Task 38582732

Name HIF2A_A24_A13_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND5352_0
Workunit 31546997
Created 13 Dec 2025, 10:40:30 UTC
Sent 13 Dec 2025, 10:40:34 UTC
Report deadline 18 Dec 2025, 10:40:34 UTC
Received 13 Dec 2025, 21:03:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621293
Run time 10 hours 21 min 46 sec
CPU time 9 hours 1 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,333.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 448.35 MB
Peak swap size 3.45 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:43:45 (5096): wrapper (7.9.26016): starting
11:43:45 (5096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A13_0.pdb
QB_A24_A13_0.xml
QB_A24_A13_equil.pdb
QB_A24_A13.inpcrd
QB_A24_A13_input.yaml
QB_A24_A13_mdlambda.pdb
QB_A24_A13_min.pdb
QB_A24_A13_npt.pdb
QB_A24_A13.pdb
QB_A24_A13.prmtop
QB_A24_A13_sys.xml
QB_A24_A13_therm.pdb
run.bat
run.sh
11:43:49 (5096): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:43:49 (5096): 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\2\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\2\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
22:02:39 (5096): C:/Windows/system32/cmd.exe exited; CPU time 32516.265625
22:02:39 (5096): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 482573135 bytes.
Dumping objects ->
{3835439} normal block at 0x0000023854428550, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835428} normal block at 0x0000023854428A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x0000023854428710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835406} normal block at 0x0000023854429270, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835395} normal block at 0x0000023854428FD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835364} normal block at 0x0000023855F7F6F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x0000023855FE0410, 102 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) : {3835350} normal block at 0x00000238543F92A0, 8 bytes long.
 Data: <  ;T8   > 00 00 3B 54 38 02 00 00 
{3834629} normal block at 0x0000023855FE02B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000238543F9200, 8 bytes long.
 Data: <`&#233;MT8   > 60 E9 4D 54 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000238544040E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000238543FF240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000023854405760, 16 bytes long.
 Data: < c@T8           > 18 63 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023854405120, 16 bytes long.
 Data: <&#240;b@T8           > F0 62 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000238544004F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000023854405710, 16 bytes long.
 Data: <&#200;b@T8           > C8 62 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000238544050D0, 16 bytes long.
 Data: <&#160;b@T8           > A0 62 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023854405670, 16 bytes long.
 Data: <xb@T8           > 78 62 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023854405080, 16 bytes long.
 Data: <Pb@T8           > 50 62 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000238543FE580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000238544055D0, 16 bytes long.
 Data: <&#216;&#241;?T8           > D8 F1 3F 54 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000238543FFD70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000023854405030, 16 bytes long.
 Data: <&#176;&#241;?T8           > B0 F1 3F 54 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023854405EE0, 16 bytes long.
 Data: < &#241;?T8           > 88 F1 3F 54 38 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023854405800, 16 bytes long.
 Data: <`&#241;?T8           > 60 F1 3F 54 38 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023854405CB0, 16 bytes long.
 Data: <8&#241;?T8           > 38 F1 3F 54 38 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023854405C60, 16 bytes long.
 Data: < &#241;?T8           > 10 F1 3F 54 38 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023854405580, 16 bytes long.
 Data: <&#232;&#240;?T8           > E8 F0 3F 54 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000238543FFFB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000023854405530, 16 bytes long.
 Data: <&#192;&#240;?T8           > C0 F0 3F 54 38 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000238543FF0C0, 320 bytes long.
 Data: <0U@T8   &#176;&#255;?T8   > 30 55 40 54 38 02 00 00 B0 FF 3F 54 38 02 00 00 
{270} normal block at 0x00000238544054E0, 16 bytes long.
 Data: <0b@T8           > 30 62 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023854405E90, 16 bytes long.
 Data: < b@T8           > 08 62 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000238543FF950, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000023854405850, 16 bytes long.
 Data: <&#224;a@T8           > E0 61 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000238543FFDD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000023854405490, 16 bytes long.
 Data: <(a@T8           > 28 61 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000238544051C0, 16 bytes long.
 Data: < a@T8           > 00 61 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023854405F80, 16 bytes long.
 Data: <&#216;`@T8           > D8 60 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023854405440, 16 bytes long.
 Data: <&#176;`@T8           > B0 60 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000238544053F0, 16 bytes long.
 Data: < `@T8           > 88 60 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023854405E40, 16 bytes long.
 Data: <``@T8           > 60 60 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023854405A30, 16 bytes long.
 Data: <&#208;&#223;?T8           > D0 DF 3F 54 38 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000238543FDFD0, 40 bytes long.
 Data: <0Z@T8   &#240;&#246;&#247;U8   > 30 5A 40 54 38 02 00 00 F0 F6 F7 55 38 02 00 00 
{256} normal block at 0x0000023854405620, 16 bytes long.
 Data: <@`@T8           > 40 60 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023854405990, 16 bytes long.
 Data: < `@T8           > 18 60 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000238543FF890, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000238544056C0, 16 bytes long.
 Data: <&#240;_@T8           > F0 5F 40 54 38 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000023854405FF0, 992 bytes long.
 Data: <&#192;V@T8    &#248;?T8   > C0 56 40 54 38 02 00 00 90 F8 3F 54 38 02 00 00 
{88} normal block at 0x00000238543FF8F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000238543F9ED0, 16 bytes long.
 Data: < &#229;?T8           > 10 E5 3F 54 38 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000238543FE510, 40 bytes long.
 Data: <&#208;&#158;?T8   &#240;&#248;?T8   > D0 9E 3F 54 38 02 00 00 F0 F8 3F 54 38 02 00 00 
{65} normal block at 0x00000238543F9930, 16 bytes long.
 Data: < &#234;&#255;&#234;&#247;           > 80 EA FF EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000238543F98E0, 16 bytes long.
 Data: <@&#233;&#255;&#234;&#247;           > 40 E9 FF EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000238543F9D90, 16 bytes long.
 Data: <&#248;W&#252;&#234;&#247;           > F8 57 FC EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000238543F9E30, 16 bytes long.
 Data: <&#216;W&#252;&#234;&#247;           > D8 57 FC EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000238543F93E0, 16 bytes long.
 Data: <P &#252;&#234;&#247;           > 50 04 FC EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000238543F9B10, 16 bytes long.
 Data: <0 &#252;&#234;&#247;           > 30 04 FC EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000238543F9A70, 16 bytes long.
 Data: <&#224; &#252;&#234;&#247;           > E0 02 FC EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000238543F9660, 16 bytes long.
 Data: <  &#252;&#234;&#247;           > 10 04 FC EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000238543F9D40, 16 bytes long.
 Data: <p &#252;&#234;&#247;           > 70 04 FC EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000238543F9CA0, 16 bytes long.
 Data: < &#192;&#250;&#234;&#247;           > 18 C0 FA EA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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