Task 38614472

Name HIF2A_2_A17_A25_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND1085_0
Workunit 31566836
Created 17 Apr 2026, 13:38:01 UTC
Sent 17 Apr 2026, 13:38:08 UTC
Report deadline 22 Apr 2026, 13:38:08 UTC
Received 19 Apr 2026, 0:00:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 635638
Run time 5 hours 21 min 6 sec
CPU time 4 hours 54 min 7 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 476.04 MB
Peak swap size 9.84 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:26:29 (4456): wrapper (7.9.26016): starting
18:26:29 (4456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A25_0.pdb
QB_A17_A25_0.xml
QB_A17_A25.inpcrd
QB_A17_A25_input.yaml
QB_A17_A25.pdb
QB_A17_A25.prmtop
QB_A17_A25_sys.xml
run.bat
run.sh
18:26:31 (4456): Library/usr/bin/tar.exe exited; CPU time 0.031250
18:26:31 (4456): 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 0x000002C68DBEE250, 8 bytes long.
 Data: <        > 00 00 B6 8D C6 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3834080} normal block at 0x000002C68DBDD910, 1080 bytes long.
 Data: < &      <       > D0 26 00 00 CD CD CD CD 3C 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002C68DBE1260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:40:48 (37832): wrapper (7.9.26016): starting
19:40:48 (37832): 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
00:59:52 (37832): C:/Windows/system32/cmd.exe exited; CPU time 17647.640625
00:59:52 (37832): 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: 333452752 bytes.
Dumping objects ->
{3850406} normal block at 0x00000252BECB7B30, 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 0x00000252BECB73C0, 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 0x00000252BECB79E0, 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 0x00000252BECB7890, 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 0x00000252BECB7350, 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 0x00000252BEBDD7D0, 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 0x00000252BCAAD3F0, 8 bytes long.
 Data: <  f R   > 00 00 66 BE 52 02 00 00 
{3848764} normal block at 0x00000252BCAAD530, 8 bytes long.
 Data: <    R   > 10 D9 A9 BC 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000252BCAA0C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000252BCAA2360, 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 0x00000252BCAB59B0, 16 bytes long.
 Data: <xi  R           > 78 69 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000252BCAB6590, 16 bytes long.
 Data: <Pi  R           > 50 69 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000252BCAB0530, 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 0x00000252BCAB5D20, 16 bytes long.
 Data: <(i  R           > 28 69 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000252BCAB5C80, 16 bytes long.
 Data: < i  R           > 00 69 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000252BCAB6310, 16 bytes long.
 Data: < h  R           > D8 68 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000252BCAB5AF0, 16 bytes long.
 Data: < h  R           > B0 68 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000252BCAB3C70, 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 0x00000252BCAB5A50, 16 bytes long.
 Data: <    R           > A8 B6 A9 BC 52 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000252BCAAF990, 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 0x00000252BCAB6400, 16 bytes long.
 Data: <    R           > 80 B6 A9 BC 52 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000252BCAB60E0, 16 bytes long.
 Data: <X   R           > 58 B6 A9 BC 52 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000252BCAB5BE0, 16 bytes long.
 Data: <0   R           > 30 B6 A9 BC 52 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000252BCAB6540, 16 bytes long.
 Data: <    R           > 08 B6 A9 BC 52 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000252BCAB5E10, 16 bytes long.
 Data: <    R           > E0 B5 A9 BC 52 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000252BCAB6040, 16 bytes long.
 Data: <    R           > B8 B5 A9 BC 52 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000252BCAAFDB0, 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 0x00000252BCAB5820, 16 bytes long.
 Data: <    R           > 90 B5 A9 BC 52 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000252BCA9B590, 320 bytes long.
 Data: < X  R       R   > 20 58 AB BC 52 02 00 00 B0 FD AA BC 52 02 00 00 
{282} normal block at 0x00000252BCAB5F00, 16 bytes long.
 Data: < h  R           > 90 68 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000252BCAB5B40, 16 bytes long.
 Data: <hh  R           > 68 68 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000252BCAAF930, 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 0x00000252BCAB6090, 16 bytes long.
 Data: <@h  R           > 40 68 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000252BCAB0230, 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 0x00000252BCAB5EB0, 16 bytes long.
 Data: < g  R           > 88 67 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000252BCAB6180, 16 bytes long.
 Data: <`g  R           > 60 67 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000252BCAB57D0, 16 bytes long.
 Data: <8g  R           > 38 67 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000252BCAB6270, 16 bytes long.
 Data: < g  R           > 10 67 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000252BCAB5960, 16 bytes long.
 Data: < f  R           > E8 66 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000252BCAB64F0, 16 bytes long.
 Data: < f  R           > C0 66 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000252BCAB61D0, 16 bytes long.
 Data: <@:  R           > 40 3A AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000252BCAB3A40, 40 bytes long.
 Data: < a  R       R   > D0 61 AB BC 52 02 00 00 D0 D7 BD BE 52 02 00 00 
{268} normal block at 0x00000252BCAB62C0, 16 bytes long.
 Data: < f  R           > A0 66 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000252BCAB5690, 16 bytes long.
 Data: <xf  R           > 78 66 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000252BCAAF870, 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 0x00000252BCAB5A00, 16 bytes long.
 Data: <Pf  R           > 50 66 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000252BCAB6650, 992 bytes long.
 Data: < Z  R   p   R   > 00 5A AB BC 52 02 00 00 70 F8 AA BC 52 02 00 00 
{100} normal block at 0x00000252BCAAF9F0, 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 0x00000252BCAADE40, 16 bytes long.
 Data: <`@  R           > 60 40 AB BC 52 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000252BCAB4060, 40 bytes long.
 Data: <@   R       R   > 40 DE AA BC 52 02 00 00 F0 F9 AA BC 52 02 00 00 
{75} normal block at 0x00000252BCAAE1B0, 16 bytes long.
 Data: <                > 80 EA C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000252BCAADB70, 16 bytes long.
 Data: <@               > 40 E9 C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000252BCAAE160, 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 0x00000252BCAADCB0, 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 0x00000252BCAAD5D0, 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 0x00000252BCAAD490, 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 0x00000252BCAAD4E0, 16 bytes long.
 Data: <                > E0 02 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000252BCAAE250, 16 bytes long.
 Data: <                > 10 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000252BCAADD50, 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 0x00000252BCAAE2A0, 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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