Task 38582482

Name HIF2A_A13_A11_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND9982_0
Workunit 31546790
Created 13 Dec 2025, 5:53:25 UTC
Sent 13 Dec 2025, 5:53:42 UTC
Report deadline 18 Dec 2025, 5:53:42 UTC
Received 13 Dec 2025, 13:55:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 7 hours 38 min 42 sec
CPU time 7 hours 20 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,387.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.82 MB
Peak swap size 4.97 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:16:55 (17880): wrapper (7.9.26016): starting
07:16:55 (17880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A11_0.pdb
QB_A13_A11_0.xml
QB_A13_A11_equil.pdb
QB_A13_A11.inpcrd
QB_A13_A11_input.yaml
QB_A13_A11_mdlambda.pdb
QB_A13_A11_min.pdb
QB_A13_A11_npt.pdb
QB_A13_A11.pdb
QB_A13_A11.prmtop
QB_A13_A11_sys.xml
QB_A13_A11_therm.pdb
run.bat
run.sh
07:16:57 (17880): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:16:57 (17880): 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\7\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\7\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
14:53:51 (17880): C:/Windows/system32/cmd.exe exited; CPU time 26401.312500
14:53:51 (17880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 422065318 bytes.
Dumping objects ->
{3835278} normal block at 0x000001CA36450A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001CA36450F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001CA364515D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x000001CA36451410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001CA36450E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x000001CA36548970, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001CA3655FE90, 85 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) : {3835189} normal block at 0x000001CA3484D190, 8 bytes long.
 Data: <   4&#202;   > 00 00 80 34 CA 01 00 00 
{3834561} normal block at 0x000001CA365609D0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001CA3484D960, 8 bytes long.
 Data: <&#240;&#235;&#131;4&#202;   > F0 EB 83 34 CA 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001CA34856BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CA3483B7D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001CA34858900, 16 bytes long.
 Data: <&#216; &#133;4&#202;           > D8 8D 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CA34858860, 16 bytes long.
 Data: <&#176; &#133;4&#202;           > B0 8D 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CA348548B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001CA348587C0, 16 bytes long.
 Data: <  &#133;4&#202;           > 88 8D 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CA34858720, 16 bytes long.
 Data: <` &#133;4&#202;           > 60 8D 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CA348586D0, 16 bytes long.
 Data: <8 &#133;4&#202;           > 38 8D 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CA34857E60, 16 bytes long.
 Data: <  &#133;4&#202;           > 10 8D 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CA34853560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001CA34857DC0, 16 bytes long.
 Data: <&#200; &#132;4&#202;           > C8 18 84 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CA348543D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001CA34857F00, 16 bytes long.
 Data: <&#160; &#132;4&#202;           > A0 18 84 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CA34858680, 16 bytes long.
 Data: <x &#132;4&#202;           > 78 18 84 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CA348588B0, 16 bytes long.
 Data: <P &#132;4&#202;           > 50 18 84 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CA34858540, 16 bytes long.
 Data: <( &#132;4&#202;           > 28 18 84 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CA34857BE0, 16 bytes long.
 Data: <  &#132;4&#202;           > 00 18 84 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CA34857AF0, 16 bytes long.
 Data: <&#216; &#132;4&#202;           > D8 17 84 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CA348546D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001CA348580E0, 16 bytes long.
 Data: <&#176; &#132;4&#202;           > B0 17 84 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CA348417B0, 320 bytes long.
 Data: <&#224; &#133;4&#202;   &#208;F&#133;4&#202;   > E0 80 85 34 CA 01 00 00 D0 46 85 34 CA 01 00 00 
{271} normal block at 0x000001CA348584F0, 16 bytes long.
 Data: <&#240;&#140;&#133;4&#202;           > F0 8C 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CA34858630, 16 bytes long.
 Data: <&#200;&#140;&#133;4&#202;           > C8 8C 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CA34854070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001CA348584A0, 16 bytes long.
 Data: <&#160;&#140;&#133;4&#202;           > A0 8C 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CA34853B90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001CA34858360, 16 bytes long.
 Data: <&#232;&#139;&#133;4&#202;           > E8 8B 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CA34857D70, 16 bytes long.
 Data: <&#192;&#139;&#133;4&#202;           > C0 8B 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CA348583B0, 16 bytes long.
 Data: < &#139;&#133;4&#202;           > 98 8B 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CA34857C80, 16 bytes long.
 Data: <p&#139;&#133;4&#202;           > 70 8B 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CA348582C0, 16 bytes long.
 Data: <H&#139;&#133;4&#202;           > 48 8B 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CA34858400, 16 bytes long.
 Data: < &#139;&#133;4&#202;           > 20 8B 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CA34857D20, 16 bytes long.
 Data: <&#192;9&#133;4&#202;           > C0 39 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CA348539C0, 40 bytes long.
 Data: < }&#133;4&#202;   p&#137;T6&#202;   > 20 7D 85 34 CA 01 00 00 70 89 54 36 CA 01 00 00 
{257} normal block at 0x000001CA348581D0, 16 bytes long.
 Data: < &#139;&#133;4&#202;           > 00 8B 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CA34858810, 16 bytes long.
 Data: <&#216;&#138;&#133;4&#202;           > D8 8A 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CA34854370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001CA34858A40, 16 bytes long.
 Data: <&#176;&#138;&#133;4&#202;           > B0 8A 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CA34858AB0, 992 bytes long.
 Data: <@&#138;&#133;4&#202;   pC&#133;4&#202;   > 40 8A 85 34 CA 01 00 00 70 43 85 34 CA 01 00 00 
{89} normal block at 0x000001CA34853B30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001CA3484D8C0, 16 bytes long.
 Data: <&#240;4&#133;4&#202;           > F0 34 85 34 CA 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001CA348534F0, 40 bytes long.
 Data: <&#192;&#216;&#132;4&#202;   0;&#133;4&#202;   > C0 D8 84 34 CA 01 00 00 30 3B 85 34 CA 01 00 00 
{66} normal block at 0x000001CA3484DCD0, 16 bytes long.
 Data: < &#234;&#184;&#209;&#246;           > 80 EA B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CA3484D050, 16 bytes long.
 Data: <@&#233;&#184;&#209;&#246;           > 40 E9 B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CA3484DE10, 16 bytes long.
 Data: <&#248;W&#181;&#209;&#246;           > F8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CA3484DC80, 16 bytes long.
 Data: <&#216;W&#181;&#209;&#246;           > D8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CA3484D5F0, 16 bytes long.
 Data: <P &#181;&#209;&#246;           > 50 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CA3484D0A0, 16 bytes long.
 Data: <0 &#181;&#209;&#246;           > 30 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CA3484CFB0, 16 bytes long.
 Data: <&#224; &#181;&#209;&#246;           > E0 02 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CA3484D5A0, 16 bytes long.
 Data: <  &#181;&#209;&#246;           > 10 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CA3484D2D0, 16 bytes long.
 Data: <p &#181;&#209;&#246;           > 70 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CA3484D4B0, 16 bytes long.
 Data: < &#192;&#179;&#209;&#246;           > 18 C0 B3 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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