Task 38584915

Name HIF2A_A24_A11_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4539_0
Workunit 31548397
Created 18 Dec 2025, 7:13:16 UTC
Sent 18 Dec 2025, 7:13:20 UTC
Report deadline 23 Dec 2025, 7:13:20 UTC
Received 18 Dec 2025, 11:43:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 405106
Run time 3 hours 51 min 5 sec
CPU time 3 hours 39 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,958.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 418.18 MB
Peak swap size 1.94 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:45:54 (10944): wrapper (7.9.26016): starting
08:45:54 (10944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11_equil.pdb
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11_mdlambda.pdb
QB_A24_A11_min.pdb
QB_A24_A11_npt.pdb
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
QB_A24_A11_therm.pdb
run.bat
run.sh
08:46:11 (10944): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:46:11 (10944): 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\0\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\0\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
12:42:55 (10944): C:/Windows/system32/cmd.exe exited; CPU time 13163.531250
12:42:55 (10944): 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: 175362973 bytes.
Dumping objects ->
{3835190} normal block at 0x000001B88EA115D0, 48 bytes long.
 Data: <PATH=c:\ProgramD> 50 41 54 48 3D 63 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001B88EA10D10, 48 bytes long.
 Data: <HOME=c:\ProgramD> 48 4F 4D 45 3D 63 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000001B88EA10920, 48 bytes long.
 Data: <TMP=c:\ProgramDa> 54 4D 50 3D 63 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x000001B88EA10F40, 48 bytes long.
 Data: <TEMP=c:\ProgramD> 54 45 4D 50 3D 63 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001B88EA10AE0, 48 bytes long.
 Data: <TMPDIR=c:\Progra> 54 4D 50 44 49 52 3D 63 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x000001B88EB06D20, 64 bytes long.
 Data: <PATH=c:\ProgramD> 50 41 54 48 3D 63 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835102} normal block at 0x000001B88CE86DE0, 8 bytes long.
 Data: <  &#133;&#142;&#184;   > 00 00 85 8E B8 01 00 00 
{3833949} normal block at 0x000001B88CE86D90, 8 bytes long.
 Data: < 9&#182;&#142;&#184;   > 80 39 B6 8E B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001B88CE908D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B88CE75E00, 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 0x000001B88CE91A00, 16 bytes long.
 Data: <&#216;=&#233;&#140;&#184;           > D8 3D E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B88CE92360, 16 bytes long.
 Data: <&#176;=&#233;&#140;&#184;           > B0 3D E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B88CE8D5F0, 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 0x000001B88CE92270, 16 bytes long.
 Data: < =&#233;&#140;&#184;           > 88 3D E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B88CE917D0, 16 bytes long.
 Data: <`=&#233;&#140;&#184;           > 60 3D E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B88CE920E0, 16 bytes long.
 Data: <8=&#233;&#140;&#184;           > 38 3D E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B88CE91FA0, 16 bytes long.
 Data: < =&#233;&#140;&#184;           > 10 3D E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B88CE8BB30, 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 0x000001B88CE91780, 16 bytes long.
 Data: < ]&#231;&#140;&#184;           > 98 5D E7 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B88CE8DA70, 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 0x000001B88CE91EB0, 16 bytes long.
 Data: <p]&#231;&#140;&#184;           > 70 5D E7 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B88CE91B40, 16 bytes long.
 Data: <H]&#231;&#140;&#184;           > 48 5D E7 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B88CE92040, 16 bytes long.
 Data: < ]&#231;&#140;&#184;           > 20 5D E7 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B88CE92180, 16 bytes long.
 Data: <&#248;\&#231;&#140;&#184;           > F8 5C E7 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B88CE919B0, 16 bytes long.
 Data: <&#208;\&#231;&#140;&#184;           > D0 5C E7 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B88CE91DC0, 16 bytes long.
 Data: <&#168;\&#231;&#140;&#184;           > A8 5C E7 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B88CE8D590, 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 0x000001B88CE91C80, 16 bytes long.
