Task 38616309

Name HIF2A_2_A11_A07_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND3906_0
Workunit 31568246
Created 17 Apr 2026, 19:41:54 UTC
Sent 17 Apr 2026, 19:42:24 UTC
Report deadline 22 Apr 2026, 19:42:24 UTC
Received 17 Apr 2026, 21:49:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649660
Run time 2 hours 1 min 6 sec
CPU time 2 hours 1 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,671.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.71 MB
Peak swap size 7.91 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:53:49 (13248): wrapper (7.9.26016): starting
12:53:49 (13248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
12:53:50 (13248): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:53:50 (13248): 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\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
14:48:09 (13248): C:/Windows/system32/cmd.exe exited; CPU time 7266.343750
14:48:09 (13248): 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: 88947695 bytes.
Dumping objects ->
{3835261} normal block at 0x00000260813359E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x0000026081335C10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x00000260813356D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x0000026081335120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000026081335580, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x0000026082F21550, 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) : {3835173} normal block at 0x00000260813058A0, 8 bytes long.
 Data: <  &#199;&#130;`   > 00 00 C7 82 60 02 00 00 
{3833945} normal block at 0x00000260813054E0, 8 bytes long.
 Data: < &#165;/ `   > 80 A5 2F 81 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002608130F660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000260812F5BB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000026081311230, 16 bytes long.
 Data: <h+1 `           > 68 2B 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026081310DD0, 16 bytes long.
 Data: <@+1 `           > 40 2B 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002608130BBF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000026081310AB0, 16 bytes long.
 Data: < +1 `           > 18 2B 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026081310D80, 16 bytes long.
 Data: <&#240;*1 `           > F0 2A 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000260813110A0, 16 bytes long.
 Data: <&#200;*1 `           > C8 2A 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026081311050, 16 bytes long.
 Data: <&#160;*1 `           > A0 2A 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026081309F00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000026081310A10, 16 bytes long.
 Data: <H[/ `           > 48 5B 2F 81 60 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002608130B6B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000260813109C0, 16 bytes long.
 Data: < [/ `           > 20 5B 2F 81 60 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026081311000, 16 bytes long.
 Data: <&#248;Z/ `           > F8 5A 2F 81 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026081310A60, 16 bytes long.
 Data: <&#208;Z/ `           > D0 5A 2F 81 60 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026081310510, 16 bytes long.
 Data: <&#168;Z/ `           > A8 5A 2F 81 60 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026081311320, 16 bytes long.
 Data: < Z/ `           > 80 5A 2F 81 60 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026081310970, 16 bytes long.
 Data: <XZ/ `           > 58 5A 2F 81 60 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002608130C010, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x0000026081310C40, 16 bytes long.
 Data: <0Z/ `           > 30 5A 2F 81 60 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000260812F5A30, 320 bytes long.
 Data: <@ 1 `    &#192;0 `   > 40 0C 31 81 60 02 00 00 10 C0 30 81 60 02 00 00 
{268} normal block at 0x0000026081310560, 16 bytes long.
 Data: < *1 `           > 80 2A 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026081310FB0, 16 bytes long.
 Data: <X*1 `           > 58 2A 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002608130BD10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000026081311140, 16 bytes long.
 Data: <0*1 `           > 30 2A 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002608130BB30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000026081310D30, 16 bytes long.
 Data: <x)1 `           > 78 29 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026081310BF0, 16 bytes long.
 Data: <P)1 `           > 50 29 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026081310600, 16 bytes long.
 Data: <()1 `           > 28 29 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000260813108D0, 16 bytes long.
 Data: < )1 `           > 00 29 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026081310830, 16 bytes long.
 Data: <&#216;(1 `           > D8 28 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026081310F60, 16 bytes long.
 Data: <&#176;(1 `           > B0 28 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026081310EC0, 16 bytes long.
 Data: < &#162;0 `           > 80 A2 30 81 60 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002608130A280, 40 bytes long.
 Data: <&#192; 1 `   P &#242;&#130;`   > C0 0E 31 81 60 02 00 00 50 15 F2 82 60 02 00 00 
{254} normal block at 0x0000026081310BA0, 16 bytes long.
 Data: < (1 `           > 90 28 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000260813113C0, 16 bytes long.
 Data: <h(1 `           > 68 28 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002608130BE90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000026081310CE0, 16 bytes long.
 Data: <@(1 `           > 40 28 31 81 60 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000026081312840, 992 bytes long.
 Data: <&#224; 1 `    &#190;0 `   > E0 0C 31 81 60 02 00 00 90 BE 30 81 60 02 00 00 
{86} normal block at 0x000002608130BB90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000026081305F30, 16 bytes long.
 Data: < &#158;0 `           > 90 9E 30 81 60 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000026081309E90, 40 bytes long.
 Data: <0_0 `    &#187;0 `   > 30 5F 30 81 60 02 00 00 90 BB 30 81 60 02 00 00 
{63} normal block at 0x0000026081305300, 16 bytes long.
 Data: < &#234;&#198;&#150;&#247;           > 80 EA C6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026081305E90, 16 bytes long.
 Data: <@&#233;&#198;&#150;&#247;           > 40 E9 C6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026081305800, 16 bytes long.
 Data: <&#248;W&#195;&#150;&#247;           > F8 57 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026081305710, 16 bytes long.
 Data: <&#216;W&#195;&#150;&#247;           > D8 57 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026081305EE0, 16 bytes long.
 Data: <P &#195;&#150;&#247;           > 50 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026081305DA0, 16 bytes long.
 Data: <0 &#195;&#150;&#247;           > 30 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026081305C10, 16 bytes long.
 Data: <&#224; &#195;&#150;&#247;           > E0 02 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026081305350, 16 bytes long.
 Data: <  &#195;&#150;&#247;           > 10 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000260813053F0, 16 bytes long.
 Data: <p &#195;&#150;&#247;           > 70 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000026081305DF0, 16 bytes long.
 Data: < &#192;&#193;&#150;&#247;           > 18 C0 C1 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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