Task 38624445

Name HIF2A_2_A02_A17_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND8106_0
Workunit 31574826
Created 23 Apr 2026, 0:12:45 UTC
Sent 23 Apr 2026, 0:12:49 UTC
Report deadline 28 Apr 2026, 0:12:49 UTC
Received 23 Apr 2026, 8:25:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636749
Run time 8 hours 10 min 50 sec
CPU time 7 hours 26 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,947.13 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 451.95 MB
Peak swap size 12.70 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:14:54 (61932): wrapper (7.9.26016): starting
20:14:54 (61932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A17_0.pdb
QB_A02_A17_0.xml
QB_A02_A17.inpcrd
QB_A02_A17_input.yaml
QB_A02_A17.pdb
QB_A02_A17.prmtop
QB_A02_A17_sys.xml
run.bat
run.sh
20:15:00 (61932): Library/usr/bin/tar.exe exited; CPU time 0.093750
20:15:00 (61932): 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\33\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\33\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
04:24:06 (61932): C:/Windows/system32/cmd.exe exited; CPU time 26760.765625
04:24:06 (61932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 bytes in 8 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: 629393019 bytes.
Dumping objects ->
{3835230} normal block at 0x000002015BD2C970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x0000020159FC4CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000020159FC4BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x0000020159FC4D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000020159FC4AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000002015BD7B010, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000002015BDD48C0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835141} normal block at 0x0000020159FBD540, 8 bytes long.
 Data: <  GZ    > 00 00 47 5A 01 02 00 00 
{3834544} normal block at 0x000002015BDD47E0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000020159FBD4F0, 8 bytes long.
 Data: <&#160;&#214;&#250;Y    > A0 D6 FA 59 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020159FB0E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020159FB1980, 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 0x0000020159FC5430, 16 bytes long.
 Data: <&#200;f&#252;Y            > C8 66 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020159FC53E0, 16 bytes long.
 Data: <&#160;f&#252;Y            > A0 66 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020159FC0D90, 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 0x0000020159FC5CA0, 16 bytes long.
 Data: <xf&#252;Y            > 78 66 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020159FC5AC0, 16 bytes long.
 Data: <Pf&#252;Y            > 50 66 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020159FC5F20, 16 bytes long.
 Data: <(f&#252;Y            > 28 66 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020159FC6240, 16 bytes long.
 Data: < f&#252;Y            > 00 66 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020159FC4ED0, 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 0x0000020159FC5890, 16 bytes long.
 Data: <  &#251;Y            > 18 07 FB 59 01 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020159FC0AF0, 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 0x0000020159FC5D90, 16 bytes long.
 Data: <&#240; &#251;Y            > F0 06 FB 59 01 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020159FC5700, 16 bytes long.
 Data: <&#200; &#251;Y            > C8 06 FB 59 01 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020159FC6150, 16 bytes long.
 Data: <&#160; &#251;Y            > A0 06 FB 59 01 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020159FC5840, 16 bytes long.
 Data: <x &#251;Y            > 78 06 FB 59 01 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020159FC5FC0, 16 bytes long.
 Data: <P &#251;Y            > 50 06 FB 59 01 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020159FC6330, 16 bytes long.
 Data: <( &#251;Y            > 28 06 FB 59 01 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020159FC1510, 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 0x0000020159FC5750, 16 bytes long.
 Data: <  &#251;Y            > 00 06 FB 59 01 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020159FB0600, 320 bytes long.
 Data: <PW&#252;Y      &#252;Y    > 50 57 FC 59 01 02 00 00 10 15 FC 59 01 02 00 00 
{275} normal block at 0x0000020159FC5ED0, 16 bytes long.
 Data: <&#224;e&#252;Y            > E0 65 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020159FC58E0, 16 bytes long.
 Data: <&#184;e&#252;Y            > B8 65 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020159FC1390, 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 0x0000020159FC5E80, 16 bytes long.
 Data: < e&#252;Y            > 90 65 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020159FC1150, 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 0x0000020159FC5A70, 16 bytes long.
 Data: <&#216;d&#252;Y            > D8 64 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020159FC62E0, 16 bytes long.
 Data: <&#176;d&#252;Y            > B0 64 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020159FC5D40, 16 bytes long.
 Data: < d&#252;Y            > 88 64 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020159FC5C50, 16 bytes long.
 Data: <`d&#252;Y            > 60 64 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020159FC59D0, 16 bytes long.
 Data: <8d&#252;Y            > 38 64 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020159FC5660, 16 bytes long.
 Data: < d&#252;Y            > 10 64 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020159FC6060, 16 bytes long.
 Data: <PK&#252;Y            > 50 4B FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020159FC4B50, 40 bytes long.
 Data: <``&#252;Y     &#176;&#215;[    > 60 60 FC 59 01 02 00 00 10 B0 D7 5B 01 02 00 00 
{261} normal block at 0x0000020159FC5CF0, 16 bytes long.
 Data: <&#240;c&#252;Y            > F0 63 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020159FC5E30, 16 bytes long.
 Data: <&#200;c&#252;Y            > C8 63 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020159FC17B0, 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 0x0000020159FC5F70, 16 bytes long.
 Data: <&#160;c&#252;Y            > A0 63 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020159FC63A0, 992 bytes long.
 Data: <p_&#252;Y    &#176; &#252;Y    > 70 5F FC 59 01 02 00 00 B0 17 FC 59 01 02 00 00 
{93} normal block at 0x0000020159FC0A90, 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 0x0000020159FBD6D0, 16 bytes long.
 Data: <&#160; &#252;Y            > A0 07 FC 59 01 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020159FC07A0, 40 bytes long.
 Data: <&#208;&#214;&#251;Y      &#252;Y    > D0 D6 FB 59 01 02 00 00 90 0A FC 59 01 02 00 00 
{70} normal block at 0x0000020159FBD4A0, 16 bytes long.
 Data: < &#234;&#164;&#138;&#246;           > 80 EA A4 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020159FBD180, 16 bytes long.
 Data: <@&#233;&#164;&#138;&#246;           > 40 E9 A4 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020159FBD450, 16 bytes long.
 Data: <&#248;W&#161;&#138;&#246;           > F8 57 A1 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020159FBD400, 16 bytes long.
 Data: <&#216;W&#161;&#138;&#246;           > D8 57 A1 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020159FBDF90, 16 bytes long.
 Data: <P &#161;&#138;&#246;           > 50 04 A1 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020159FBD8B0, 16 bytes long.
 Data: <0 &#161;&#138;&#246;           > 30 04 A1 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020159FBD3B0, 16 bytes long.
 Data: <&#224; &#161;&#138;&#246;           > E0 02 A1 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020159FBDF40, 16 bytes long.
 Data: <  &#161;&#138;&#246;           > 10 04 A1 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020159FBD7C0, 16 bytes long.
 Data: <p &#161;&#138;&#246;           > 70 04 A1 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020159FBD680, 16 bytes long.
 Data: < &#192;&#159;&#138;&#246;           > 18 C0 9F 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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