Task 38624224

Name HIF2A_2_A41_A31_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND5920_0
Workunit 31574683
Created 22 Apr 2026, 16:38:55 UTC
Sent 22 Apr 2026, 16:38:58 UTC
Report deadline 27 Apr 2026, 16:38:58 UTC
Received 22 Apr 2026, 18:56:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 2 hours 3 min 33 sec
CPU time 2 hours 3 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 446.48 MB
Peak swap size 6.55 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:53:12 (27692): wrapper (7.9.26016): starting
18:53:12 (27692): 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
18:53:13 (27692): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:53:13 (27692): 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\4\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\4\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
20:55:47 (27692): C:/Windows/system32/cmd.exe exited; CPU time 7413.750000
20:55:47 (27692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 135182063 bytes.
Dumping objects ->
{3835260} normal block at 0x00000205D2D665E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x00000205D2D66810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000205D2D67140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x00000205D2D667A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x00000205D2D666C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x00000205D48ABDC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x00000205D4884190, 141 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) : {3835171} normal block at 0x00000205D2D379D0, 8 bytes long.
 Data: <  &#209;&#210;    > 00 00 D1 D2 05 02 00 00 
{3834557} normal block at 0x00000205D4883E50, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000205D2D37480, 8 bytes long.
 Data: < &#148;&#155;&#212;    > 90 94 9B D4 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000205D2D41AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000205D2D261B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000205D2D42DF0, 16 bytes long.
 Data: <XB&#212;&#210;            > 58 42 D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000205D2D42FD0, 16 bytes long.
 Data: <0B&#212;&#210;            > 30 42 D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000205D2D3C720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000205D2D42CB0, 16 bytes long.
 Data: < B&#212;&#210;            > 08 42 D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000205D2D43AC0, 16 bytes long.
 Data: <&#224;A&#212;&#210;            > E0 41 D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000205D2D43A70, 16 bytes long.
 Data: <&#184;A&#212;&#210;            > B8 41 D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000205D2D433E0, 16 bytes long.
 Data: < A&#212;&#210;            > 90 41 D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000205D2D3DAA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000205D2D43390, 16 bytes long.
 Data: <Ha&#210;&#210;            > 48 61 D2 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000205D2D3C540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000205D2D439D0, 16 bytes long.
 Data: < a&#210;&#210;            > 20 61 D2 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000205D2D43340, 16 bytes long.
 Data: <&#248;`&#210;&#210;            > F8 60 D2 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000205D2D43980, 16 bytes long.
 Data: <&#208;`&#210;&#210;            > D0 60 D2 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000205D2D431B0, 16 bytes long.
 Data: <&#168;`&#210;&#210;            > A8 60 D2 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000205D2D42F30, 16 bytes long.
 Data: < `&#210;&#210;            > 80 60 D2 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000205D2D43840, 16 bytes long.
 Data: <X`&#210;&#210;            > 58 60 D2 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000205D2D3BF40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000205D2D437F0, 16 bytes long.
 Data: <0`&#210;&#210;            > 30 60 D2 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000205D2D26030, 320 bytes long.
 Data: <&#240;7&#212;&#210;    @&#191;&#211;&#210;    > F0 37 D4 D2 05 02 00 00 40 BF D3 D2 05 02 00 00 
{274} normal block at 0x00000205D2D42C10, 16 bytes long.
 Data: <pA&#212;&#210;            > 70 41 D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000205D2D432F0, 16 bytes long.
 Data: <HA&#212;&#210;            > 48 41 D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000205D2D3C360, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000205D2D432A0, 16 bytes long.
 Data: < A&#212;&#210;            > 20 41 D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000205D2D3C120, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000205D2D42DA0, 16 bytes long.
 Data: <h@&#212;&#210;            > 68 40 D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000205D2D437A0, 16 bytes long.
 Data: <@@&#212;&#210;            > 40 40 D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000205D2D43750, 16 bytes long.
 Data: < @&#212;&#210;            > 18 40 D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000205D2D43700, 16 bytes long.
 Data: <&#240;?&#212;&#210;            > F0 3F D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000205D2D436B0, 16 bytes long.
 Data: <&#200;?&#212;&#210;            > C8 3F D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000205D2D43660, 16 bytes long.
 Data: <&#160;?&#212;&#210;            > A0 3F D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000205D2D43930, 16 bytes long.
 Data: <&#224;&#223;&#211;&#210;            > E0 DF D3 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000205D2D3DFE0, 40 bytes long.
 Data: <09&#212;&#210;    &#192;&#189;&#138;&#212;    > 30 39 D4 D2 05 02 00 00 C0 BD 8A D4 05 02 00 00 
{260} normal block at 0x00000205D2D43A20, 16 bytes long.
 Data: < ?&#212;&#210;            > 80 3F D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000205D2D43610, 16 bytes long.
 Data: <X?&#212;&#210;            > 58 3F D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000205D2D3BD60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000205D2D43570, 16 bytes long.
 Data: <0?&#212;&#210;            > 30 3F D4 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000205D2D43F30, 992 bytes long.
 Data: <p5&#212;&#210;    `&#189;&#211;&#210;    > 70 35 D4 D2 05 02 00 00 60 BD D3 D2 05 02 00 00 
{92} normal block at 0x00000205D2D3BB80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000205D2D37980, 16 bytes long.
 Data: <0&#218;&#211;&#210;            > 30 DA D3 D2 05 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000205D2D3DA30, 40 bytes long.
 Data: < y&#211;&#210;     &#187;&#211;&#210;    > 80 79 D3 D2 05 02 00 00 80 BB D3 D2 05 02 00 00 
{69} normal block at 0x00000205D2D36F80, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000205D2D37200, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000205D2D36BC0, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000205D2D37610, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000205D2D36F30, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000205D2D36EE0, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000205D2D36DF0, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000205D2D36C10, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000205D2D36E90, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000205D2D37890, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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