Task 38584387

Name HIF2A_A31_A16_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND1302_1
Workunit 31546201
Created 17 Dec 2025, 14:47:11 UTC
Sent 17 Dec 2025, 14:47:17 UTC
Report deadline 22 Dec 2025, 14:47:17 UTC
Received 17 Dec 2025, 17:58:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614877
Run time 3 hours 10 min 30 sec
CPU time 3 hours 3 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,722.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.75 MB
Peak swap size 3.48 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:49:13 (9380): wrapper (7.9.26016): starting
15:49:13 (9380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A16_0.pdb
QB_A31_A16_0.xml
QB_A31_A16_equil.pdb
QB_A31_A16.inpcrd
QB_A31_A16_input.yaml
QB_A31_A16_mdlambda.pdb
QB_A31_A16_min.pdb
QB_A31_A16_npt.pdb
QB_A31_A16.pdb
QB_A31_A16.prmtop
QB_A31_A16_sys.xml
QB_A31_A16_therm.pdb
run.bat
run.sh
15:49:15 (9380): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:49:15 (9380): 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 'D:\ProgramData\BOINC\slots\3\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 'D:\ProgramData\BOINC\slots\3\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
18:58:18 (9380): C:/Windows/system32/cmd.exe exited; CPU time 11009.140625
18:58:18 (9380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 191888035 bytes.
Dumping objects ->
{3835347} normal block at 0x000001AB5F8CBCA0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000001AB5F8A6800, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001AB5F8A6720, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x000001AB5F8A6480, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001AB5F8A65D0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x000001AB6152BC00, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001AB6153EB40, 100 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) : {3835258} normal block at 0x000001AB5F89F1D0, 8 bytes long.
 Data: <  &#192;_&#171;   > 00 00 C0 5F AB 01 00 00 
{3834596} normal block at 0x000001AB6153E780, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001AB5F89EBE0, 8 bytes long.
 Data: <@[[a&#171;   > 40 5B 5B 61 AB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AB5F892C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AB5F893380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001AB5F8A75E0, 16 bytes long.
 Data: <&#248;{&#138;_&#171;           > F8 7B 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AB5F8A6960, 16 bytes long.
 Data: <&#208;{&#138;_&#171;           > D0 7B 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AB5F8A2760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001AB5F8A6EB0, 16 bytes long.
 Data: <&#168;{&#138;_&#171;           > A8 7B 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AB5F8A6B90, 16 bytes long.
 Data: < {&#138;_&#171;           > 80 7B 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AB5F8A7590, 16 bytes long.
 Data: <X{&#138;_&#171;           > 58 7B 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AB5F8A74F0, 16 bytes long.
 Data: <0{&#138;_&#171;           > 30 7B 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AB5F8A66B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001AB5F8A6E60, 16 bytes long.
 Data: <&#216; &#137;_&#171;           > D8 1E 89 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AB5F8A2D60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001AB5F8A6D70, 16 bytes long.
 Data: <&#176; &#137;_&#171;           > B0 1E 89 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AB5F8A71D0, 16 bytes long.
 Data: <  &#137;_&#171;           > 88 1E 89 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AB5F8A7450, 16 bytes long.
 Data: <` &#137;_&#171;           > 60 1E 89 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AB5F8A6E10, 16 bytes long.
 Data: <8 &#137;_&#171;           > 38 1E 89 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AB5F8A6AF0, 16 bytes long.
 Data: <  &#137;_&#171;           > 10 1E 89 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AB5F8A7400, 16 bytes long.
 Data: <&#232; &#137;_&#171;           > E8 1D 89 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AB5F8A2CA0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x000001AB5F8A73B0, 16 bytes long.
 Data: <&#192; &#137;_&#171;           > C0 1D 89 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AB5F891DC0, 320 bytes long.
 Data: <&#176;s&#138;_&#171;   &#160;,&#138;_&#171;   > B0 73 8A 5F AB 01 00 00 A0 2C 8A 5F AB 01 00 00 
{275} normal block at 0x000001AB5F8A7360, 16 bytes long.
 Data: < {&#138;_&#171;           > 10 7B 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AB5F8A7860, 16 bytes long.
 Data: <&#232;z&#138;_&#171;           > E8 7A 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AB5F8A2A00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001AB5F8A7540, 16 bytes long.
 Data: <&#192;z&#138;_&#171;           > C0 7A 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AB5F8A23A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001AB5F8A74A0, 16 bytes long.
 Data: < z&#138;_&#171;           > 08 7A 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AB5F8A6D20, 16 bytes long.
 Data: <&#224;y&#138;_&#171;           > E0 79 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AB5F8A7180, 16 bytes long.
 Data: <&#184;y&#138;_&#171;           > B8 79 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AB5F8A6DC0, 16 bytes long.
 Data: < y&#138;_&#171;           > 90 79 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AB5F8A7310, 16 bytes long.
 Data: <hy&#138;_&#171;           > 68 79 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AB5F8A6910, 16 bytes long.
 Data: <@y&#138;_&#171;           > 40 79 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AB5F8A77C0, 16 bytes long.
 Data: < g&#138;_&#171;           > 90 67 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AB5F8A6790, 40 bytes long.
 Data: <&#192;w&#138;_&#171;    &#188;Ra&#171;   > C0 77 8A 5F AB 01 00 00 00 BC 52 61 AB 01 00 00 
{261} normal block at 0x000001AB5F8A72C0, 16 bytes long.
 Data: < y&#138;_&#171;           > 20 79 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AB5F8A6C30, 16 bytes long.
 Data: <&#248;x&#138;_&#171;           > F8 78 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AB5F8A2B80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001AB5F8A69B0, 16 bytes long.
 Data: <&#208;x&#138;_&#171;           > D0 78 8A 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AB5F8A78D0, 992 bytes long.
 Data: <&#176;i&#138;_&#171;    +&#138;_&#171;   > B0 69 8A 5F AB 01 00 00 80 2B 8A 5F AB 01 00 00 
{93} normal block at 0x000001AB5F8A2880, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001AB5F89E910, 16 bytes long.
 Data: <P&#197; _&#171;           > 50 C5 88 5F AB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001AB5F88C550, 40 bytes long.
 Data: < &#233;&#137;_&#171;    (&#138;_&#171;   > 10 E9 89 5F AB 01 00 00 80 28 8A 5F AB 01 00 00 
{70} normal block at 0x000001AB5F89F680, 16 bytes long.
 Data: < &#234; &#131;&#246;           > 80 EA 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AB5F89E820, 16 bytes long.
 Data: <@&#233; &#131;&#246;           > 40 E9 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AB5F89EFA0, 16 bytes long.
 Data: <&#248;W &#131;&#246;           > F8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AB5F89F590, 16 bytes long.
 Data: <&#216;W &#131;&#246;           > D8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AB5F89F2C0, 16 bytes long.
 Data: <P  &#131;&#246;           > 50 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AB5F89F4A0, 16 bytes long.
 Data: <0  &#131;&#246;           > 30 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AB5F89F220, 16 bytes long.
 Data: <&#224;  &#131;&#246;           > E0 02 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AB5F89F720, 16 bytes long.
 Data: <   &#131;&#246;           > 10 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AB5F89F270, 16 bytes long.
 Data: <p  &#131;&#246;           > 70 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AB5F89F310, 16 bytes long.
 Data: < &#192; &#131;&#246;           > 18 C0 05 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra