Task 38624155

Name hif2a_2_A03_A34_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND9852_1
Workunit 31566848
Created 22 Apr 2026, 13:38:33 UTC
Sent 22 Apr 2026, 13:38:34 UTC
Report deadline 27 Apr 2026, 13:38:34 UTC
Received 22 Apr 2026, 17:36:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 3 hours 53 min 58 sec
CPU time 3 hours 53 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 142.19 MB
Peak swap size 12.80 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:42:36 (20792): wrapper (7.9.26016): starting
06:42:36 (20792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A34_0.pdb
QB_A03_A34_0.xml
QB_A03_A34.inpcrd
QB_A03_A34_input.yaml
QB_A03_A34.pdb
QB_A03_A34.prmtop
QB_A03_A34_sys.xml
run.bat
run.sh
06:42:37 (20792): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:42:37 (20792): 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\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 'C:\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
10:34:24 (20792): C:/Windows/system32/cmd.exe exited; CPU time 14038.203125
10:34:24 (20792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 184177867 bytes.
Dumping objects ->
{3835322} normal block at 0x00000240B28A4180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x00000240B28A3690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x00000240B28A4260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x00000240B0B45310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x00000240B0B45150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x00000240B28149D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000240B2740650, 155 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) : {3835233} normal block at 0x00000240B0B3DA00, 8 bytes long.
 Data: <  &#176;&#176;@   > 00 00 B0 B0 40 02 00 00 
{3834585} normal block at 0x00000240B27401F0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000240B0B3DD70, 8 bytes long.
 Data: < &#215;&#178;&#176;@   > 80 D7 B2 B0 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000240B0B30F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000240B0B32200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000240B0B45DC0, 16 bytes long.
 Data: < j&#180;&#176;@           > 18 6A B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000240B0B45CD0, 16 bytes long.
 Data: <&#240;i&#180;&#176;@           > F0 69 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000240B0B41450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000240B0B46540, 16 bytes long.
 Data: <&#200;i&#180;&#176;@           > C8 69 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000240B0B46040, 16 bytes long.
 Data: <&#160;i&#180;&#176;@           > A0 69 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000240B0B45C80, 16 bytes long.
 Data: <xi&#180;&#176;@           > 78 69 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000240B0B46590, 16 bytes long.
 Data: <Pi&#180;&#176;@           > 50 69 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000240B0B45620, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000240B0B45730, 16 bytes long.
 Data: <&#216;&#242;&#178;&#176;@           > D8 F2 B2 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000240B0B40AF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000240B0B46630, 16 bytes long.
 Data: <&#176;&#242;&#178;&#176;@           > B0 F2 B2 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000240B0B463B0, 16 bytes long.
 Data: < &#242;&#178;&#176;@           > 88 F2 B2 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000240B0B45C30, 16 bytes long.
 Data: <`&#242;&#178;&#176;@           > 60 F2 B2 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000240B0B459B0, 16 bytes long.
 Data: <8&#242;&#178;&#176;@           > 38 F2 B2 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000240B0B45AF0, 16 bytes long.
 Data: < &#242;&#178;&#176;@           > 10 F2 B2 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000240B0B45AA0, 16 bytes long.
 Data: <&#232;&#241;&#178;&#176;@           > E8 F1 B2 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000240B0B418D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000240B0B45BE0, 16 bytes long.
 Data: <&#192;&#241;&#178;&#176;@           > C0 F1 B2 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000240B0B2F1C0, 320 bytes long.
 Data: <&#224;[&#180;&#176;@   &#208; &#180;&#176;@   > E0 5B B4 B0 40 02 00 00 D0 18 B4 B0 40 02 00 00 
{276} normal block at 0x00000240B0B45FA0, 16 bytes long.
 Data: <0i&#180;&#176;@           > 30 69 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000240B0B45D70, 16 bytes long.
 Data: < i&#180;&#176;@           > 08 69 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000240B0B41150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000240B0B45820, 16 bytes long.
 Data: <&#224;h&#180;&#176;@           > E0 68 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000240B0B41390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000240B0B46680, 16 bytes long.
 Data: <(h&#180;&#176;@           > 28 68 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000240B0B46400, 16 bytes long.
 Data: < h&#180;&#176;@           > 00 68 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000240B0B45FF0, 16 bytes long.
 Data: <&#216;g&#180;&#176;@           > D8 67 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000240B0B45F00, 16 bytes long.
 Data: <&#176;g&#180;&#176;@           > B0 67 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000240B0B45E60, 16 bytes long.
 Data: < g&#180;&#176;@           > 88 67 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000240B0B457D0, 16 bytes long.
 Data: <`g&#180;&#176;@           > 60 67 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000240B0B45910, 16 bytes long.
 Data: < O&#180;&#176;@           > 90 4F B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000240B0B44F90, 40 bytes long.
 Data: < Y&#180;&#176;@   &#208;I &#178;@   > 10 59 B4 B0 40 02 00 00 D0 49 81 B2 40 02 00 00 
{262} normal block at 0x00000240B0B46130, 16 bytes long.
 Data: <@g&#180;&#176;@           > 40 67 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000240B0B45D20, 16 bytes long.
 Data: < g&#180;&#176;@           > 18 67 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000240B0B40A30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000240B0B45B40, 16 bytes long.
 Data: <&#240;f&#180;&#176;@           > F0 66 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000240B0B466F0, 992 bytes long.
 Data: <@[&#180;&#176;@   0 &#180;&#176;@   > 40 5B B4 B0 40 02 00 00 30 0A B4 B0 40 02 00 00 
{94} normal block at 0x00000240B0B410F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000240B0B3D190, 16 bytes long.
 Data: <&#160;R&#180;&#176;@           > A0 52 B4 B0 40 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000240B0B452A0, 40 bytes long.
 Data: < &#209;&#179;&#176;@   &#240; &#180;&#176;@   > 90 D1 B3 B0 40 02 00 00 F0 10 B4 B0 40 02 00 00 
{71} normal block at 0x00000240B0B3D690, 16 bytes long.
 Data: < &#234;&#193; &#247;           > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000240B0B3D230, 16 bytes long.
 Data: <@&#233;&#193; &#247;           > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000240B0B3D050, 16 bytes long.
 Data: <&#248;W&#190; &#247;           > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000240B0B3D730, 16 bytes long.
 Data: <&#216;W&#190; &#247;           > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000240B0B3DC30, 16 bytes long.
 Data: <P &#190; &#247;           > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000240B0B3DE10, 16 bytes long.
 Data: <0 &#190; &#247;           > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000240B0B3DF00, 16 bytes long.
 Data: <&#224; &#190; &#247;           > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000240B0B3DE60, 16 bytes long.
 Data: <  &#190; &#247;           > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000240B0B3D460, 16 bytes long.
 Data: <p &#190; &#247;           > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000240B0B3D640, 16 bytes long.
 Data: < &#192;&#188; &#247;           > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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