 Data: < \&#231;&#140;&#184;           > 80 5C E7 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B88CE75C80, 320 bytes long.
 Data: <  &#233;&#140;&#184;    &#213;&#232;&#140;&#184;   > 80 1C E9 8C B8 01 00 00 90 D5 E8 8C B8 01 00 00 
{270} normal block at 0x000001B88CE91CD0, 16 bytes long.
 Data: <&#240;<&#233;&#140;&#184;           > F0 3C E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B88CE92590, 16 bytes long.
 Data: <&#200;<&#233;&#140;&#184;           > C8 3C E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B88CE8D2F0, 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 0x000001B88CE924F0, 16 bytes long.
 Data: <&#160;<&#233;&#140;&#184;           > A0 3C E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B88CE8DE90, 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 0x000001B88CE91960, 16 bytes long.
 Data: <&#232;;&#233;&#140;&#184;           > E8 3B E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B88CE91910, 16 bytes long.
 Data: <&#192;;&#233;&#140;&#184;           > C0 3B E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B88CE918C0, 16 bytes long.
 Data: < ;&#233;&#140;&#184;           > 98 3B E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B88CE91730, 16 bytes long.
 Data: <p;&#233;&#140;&#184;           > 70 3B E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B88CE91870, 16 bytes long.
 Data: <H;&#233;&#140;&#184;           > 48 3B E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B88CE922C0, 16 bytes long.
 Data: < ;&#233;&#140;&#184;           > 20 3B E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B88CE91820, 16 bytes long.
 Data: <@&#183;&#232;&#140;&#184;           > 40 B7 E8 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B88CE8B740, 40 bytes long.
 Data: <  &#233;&#140;&#184;    m&#176;&#142;&#184;   > 20 18 E9 8C B8 01 00 00 20 6D B0 8E B8 01 00 00 
{256} normal block at 0x000001B88CE91E60, 16 bytes long.
 Data: < ;&#233;&#140;&#184;           > 00 3B E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B88CE921D0, 16 bytes long.
 Data: <&#216;:&#233;&#140;&#184;           > D8 3A E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B88CE8D9B0, 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 0x000001B88CE91F50, 16 bytes long.
 Data: <&#176;:&#233;&#140;&#184;           > B0 3A E9 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B88CE93AB0, 992 bytes long.
 Data: <P &#233;&#140;&#184;   &#176;&#217;&#232;&#140;&#184;   > 50 1F E9 8C B8 01 00 00 B0 D9 E8 8C B8 01 00 00 
{88} normal block at 0x000001B88CE8D770, 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 0x000001B88CE87240, 16 bytes long.
 Data: < &#188;&#232;&#140;&#184;           > 10 BC E8 8C B8 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001B88CE8BC10, 40 bytes long.
 Data: <@r&#232;&#140;&#184;   p&#215;&#232;&#140;&#184;   > 40 72 E8 8C B8 01 00 00 70 D7 E8 8C B8 01 00 00 
{65} normal block at 0x000001B88CE86A20, 16 bytes long.
 Data: < &#234;xx&#247;           > 80 EA 78 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B88CE871A0, 16 bytes long.
 Data: <@&#233;xx&#247;           > 40 E9 78 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B88CE875B0, 16 bytes long.
 Data: <&#248;Wux&#247;           > F8 57 75 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B88CE87380, 16 bytes long.
 Data: <&#216;Wux&#247;           > D8 57 75 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B88CE86BB0, 16 bytes long.
 Data: <P ux&#247;           > 50 04 75 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B88CE87470, 16 bytes long.
 Data: <0 ux&#247;           > 30 04 75 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B88CE871F0, 16 bytes long.
 Data: <&#224; ux&#247;           > E0 02 75 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B88CE86D40, 16 bytes long.
 Data: <  ux&#247;           > 10 04 75 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B88CE86FC0, 16 bytes long.
 Data: <p ux&#247;           > 70 04 75 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B88CE86AC0, 16 bytes long.
 Data: < &#192;sx&#247;           > 18 C0 73 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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