Task 38582939

Name HIF2A_A29_A22_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND1647_0
Workunit 31547165
Created 13 Dec 2025, 15:23:44 UTC
Sent 13 Dec 2025, 15:23:49 UTC
Report deadline 18 Dec 2025, 15:23:49 UTC
Received 14 Dec 2025, 14:46:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648089
Run time 3 hours 35 min 12 sec
CPU time 3 hours 6 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,745.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 434.23 MB
Peak swap size 6.60 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:50:19 (9904): wrapper (7.9.26016): starting
04:50:19 (9904): 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
04:50:21 (9904): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:50:21 (9904): 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
08:24:13 (9904): C:/Windows/system32/cmd.exe exited; CPU time 11195.390625
08:24:13 (9904): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 173194319 bytes.
Dumping objects ->
{3835564} normal block at 0x000001E0D7CD1BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000001E0D7CD18C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001E0D7CD1D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x000001E0D7CD1B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001E0D7CD1E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x000001E0D7E83340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000001E0D612DCB0, 235 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) : {3835475} normal block at 0x000001E0D613D3F0, 8 bytes long.
 Data: <  &#206;&#215;&#224;   > 00 00 CE D7 E0 01 00 00 
{3834699} normal block at 0x000001E0D612DA20, 235 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 0x000001E0D613D7B0, 8 bytes long.
 Data: <&#192;&#210; &#214;&#224;   > C0 D2 12 D6 E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E0D6130A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E0D61318C0, 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 0x000001E0D61447D0, 16 bytes long.
 Data: <&#168;Z &#214;&#224;           > A8 5A 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E0D61445A0, 16 bytes long.
 Data: < Z &#214;&#224;           > 80 5A 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E0D6140680, 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 0x000001E0D6145310, 16 bytes long.
 Data: <XZ &#214;&#224;           > 58 5A 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E0D6144F00, 16 bytes long.
 Data: <0Z &#214;&#224;           > 30 5A 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E0D6144730, 16 bytes long.
 Data: < Z &#214;&#224;           > 08 5A 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E0D6144820, 16 bytes long.
 Data: <&#224;Y &#214;&#224;           > E0 59 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E0D612C230, 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 0x000001E0D6144460, 16 bytes long.
 Data: < &#238; &#214;&#224;           > 18 EE 12 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E0D6140BC0, 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 0x000001E0D6144C80, 16 bytes long.
 Data: <&#240;&#237; &#214;&#224;           > F0 ED 12 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E0D6144FA0, 16 bytes long.
 Data: <&#200;&#237; &#214;&#224;           > C8 ED 12 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E0D6144D20, 16 bytes long.
 Data: <&#160;&#237; &#214;&#224;           > A0 ED 12 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E0D6145270, 16 bytes long.
 Data: <x&#237; &#214;&#224;           > 78 ED 12 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E0D6144A00, 16 bytes long.
 Data: <P&#237; &#214;&#224;           > 50 ED 12 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E0D6145040, 16 bytes long.
 Data: <(&#237; &#214;&#224;           > 28 ED 12 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E0D6140740, 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 0x000001E0D6144C30, 16 bytes long.
 Data: < &#237; &#214;&#224;           > 00 ED 12 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E0D612ED00, 320 bytes long.
 Data: <0L &#214;&#224;   @  &#214;&#224;   > 30 4C 14 D6 E0 01 00 00 40 07 14 D6 E0 01 00 00 
{271} normal block at 0x000001E0D61446E0, 16 bytes long.
 Data: <&#192;Y &#214;&#224;           > C0 59 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E0D6144E10, 16 bytes long.
 Data: < Y &#214;&#224;           > 98 59 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E0D6140B60, 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 0x000001E0D6144410, 16 bytes long.
 Data: <pY &#214;&#224;           > 70 59 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E0D6140F20, 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 0x000001E0D6144690, 16 bytes long.
 Data: <&#184;X &#214;&#224;           > B8 58 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E0D6144BE0, 16 bytes long.
 Data: < X &#214;&#224;           > 90 58 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E0D61449B0, 16 bytes long.
 Data: <hX &#214;&#224;           > 68 58 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E0D6144D70, 16 bytes long.
 Data: <@X &#214;&#224;           > 40 58 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E0D6144B90, 16 bytes long.
 Data: < X &#214;&#224;           > 18 58 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E0D6145220, 16 bytes long.
 Data: <&#240;W &#214;&#224;           > F0 57 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E0D6144F50, 16 bytes long.
 Data: <@&#224; &#214;&#224;           > 40 E0 12 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E0D612E040, 40 bytes long.
 Data: <PO &#214;&#224;   @3&#232;&#215;&#224;   > 50 4F 14 D6 E0 01 00 00 40 33 E8 D7 E0 01 00 00 
{257} normal block at 0x000001E0D61451D0, 16 bytes long.
 Data: <&#208;W &#214;&#224;           > D0 57 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E0D6144910, 16 bytes long.
 Data: <&#168;W &#214;&#224;           > A8 57 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E0D6140200, 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 0x000001E0D6144AF0, 16 bytes long.
 Data: < W &#214;&#224;           > 80 57 14 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E0D6145780, 992 bytes long.
 Data: <&#240;J &#214;&#224;      &#214;&#224;   > F0 4A 14 D6 E0 01 00 00 00 02 14 D6 E0 01 00 00 
{89} normal block at 0x000001E0D6140500, 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 0x000001E0D613DAD0, 16 bytes long.
 Data: <`Q &#214;&#224;           > 60 51 13 D6 E0 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E0D6135160, 40 bytes long.
 Data: <&#208;&#218; &#214;&#224;      &#214;&#224;   > D0 DA 13 D6 E0 01 00 00 00 05 14 D6 E0 01 00 00 
{66} normal block at 0x000001E0D613D530, 16 bytes long.
 Data: < &#234;&#147;&#192;&#247;           > 80 EA 93 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E0D613D3A0, 16 bytes long.
 Data: <@&#233;&#147;&#192;&#247;           > 40 E9 93 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E0D613D8A0, 16 bytes long.
 Data: <&#248;W &#192;&#247;           > F8 57 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E0D613DA80, 16 bytes long.
 Data: <&#216;W &#192;&#247;           > D8 57 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E0D613D850, 16 bytes long.
 Data: <P  &#192;&#247;           > 50 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E0D613CF90, 16 bytes long.
 Data: <0  &#192;&#247;           > 30 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E0D613CCC0, 16 bytes long.
 Data: <&#224;  &#192;&#247;           > E0 02 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E0D613D300, 16 bytes long.
 Data: <   &#192;&#247;           > 10 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E0D613D170, 16 bytes long.
 Data: <p  &#192;&#247;           > 70 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E0D613CF40, 16 bytes long.
 Data: < &#192;&#142;&#192;&#247;           > 18 C0 8E C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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