Task 38583208

Name HIF2A_A12_A02_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND5942_0
Workunit 31547379
Created 13 Dec 2025, 22:26:02 UTC
Sent 13 Dec 2025, 22:26:06 UTC
Report deadline 18 Dec 2025, 22:26:06 UTC
Received 14 Dec 2025, 1:59:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630191
Run time 3 hours 31 min 40 sec
CPU time 3 hours 22 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,396.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 517.18 MB
Peak swap size 12.54 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:27:54 (30176): wrapper (7.9.26016): starting
17:27:54 (30176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02_equil.pdb
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02_mdlambda.pdb
QB_A12_A02_min.pdb
QB_A12_A02_npt.pdb
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
QB_A12_A02_therm.pdb
run.bat
run.sh
17:27:56 (30176): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:27:56 (30176): 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\26\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\26\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
20:58:21 (30176): C:/Windows/system32/cmd.exe exited; CPU time 12177.359375
20:58:21 (30176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 275955567 bytes.
Dumping objects ->
{3835556} normal block at 0x0000019EC039DF10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000019EBE645430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x0000019EBE6454A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835523} normal block at 0x0000019EBE645AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x0000019EBE645A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835481} normal block at 0x0000019EC03E7440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000019EBE6AAE50, 140 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) : {3835467} normal block at 0x0000019EBE63E3C0, 8 bytes long.
 Data: <  &#202;&#190;&#158;   > 00 00 CA BE 9E 01 00 00 
{3834707} normal block at 0x0000019EBE6AB670, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000019EBE63E370, 8 bytes long.
 Data: <&#192;&#219;b&#190;&#158;   > C0 DB 62 BE 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019EBE6314C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019EBE632B60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000019EBE646770, 16 bytes long.
 Data: <(sd&#190;&#158;           > 28 73 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019EBE6466D0, 16 bytes long.
 Data: < sd&#190;&#158;           > 00 73 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019EBE6404F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000019EBE646950, 16 bytes long.
 Data: <&#216;rd&#190;&#158;           > D8 72 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019EBE646630, 16 bytes long.
 Data: <&#176;rd&#190;&#158;           > B0 72 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019EBE6464F0, 16 bytes long.
 Data: < rd&#190;&#158;           > 88 72 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019EBE646D10, 16 bytes long.
 Data: <`rd&#190;&#158;           > 60 72 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019EBE645970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000019EBE6462C0, 16 bytes long.
 Data: <h d&#190;&#158;           > 68 19 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019EBE640430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000019EBE646A90, 16 bytes long.
 Data: <@ d&#190;&#158;           > 40 19 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019EBE6460E0, 16 bytes long.
 Data: <  d&#190;&#158;           > 18 19 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019EBE646C20, 16 bytes long.
 Data: <&#240; d&#190;&#158;           > F0 18 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019EBE6464A0, 16 bytes long.
 Data: <&#200; d&#190;&#158;           > C8 18 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019EBE646270, 16 bytes long.
 Data: <&#160; d&#190;&#158;           > A0 18 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019EBE646400, 16 bytes long.
 Data: <x d&#190;&#158;           > 78 18 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019EBE640310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000019EBE6469F0, 16 bytes long.
 Data: <P d&#190;&#158;           > 50 18 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019EBE641850, 320 bytes long.
 Data: <&#240;id&#190;&#158;     d&#190;&#158;   > F0 69 64 BE 9E 01 00 00 10 03 64 BE 9E 01 00 00 
{277} normal block at 0x0000019EBE6463B0, 16 bytes long.
 Data: <@rd&#190;&#158;           > 40 72 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019EBE646680, 16 bytes long.
 Data: < rd&#190;&#158;           > 18 72 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019EBE640730, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000019EBE646720, 16 bytes long.
 Data: <&#240;qd&#190;&#158;           > F0 71 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019EBE63FC50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000019EBE646220, 16 bytes long.
 Data: <8qd&#190;&#158;           > 38 71 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019EBE646310, 16 bytes long.
 Data: < qd&#190;&#158;           > 10 71 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019EBE6465E0, 16 bytes long.
 Data: <&#232;pd&#190;&#158;           > E8 70 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019EBE646900, 16 bytes long.
 Data: <&#192;pd&#190;&#158;           > C0 70 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019EBE646450, 16 bytes long.
 Data: < pd&#190;&#158;           > 98 70 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019EBE646B80, 16 bytes long.
 Data: <ppd&#190;&#158;           > 70 70 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019EBE646360, 16 bytes long.
 Data: <@Wd&#190;&#158;           > 40 57 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019EBE645740, 40 bytes long.
 Data: <`cd&#190;&#158;   @t>&#192;&#158;   > 60 63 64 BE 9E 01 00 00 40 74 3E C0 9E 01 00 00 
{263} normal block at 0x0000019EBE646A40, 16 bytes long.
 Data: <Ppd&#190;&#158;           > 50 70 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019EBE6467C0, 16 bytes long.
 Data: <(pd&#190;&#158;           > 28 70 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019EBE6402B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000019EBE6461D0, 16 bytes long.
 Data: < pd&#190;&#158;           > 00 70 64 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019EBE647000, 992 bytes long.
 Data: <&#208;ad&#190;&#158;   &#176; d&#190;&#158;   > D0 61 64 BE 9E 01 00 00 B0 02 64 BE 9E 01 00 00 
{95} normal block at 0x0000019EBE6401F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000019EBE63DEC0, 16 bytes long.
 Data: <&#192;&#227;b&#190;&#158;           > C0 E3 62 BE 9E 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019EBE62E3C0, 40 bytes long.
 Data: <&#192;&#222;c&#190;&#158;   &#240; d&#190;&#158;   > C0 DE 63 BE 9E 01 00 00 F0 01 64 BE 9E 01 00 00 
{72} normal block at 0x0000019EBE63E0F0, 16 bytes long.
 Data: < &#234;o&#239;&#246;           > 80 EA 6F EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019EBE63D8D0, 16 bytes long.
 Data: <@&#233;o&#239;&#246;           > 40 E9 6F EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019EBE63E690, 16 bytes long.
 Data: <&#248;Wl&#239;&#246;           > F8 57 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019EBE63E190, 16 bytes long.
 Data: <&#216;Wl&#239;&#246;           > D8 57 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019EBE63E500, 16 bytes long.
 Data: <P l&#239;&#246;           > 50 04 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019EBE63DC90, 16 bytes long.
 Data: <0 l&#239;&#246;           > 30 04 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019EBE63DBF0, 16 bytes long.
 Data: <&#224; l&#239;&#246;           > E0 02 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019EBE63DE70, 16 bytes long.
 Data: <  l&#239;&#246;           > 10 04 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019EBE63DFB0, 16 bytes long.
 Data: <p l&#239;&#246;           > 70 04 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019EBE63DBA0, 16 bytes long.
 Data: < &#192;j&#239;&#246;           > 18 C0 6A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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