Task 38623185

Name HIF2A_2_A39_A17_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND0065_0
Workunit 31573837
Created 21 Apr 2026, 7:32:46 UTC
Sent 21 Apr 2026, 7:32:52 UTC
Report deadline 26 Apr 2026, 7:32:52 UTC
Received 21 Apr 2026, 9:49:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619891
Run time 2 hours 16 min 50 sec
CPU time 2 hours 16 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,318.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 480.81 MB
Peak swap size 11.03 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:34:16 (31352): wrapper (7.9.26016): starting
01:34:16 (31352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A17_0.pdb
QB_A39_A17_0.xml
QB_A39_A17.inpcrd
QB_A39_A17_input.yaml
QB_A39_A17.pdb
QB_A39_A17.prmtop
QB_A39_A17_sys.xml
run.bat
run.sh
01:34:17 (31352): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:34:17 (31352): 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.
tar: run.log: file changed as we read it
03:49:31 (31352): C:/Windows/system32/cmd.exe exited; CPU time 8210.500000
03:49:31 (31352): 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: 165518081 bytes.
Dumping objects ->
{3835292} normal block at 0x000001F214D52990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000001F214D520D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001F214D52E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x000001F2126357B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001F212635740, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x000001F214D50AD0, 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) : {3835204} normal block at 0x000001F21262A6A0, 8 bytes long.
 Data: <  &#147; &#242;   > 00 00 93 12 F2 01 00 00 
{3833997} normal block at 0x000001F21262A600, 8 bytes long.
 Data: <&#160;&#199;&#233; &#242;   > A0 C7 E9 14 F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x000001F212621EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x000001F21262BD40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{314} normal block at 0x000001F2126385B0, 16 bytes long.
 Data: <x&#149;c &#242;           > 78 95 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x000001F2126388D0, 16 bytes long.
 Data: <P&#149;c &#242;           > 50 95 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001F212635F70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{311} normal block at 0x000001F212638290, 16 bytes long.
 Data: <(&#149;c &#242;           > 28 95 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001F212638560, 16 bytes long.
 Data: < &#149;c &#242;           > 00 95 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001F2126387E0, 16 bytes long.
 Data: <&#216;&#148;c &#242;           > D8 94 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001F212638150, 16 bytes long.
 Data: <&#176;&#148;c &#242;           > B0 94 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001F2126355F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{306} normal block at 0x000001F212638100, 16 bytes long.
 Data: <8 b &#242;           > 38 11 62 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001F2126368D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{304} normal block at 0x000001F212638240, 16 bytes long.
 Data: <  b &#242;           > 10 11 62 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F212638420, 16 bytes long.
 Data: <&#232; b &#242;           > E8 10 62 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F2126389C0, 16 bytes long.
 Data: <&#192; b &#242;           > C0 10 62 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F2126380B0, 16 bytes long.
 Data: <  b &#242;           > 98 10 62 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F212638FB0, 16 bytes long.
 Data: <p b &#242;           > 70 10 62 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F212638510, 16 bytes long.
 Data: <H b &#242;           > 48 10 62 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F212636330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{296} normal block at 0x000001F212638E70, 16 bytes long.
 Data: <  b &#242;           > 20 10 62 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F212621020, 320 bytes long.
 Data: <p&#142;c &#242;   0cc &#242;   > 70 8E 63 12 F2 01 00 00 30 63 63 12 F2 01 00 00 
{294} normal block at 0x000001F212638DD0, 16 bytes long.
 Data: < &#148;c &#242;           > 90 94 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F212638BF0, 16 bytes long.
 Data: <h&#148;c &#242;           > 68 94 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F212636510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{291} normal block at 0x000001F2126383D0, 16 bytes long.
 Data: <@&#148;c &#242;           > 40 94 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F212635D30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{289} normal block at 0x000001F212638D30, 16 bytes long.
 Data: < &#147;c &#242;           > 88 93 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F212638970, 16 bytes long.
 Data: <`&#147;c &#242;           > 60 93 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F212638BA0, 16 bytes long.
 Data: <8&#147;c &#242;           > 38 93 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F212638740, 16 bytes long.
 Data: < &#147;c &#242;           > 10 93 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F212638B50, 16 bytes long.
 Data: <&#232;&#146;c &#242;           > E8 92 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F2126381F0, 16 bytes long.
 Data: <&#192;&#146;c &#242;           > C0 92 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F212638D80, 16 bytes long.
 Data: <PZc &#242;           > 50 5A 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F212635A50, 40 bytes long.
 Data: <  c &#242;   &#208; &#213; &#242;   > 80 8D 63 12 F2 01 00 00 D0 0A D5 14 F2 01 00 00 
{280} normal block at 0x000001F212638880, 16 bytes long.
 Data: <&#160;&#146;c &#242;           > A0 92 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F212638060, 16 bytes long.
 Data: <x&#146;c &#242;           > 78 92 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F212636870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{277} normal block at 0x000001F212638CE0, 16 bytes long.
 Data: <P&#146;c &#242;           > 50 92 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F212639250, 992 bytes long.
 Data: <&#224;&#140;c &#242;   phc &#242;   > E0 8C 63 12 F2 01 00 00 70 68 63 12 F2 01 00 00 
{112} normal block at 0x000001F2126366F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{111} normal block at 0x000001F212629B10, 16 bytes long.
 Data: < Uc &#242;           > 10 55 63 12 F2 01 00 00 00 00 00 00 00 00 00 00 
{110} normal block at 0x000001F212635510, 40 bytes long.
 Data: < &#155;b &#242;   &#240;fc &#242;   > 10 9B 62 12 F2 01 00 00 F0 66 63 12 F2 01 00 00 
{89} normal block at 0x000001F21262A5B0, 16 bytes long.
 Data: < &#234;&#245;&#208;&#247;           > 80 EA F5 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001F212629A20, 16 bytes long.
 Data: <@&#233;&#245;&#208;&#247;           > 40 E9 F5 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001F21262A4C0, 16 bytes long.
 Data: <&#248;W&#242;&#208;&#247;           > F8 57 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001F212629930, 16 bytes long.
 Data: <&#216;W&#242;&#208;&#247;           > D8 57 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001F21262A470, 16 bytes long.
 Data: <P &#242;&#208;&#247;           > 50 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001F212629A70, 16 bytes long.
 Data: <0 &#242;&#208;&#247;           > 30 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001F21262A420, 16 bytes long.
 Data: <&#224; &#242;&#208;&#247;           > E0 02 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001F21262A2E0, 16 bytes long.
 Data: <  &#242;&#208;&#247;           > 10 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001F212629CA0, 16 bytes long.
 Data: <p &#242;&#208;&#247;           > 70 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001F21262A790, 16 bytes long.
 Data: < &#192;&#240;&#208;&#247;           > 18 C0 F0 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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