Task 38582105

Name HIF2A_A16_A02_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND6617_0
Workunit 31546470
Created 12 Dec 2025, 21:07:59 UTC
Sent 12 Dec 2025, 21:08:04 UTC
Report deadline 17 Dec 2025, 21:08:04 UTC
Received 13 Dec 2025, 5:53:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 8 hours 32 min 43 sec
CPU time 8 hours 11 min 58 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 444.72 MB
Peak swap size 4.94 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:21:25 (10968): wrapper (7.9.26016): starting
22:21:25 (10968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02_equil.pdb
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02_mdlambda.pdb
QB_A16_A02_min.pdb
QB_A16_A02_npt.pdb
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
QB_A16_A02_therm.pdb
run.bat
run.sh
22:21:27 (10968): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:21:27 (10968): 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\9\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\9\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
06:52:24 (10968): C:/Windows/system32/cmd.exe exited; CPU time 29518.906250
06:52:24 (10968): 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: 466363484 bytes.
Dumping objects ->
{3835278} normal block at 0x000001BBC82D0A70, 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 0x000001BBC82D0E60, 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 0x000001BBC82D0920, 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 0x000001BBC82D0C30, 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 0x000001BBC82D0B50, 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 0x000001BBC840D630, 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 0x000001BBC851D1C0, 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 0x000001BBC6878B80, 8 bytes long.
 Data: <  .&#200;&#187;   > 00 00 2E C8 BB 01 00 00 
{3834561} normal block at 0x000001BBC851CFE0, 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 0x000001BBC6878CC0, 8 bytes long.
 Data: <&#224;&#214;Q&#200;&#187;   > E0 D6 51 C8 BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001BBC6882DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BBC686C970, 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 0x000001BBC6884620, 16 bytes long.
 Data: <8Q &#198;&#187;           > 38 51 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BBC68845D0, 16 bytes long.
 Data: < Q &#198;&#187;           > 10 51 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BBC687E990, 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 0x000001BBC6884440, 16 bytes long.
 Data: <&#232;P &#198;&#187;           > E8 50 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BBC6884CB0, 16 bytes long.
 Data: <&#192;P &#198;&#187;           > C0 50 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BBC6884260, 16 bytes long.
 Data: < P &#198;&#187;           > 98 50 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BBC6884210, 16 bytes long.
 Data: <pP &#198;&#187;           > 70 50 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BBC687D1E0, 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 0x000001BBC6884580, 16 bytes long.
 Data: <x]&#134;&#198;&#187;           > 78 5D 86 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BBC687E810, 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 0x000001BBC6884170, 16 bytes long.
 Data: <P]&#134;&#198;&#187;           > 50 5D 86 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BBC6884990, 16 bytes long.
 Data: <(]&#134;&#198;&#187;           > 28 5D 86 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BBC68843A0, 16 bytes long.
 Data: < ]&#134;&#198;&#187;           > 00 5D 86 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BBC6884300, 16 bytes long.
 Data: <&#216;\&#134;&#198;&#187;           > D8 5C 86 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BBC6884B70, 16 bytes long.
 Data: <&#176;\&#134;&#198;&#187;           > B0 5C 86 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BBC6884530, 16 bytes long.
 Data: < \&#134;&#198;&#187;           > 88 5C 86 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BBC687E690, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x000001BBC6884800, 16 bytes long.
 Data: <`\&#134;&#198;&#187;           > 60 5C 86 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BBC6865C60, 320 bytes long.
 Data: < H &#198;&#187;    &#230;&#135;&#198;&#187;   > 00 48 88 C6 BB 01 00 00 90 E6 87 C6 BB 01 00 00 
{271} normal block at 0x000001BBC68842B0, 16 bytes long.
 Data: <PP &#198;&#187;           > 50 50 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BBC6884120, 16 bytes long.
 Data: <(P &#198;&#187;           > 28 50 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BBC687EE70, 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 0x000001BBC6884DA0, 16 bytes long.
 Data: < P &#198;&#187;           > 00 50 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BBC687E570, 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 0x000001BBC6884080, 16 bytes long.
 Data: <HO &#198;&#187;           > 48 4F 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BBC68844E0, 16 bytes long.
 Data: < O &#198;&#187;           > 20 4F 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BBC6883FE0, 16 bytes long.
 Data: <&#248;N &#198;&#187;           > F8 4E 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BBC68848F0, 16 bytes long.
 Data: <&#208;N &#198;&#187;           > D0 4E 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BBC6884670, 16 bytes long.
 Data: <&#168;N &#198;&#187;           > A8 4E 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BBC6884C10, 16 bytes long.
 Data: < N &#198;&#187;           > 80 4E 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BBC6883EF0, 16 bytes long.
 Data: <p&#209;&#135;&#198;&#187;           > 70 D1 87 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BBC687D170, 40 bytes long.
 Data: <&#240;> &#198;&#187;   0&#214;@&#200;&#187;   > F0 3E 88 C6 BB 01 00 00 30 D6 40 C8 BB 01 00 00 
{257} normal block at 0x000001BBC68848A0, 16 bytes long.
 Data: <`N &#198;&#187;           > 60 4E 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BBC6883EA0, 16 bytes long.
 Data: <8N &#198;&#187;           > 38 4E 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BBC687EB10, 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 0x000001BBC6884BC0, 16 bytes long.
 Data: < N &#198;&#187;           > 10 4E 88 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BBC6884E10, 992 bytes long.
 Data: <&#192;K &#198;&#187;    &#235;&#135;&#198;&#187;   > C0 4B 88 C6 BB 01 00 00 10 EB 87 C6 BB 01 00 00 
{89} normal block at 0x000001BBC687EC30, 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 0x000001BBC6878AE0, 16 bytes long.
 Data: <P&#210;&#135;&#198;&#187;           > 50 D2 87 C6 BB 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001BBC687D250, 40 bytes long.
 Data: <&#224;&#138;&#135;&#198;&#187;   0&#236;&#135;&#198;&#187;   > E0 8A 87 C6 BB 01 00 00 30 EC 87 C6 BB 01 00 00 
{66} normal block at 0x000001BBC68783B0, 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 0x000001BBC68780E0, 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 0x000001BBC68785E0, 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 0x000001BBC6878090, 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 0x000001BBC6878720, 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 0x000001BBC68784F0, 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 0x000001BBC68784A0, 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 0x000001BBC6878180, 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 0x000001BBC6878950, 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 0x000001BBC6878040, 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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