Task 38582494

Name HIF2A_A29_A22_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND8177_0
Workunit 31546802
Created 13 Dec 2025, 6:05:57 UTC
Sent 13 Dec 2025, 6:06:01 UTC
Report deadline 18 Dec 2025, 6:06:01 UTC
Received 13 Dec 2025, 9:28:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630601
Run time 3 hours 8 min 29 sec
CPU time 2 hours 23 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,214.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.18 MB
Peak swap size 6.45 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:07:43 (77208): wrapper (7.9.26016): starting
01:07:43 (77208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A22_0.pdb
QB_A29_A22_0.xml
QB_A29_A22_equil.pdb
QB_A29_A22.inpcrd
QB_A29_A22_input.yaml
QB_A29_A22_mdlambda.pdb
QB_A29_A22_min.pdb
QB_A29_A22_npt.pdb
QB_A29_A22.pdb
QB_A29_A22.prmtop
QB_A29_A22_sys.xml
QB_A29_A22_therm.pdb
run.bat
run.sh
01:07:44 (77208): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:07:44 (77208): 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\12\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\12\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
04:28:19 (77208): C:/Windows/system32/cmd.exe exited; CPU time 8597.453125
04:28:19 (77208): 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: 253632921 bytes.
Dumping objects ->
{3835236} normal block at 0x0000021AD37C1560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000021AD37C1250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000021AD37C0CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000021AD37C0920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000021AD37C0DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000021AD38B48D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835148} normal block at 0x0000021AD1D2B550, 8 bytes long.
 Data: <  e&#211;    > 00 00 65 D3 1A 02 00 00 
{3833955} normal block at 0x0000021AD1D2AD80, 8 bytes long.
 Data: < &#197;&#209;&#209;    > 20 C5 D1 D1 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000021AD1D1F570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021AD1D203E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000021AD1D33AC0, 16 bytes long.
 Data: <8I&#211;&#209;            > 38 49 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021AD1D335C0, 16 bytes long.
 Data: < I&#211;&#209;            > 10 49 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021AD1D2FA40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000021AD1D338E0, 16 bytes long.
 Data: <&#232;H&#211;&#209;            > E8 48 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021AD1D33390, 16 bytes long.
 Data: <&#192;H&#211;&#209;            > C0 48 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021AD1D337A0, 16 bytes long.
 Data: < H&#211;&#209;            > 98 48 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021AD1D33C50, 16 bytes long.
 Data: <pH&#211;&#209;            > 70 48 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021AD1D2D430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000021AD1D33840, 16 bytes long.
 Data: <&#216;&#224;&#209;&#209;            > D8 E0 D1 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021AD1D2F260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000021AD1D33980, 16 bytes long.
 Data: <&#176;&#224;&#209;&#209;            > B0 E0 D1 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021AD1D34010, 16 bytes long.
 Data: < &#224;&#209;&#209;            > 88 E0 D1 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021AD1D341A0, 16 bytes long.
 Data: <`&#224;&#209;&#209;            > 60 E0 D1 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021AD1D33930, 16 bytes long.
 Data: <8&#224;&#209;&#209;            > 38 E0 D1 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021AD1D34060, 16 bytes long.
 Data: < &#224;&#209;&#209;            > 10 E0 D1 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021AD1D33A20, 16 bytes long.
 Data: <&#232;&#223;&#209;&#209;            > E8 DF D1 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021AD1D2F4A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000021AD1D33B60, 16 bytes long.
 Data: <&#192;&#223;&#209;&#209;            > C0 DF D1 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021AD1D1DFC0, 320 bytes long.
 Data: <`;&#211;&#209;    &#160;&#244;&#210;&#209;    > 60 3B D3 D1 1A 02 00 00 A0 F4 D2 D1 1A 02 00 00 
{273} normal block at 0x0000021AD1D33700, 16 bytes long.
 Data: <PH&#211;&#209;            > 50 48 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021AD1D33610, 16 bytes long.
 Data: <(H&#211;&#209;            > 28 48 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021AD1D2FC80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000021AD1D33C00, 16 bytes long.
 Data: < H&#211;&#209;            > 00 48 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021AD1D2FBC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000021AD1D33E30, 16 bytes long.
 Data: <HG&#211;&#209;            > 48 47 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021AD1D33F70, 16 bytes long.
 Data: < G&#211;&#209;            > 20 47 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021AD1D339D0, 16 bytes long.
 Data: <&#248;F&#211;&#209;            > F8 46 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021AD1D33DE0, 16 bytes long.
 Data: <&#208;F&#211;&#209;            > D0 46 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021AD1D33750, 16 bytes long.
 Data: <&#168;F&#211;&#209;            > A8 46 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021AD1D33D40, 16 bytes long.
 Data: < F&#211;&#209;            > 80 46 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021AD1D33CF0, 16 bytes long.
 Data: <&#192;&#218;&#210;&#209;            > C0 DA D2 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021AD1D2DAC0, 40 bytes long.
 Data: <&#240;<&#211;&#209;    &#208;H&#139;&#211;    > F0 3C D3 D1 1A 02 00 00 D0 48 8B D3 1A 02 00 00 
{259} normal block at 0x0000021AD1D33BB0, 16 bytes long.
 Data: <`F&#211;&#209;            > 60 46 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021AD1D33A70, 16 bytes long.
 Data: <8F&#211;&#209;            > 38 46 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021AD1D2FE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000021AD1D33570, 16 bytes long.
 Data: < F&#211;&#209;            > 10 46 D3 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021AD1D34610, 992 bytes long.
 Data: <p5&#211;&#209;     &#254;&#210;&#209;    > 70 35 D3 D1 1A 02 00 00 00 FE D2 D1 1A 02 00 00 
{91} normal block at 0x0000021AD1D2F920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000021AD1D2B9B0, 16 bytes long.
 Data: <P&#218;&#210;&#209;            > 50 DA D2 D1 1A 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000021AD1D2DA50, 40 bytes long.
 Data: <&#176;&#185;&#210;&#209;     &#249;&#210;&#209;    > B0 B9 D2 D1 1A 02 00 00 20 F9 D2 D1 1A 02 00 00 
{68} normal block at 0x0000021AD1D2B1E0, 16 bytes long.
 Data: < &#234;oD&#247;           > 80 EA 6F 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021AD1D2BAA0, 16 bytes long.
 Data: <@&#233;oD&#247;           > 40 E9 6F 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021AD1D2AFB0, 16 bytes long.
 Data: <&#248;WlD&#247;           > F8 57 6C 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021AD1D2B8C0, 16 bytes long.
 Data: <&#216;WlD&#247;           > D8 57 6C 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021AD1D2AF10, 16 bytes long.
 Data: <P lD&#247;           > 50 04 6C 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021AD1D2B370, 16 bytes long.
 Data: <0 lD&#247;           > 30 04 6C 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021AD1D2B500, 16 bytes long.
 Data: <&#224; lD&#247;           > E0 02 6C 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021AD1D2B5A0, 16 bytes long.
 Data: <  lD&#247;           > 10 04 6C 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021AD1D2B410, 16 bytes long.
 Data: <p lD&#247;           > 70 04 6C 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021AD1D2B5F0, 16 bytes long.
 Data: < &#192;jD&#247;           > 18 C0 6A 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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