Task 38620086

Name HIF2A_2_A01_A11_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND4882_0
Workunit 31571356
Created 19 Apr 2026, 5:03:34 UTC
Sent 19 Apr 2026, 5:03:42 UTC
Report deadline 24 Apr 2026, 5:03:42 UTC
Received 19 Apr 2026, 6:58:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648980
Run time 1 hours 51 min 48 sec
CPU time 1 hours 48 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 115,556.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 494.24 MB
Peak swap size 6.83 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:06:54 (14444): wrapper (7.9.26016): starting
01:06:54 (14444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
01:06:55 (14444): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:06:55 (14444): 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 'D:\ProgramData\BOINC\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 'D:\ProgramData\BOINC\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
02:57:42 (14444): C:/Windows/system32/cmd.exe exited; CPU time 6527.750000
02:57:42 (14444): 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: 139808197 bytes.
Dumping objects ->
{3835578} normal block at 0x000001F4FF508F20, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000001F4FD795890, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001F4FD795820, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835545} normal block at 0x000001F4FD7957B0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x000001F4FD7956D0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835503} normal block at 0x000001F4FF516140, 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) : {3835490} normal block at 0x000001F4FD78E0A0, 8 bytes long.
 Data: <  5&#255;&#244;   > 00 00 35 FF F4 01 00 00 
{3833959} normal block at 0x000001F4FD78D830, 8 bytes long.
 Data: < VW&#255;&#244;   > 20 56 57 FF F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F4FD780DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F4FD782810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001F4FD796780, 16 bytes long.
 Data: <xty&#253;&#244;           > 78 74 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F4FD796460, 16 bytes long.
 Data: <Pty&#253;&#244;           > 50 74 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F4FD78FC50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001F4FD796820, 16 bytes long.
 Data: <(ty&#253;&#244;           > 28 74 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F4FD796F50, 16 bytes long.
 Data: < ty&#253;&#244;           > 00 74 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F4FD796730, 16 bytes long.
 Data: <&#216;sy&#253;&#244;           > D8 73 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F4FD796A50, 16 bytes long.
 Data: <&#176;sy&#253;&#244;           > B0 73 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F4FD795970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001F4FD796690, 16 bytes long.
 Data: <h y&#253;&#244;           > 68 19 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F4FD7904F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001F4FD796E60, 16 bytes long.
 Data: <@ y&#253;&#244;           > 40 19 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F4FD796A00, 16 bytes long.
 Data: <  y&#253;&#244;           > 18 19 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F4FD796E10, 16 bytes long.
 Data: <&#240; y&#253;&#244;           > F0 18 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F4FD796190, 16 bytes long.
 Data: <&#200; y&#253;&#244;           > C8 18 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F4FD796F00, 16 bytes long.
 Data: <&#160; y&#253;&#244;           > A0 18 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F4FD7968C0, 16 bytes long.
 Data: <x y&#253;&#244;           > 78 18 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F4FD790A90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001F4FD7962D0, 16 bytes long.
 Data: <P y&#253;&#244;           > 50 18 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F4FD791850, 320 bytes long.
 Data: <&#208;by&#253;&#244;     y&#253;&#244;   > D0 62 79 FD F4 01 00 00 90 0A 79 FD F4 01 00 00 
{275} normal block at 0x000001F4FD796D20, 16 bytes long.
 Data: < sy&#253;&#244;           > 90 73 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F4FD7965F0, 16 bytes long.
 Data: <hsy&#253;&#244;           > 68 73 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F4FD7900D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001F4FD7970E0, 16 bytes long.
 Data: <@sy&#253;&#244;           > 40 73 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F4FD78FB90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001F4FD796DC0, 16 bytes long.
 Data: < ry&#253;&#244;           > 88 72 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F4FD796370, 16 bytes long.
 Data: <`ry&#253;&#244;           > 60 72 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F4FD796B40, 16 bytes long.
 Data: <8ry&#253;&#244;           > 38 72 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F4FD796AF0, 16 bytes long.
 Data: < ry&#253;&#244;           > 10 72 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F4FD7967D0, 16 bytes long.
 Data: <&#232;qy&#253;&#244;           > E8 71 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F4FD797090, 16 bytes long.
 Data: <&#192;qy&#253;&#244;           > C0 71 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F4FD796EB0, 16 bytes long.
 Data: <PZy&#253;&#244;           > 50 5A 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F4FD795A50, 40 bytes long.
 Data: <&#176;ny&#253;&#244;   @aQ&#255;&#244;   > B0 6E 79 FD F4 01 00 00 40 61 51 FF F4 01 00 00 
{261} normal block at 0x000001F4FD796FF0, 16 bytes long.
 Data: <&#160;qy&#253;&#244;           > A0 71 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F4FD796410, 16 bytes long.
 Data: <xqy&#253;&#244;           > 78 71 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F4FD78FE90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001F4FD7966E0, 16 bytes long.
 Data: <Pqy&#253;&#244;           > 50 71 79 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F4FD797150, 992 bytes long.
 Data: <&#224;fy&#253;&#244;    &#254;x&#253;&#244;   > E0 66 79 FD F4 01 00 00 90 FE 78 FD F4 01 00 00 
{93} normal block at 0x000001F4FD790850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001F4FD78DA10, 16 bytes long.
 Data: <&#240;&#198;w&#253;&#244;           > F0 C6 77 FD F4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F4FD77C6F0, 40 bytes long.
 Data: < &#218;x&#253;&#244;   P y&#253;&#244;   > 10 DA 78 FD F4 01 00 00 50 08 79 FD F4 01 00 00 
{70} normal block at 0x000001F4FD78D8D0, 16 bytes long.
 Data: < &#234;&#176;&#148;&#246;           > 80 EA B0 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F4FD78DF10, 16 bytes long.
 Data: <@&#233;&#176;&#148;&#246;           > 40 E9 B0 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F4FD78E6E0, 16 bytes long.
 Data: <&#248;W&#173;&#148;&#246;           > F8 57 AD 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F4FD78DEC0, 16 bytes long.
 Data: <&#216;W&#173;&#148;&#246;           > D8 57 AD 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F4FD78E140, 16 bytes long.
 Data: <P &#173;&#148;&#246;           > 50 04 AD 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F4FD78DE20, 16 bytes long.
 Data: <0 &#173;&#148;&#246;           > 30 04 AD 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F4FD78DD80, 16 bytes long.
 Data: <&#224; &#173;&#148;&#246;           > E0 02 AD 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F4FD78E230, 16 bytes long.
 Data: <  &#173;&#148;&#246;           > 10 04 AD 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F4FD78DD30, 16 bytes long.
 Data: <p &#173;&#148;&#246;           > 70 04 AD 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F4FD78DBF0, 16 bytes long.
 Data: < &#192;&#171;&#148;&#246;           > 18 C0 AB 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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