, 16 bytes long.
 Data: <  P e           > F8 A1 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x0000016587506450, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{316} normal block at 0x000001658750D270, 16 bytes long.
 Data: <  P e           > D0 A1 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001658750DAE0, 16 bytes long.
 Data: <  P e           > A8 A1 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x000001658750D6D0, 16 bytes long.
 Data: <  P e           > 80 A1 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001658750D1D0, 16 bytes long.
 Data: <X P e           > 58 A1 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001658750D180, 16 bytes long.
 Data: <0 P e           > 30 A1 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001658750D130, 16 bytes long.
 Data: <  P e           > 08 A1 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000016587506390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{308} normal block at 0x000001658750DC20, 16 bytes long.
 Data: <  P e           > E0 A0 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001658750A0E0, 320 bytes long.
 Data: <  P e    cP e   > 20 DC 50 87 65 01 00 00 90 63 50 87 65 01 00 00 
{306} normal block at 0x000001658750D680, 16 bytes long.
 Data: <  P e           > 00 A7 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001658750D810, 16 bytes long.
 Data: <  P e           > D8 A6 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000016587506C30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{303} normal block at 0x000001658750D400, 16 bytes long.
 Data: <  P e           > B0 A6 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000016587506330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{301} normal block at 0x000001658750D0E0, 16 bytes long.
 Data: <  P e           > F8 A5 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001658750DEA0, 16 bytes long.
 Data: <  P e           > D0 A5 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001658750DB80, 16 bytes long.
 Data: <  P e           > A8 A5 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001658750D5E0, 16 bytes long.
 Data: <  P e           > 80 A5 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001658750DE50, 16 bytes long.
 Data: <X P e           > 58 A5 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001658750D4F0, 16 bytes long.
 Data: <0 P e           > 30 A5 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001658750D220, 16 bytes long.
 Data: <  P e           > 00 B0 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001658750B000, 40 bytes long.
 Data: <  P e    'S e   > 20 D2 50 87 65 01 00 00 20 27 53 87 65 01 00 00 
{292} normal block at 0x000001658750DE00, 16 bytes long.
 Data: <  P e           > 10 A5 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001658750D9A0, 16 bytes long.
 Data: <  P e           > E8 A4 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016587506510, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{289} normal block at 0x000001658750DDB0, 16 bytes long.
 Data: <  P e           > C0 A4 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001658750A4C0, 992 bytes long.
 Data: <  P e    eP e   > B0 DD 50 87 65 01 00 00 10 65 50 87 65 01 00 00 
{124} normal block at 0x0000016587506990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{123} normal block at 0x0000016587500A00, 16 bytes long.
 Data: <  P e           > 80 AC 50 87 65 01 00 00 00 00 00 00 00 00 00 00 
{122} normal block at 0x000001658750AC80, 40 bytes long.
 Data: <  P e    iP e   > 00 0A 50 87 65 01 00 00 90 69 50 87 65 01 00 00 
{99} normal block at 0x0000016587500460, 16 bytes long.
 Data: <                > 80 EA F3 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000016587500960, 16 bytes long.
 Data: <@               > 40 E9 F3 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000016587500AA0, 16 bytes long.
 Data: < W              > F8 57 F0 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000165875002D0, 16 bytes long.
 Data: < W              > D8 57 F0 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000016587500C80, 16 bytes long.
 Data: <P               > 50 04 F0 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000016587500E10, 16 bytes long.
 Data: <0               > 30 04 F0 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000016587500690, 16 bytes long.
 Data: <                > E0 02 F0 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000016587500140, 16 bytes long.
 Data: <                > 10 04 F0 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000016587500640, 16 bytes long.
 Data: <p               > 70 04 F0 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000165875003C0, 16 bytes long.
 Data: <                > 18 C0 EE E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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