Task 38621824

Name HIF2A_2_A41_A31_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND0285_0
Workunit 31572669
Created 20 Apr 2026, 11:37:01 UTC
Sent 20 Apr 2026, 11:37:06 UTC
Report deadline 25 Apr 2026, 11:37:06 UTC
Received 21 Apr 2026, 4:21:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 635638
Run time 5 hours 55 min 3 sec
CPU time 5 hours 39 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,383.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.40 MB
Peak swap size 9.85 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:51:57 (40764): wrapper (7.9.26016): starting
22:51:57 (40764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A31_0.pdb
QB_A41_A31_0.xml
QB_A41_A31.inpcrd
QB_A41_A31_input.yaml
QB_A41_A31.pdb
QB_A41_A31.prmtop
QB_A41_A31_sys.xml
run.bat
run.sh
22:51:58 (40764): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:51:58 (40764): 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\5\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\5\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835635} normal block at 0x000002322D63D5D0, 8 bytes long.
 Data: <  a-2   > 00 00 61 2D 32 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3834080} normal block at 0x000002322D62D910, 1080 bytes long.
 Data: <                > CC 84 00 00 CD CD CD CD C0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002322D6313A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
23:28:05 (9936): wrapper (7.9.26016): starting
23:28:05 (9936): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#215;&#211;&#196;&#191;&#194;&#188;&#187;&#242;&#206;&#196;&#188;&#254; C:\ProgramData\BOINC\slots\5\tmp &#210;&#209;&#190;&#173;&#180;&#230;&#212;&#218;&#161;&#163;
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
05:20:53 (9936): C:/Windows/system32/cmd.exe exited; CPU time 20356.765625
05:20:53 (9936): 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: 394691824 bytes.
Dumping objects ->
{3850406} normal block at 0x000002805DA47AC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850395} normal block at 0x000002805DA47C80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850384} normal block at 0x000002805DA474A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850373} normal block at 0x000002805DA47040, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850362} normal block at 0x000002805DA47660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850331} normal block at 0x000002805D96DA50, 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) : {3850318} normal block at 0x000002805B9ED440, 8 bytes long.
 Data: <   [    > 00 00 95 5B 80 02 00 00 
{3848764} normal block at 0x000002805B9EE200, 8 bytes long.
 Data: <   [    > 10 D9 9D 5B 80 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002805B9E13A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002805B9E2630, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000002805B9F57D0, 16 bytes long.
 Data: <xi [            > 78 69 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002805B9F5D20, 16 bytes long.
 Data: <Pi [            > 50 69 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002805B9F02F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000002805B9F6090, 16 bytes long.
 Data: <(i [            > 28 69 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002805B9F6590, 16 bytes long.
 Data: < i [            > 00 69 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002805B9F6540, 16 bytes long.
 Data: < h [            > D8 68 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002805B9F64F0, 16 bytes long.
 Data: < h [            > B0 68 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002805B9F3DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000002805B9F5780, 16 bytes long.
 Data: <   [            > A8 B6 9D 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002805B9EFE10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000002805B9F5FF0, 16 bytes long.
 Data: <   [            > 80 B6 9D 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002805B9F6040, 16 bytes long.
 Data: <X  [            > 58 B6 9D 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002805B9F63B0, 16 bytes long.
 Data: <0  [            > 30 B6 9D 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002805B9F5FA0, 16 bytes long.
 Data: <   [            > 08 B6 9D 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002805B9F5690, 16 bytes long.
 Data: <   [            > E0 B5 9D 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002805B9F5AA0, 16 bytes long.
 Data: <   [            > B8 B5 9D 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002805B9EFB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000002805B9F59B0, 16 bytes long.
 Data: <   [            > 90 B5 9D 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002805B9DB590, 320 bytes long.
 Data: < Y [    p  [    > B0 59 9F 5B 80 02 00 00 70 FB 9E 5B 80 02 00 00 
{282} normal block at 0x000002805B9F5F50, 16 bytes long.
 Data: < h [            > 90 68 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002805B9F5B90, 16 bytes long.
 Data: <hh [            > 68 68 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002805B9EFD50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000002805B9F5AF0, 16 bytes long.
 Data: <@h [            > 40 68 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002805B9F0530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000002805B9F64A0, 16 bytes long.
 Data: < g [            > 88 67 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002805B9F6270, 16 bytes long.
 Data: <`g [            > 60 67 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002805B9F6220, 16 bytes long.
 Data: <8g [            > 38 67 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002805B9F5CD0, 16 bytes long.
 Data: < g [            > 10 67 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002805B9F6310, 16 bytes long.
 Data: < f [            > E8 66 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002805B9F6180, 16 bytes long.
 Data: < f [            > C0 66 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002805B9F5DC0, 16 bytes long.
 Data: <@: [            > 40 3A 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002805B9F3A40, 40 bytes long.
 Data: < ] [    P  ]    > C0 5D 9F 5B 80 02 00 00 50 DA 96 5D 80 02 00 00 
{268} normal block at 0x000002805B9F65E0, 16 bytes long.
 Data: < f [            > A0 66 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002805B9F6450, 16 bytes long.
 Data: <xf [            > 78 66 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002805B9F0350, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000002805B9F5730, 16 bytes long.
 Data: <Pf [            > 50 66 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002805B9F6650, 992 bytes long.
 Data: <0W [    P  [    > 30 57 9F 5B 80 02 00 00 50 03 9F 5B 80 02 00 00 
{100} normal block at 0x000002805B9EFAB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000002805B9ED990, 16 bytes long.
 Data: < ; [            > 90 3B 9F 5B 80 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000002805B9F3B90, 40 bytes long.
 Data: <   [       [    > 90 D9 9E 5B 80 02 00 00 B0 FA 9E 5B 80 02 00 00 
{75} normal block at 0x000002805B9ED5D0, 16 bytes long.
 Data: <                > 80 EA C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002805B9EE020, 16 bytes long.
 Data: <@               > 40 E9 C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002805B9ED3A0, 16 bytes long.
 Data: < W              > F8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002805B9EDB20, 16 bytes long.
 Data: < W              > D8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002805B9EDAD0, 16 bytes long.
 Data: <P               > 50 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002805B9EDF30, 16 bytes long.
 Data: <0               > 30 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002805B9EE2A0, 16 bytes long.
 Data: <                > E0 02 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002805B9EDD50, 16 bytes long.
 Data: <                > 10 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002805B9EE070, 16 bytes long.
 Data: <p               > 70 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002805B9EDA30, 16 bytes long.
 Data: <                > 18 C0 BD D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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