Task 38614403

Name hif2a_2_A01_A11_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND0261_0
Workunit 31566767
Created 17 Apr 2026, 13:36:26 UTC
Sent 17 Apr 2026, 13:36:31 UTC
Report deadline 22 Apr 2026, 13:36:31 UTC
Received 17 Apr 2026, 22:52:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652067
Run time 2 hours 54 min 25 sec
CPU time 2 hours 6 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,818.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.43 MB
Peak swap size 6.52 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:59:23 (15220): wrapper (7.9.26016): starting
15:59:23 (15220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
15:59:24 (15220): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:59:24 (15220): 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
18:52:25 (15220): C:/Windows/system32/cmd.exe exited; CPU time 7615.906250
18:52:25 (15220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 139501221 bytes.
Dumping objects ->
{3835268} normal block at 0x000001B6D6383910, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000001B6D6384010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001B6D6383FA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x000001B6D6383E50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001B6D6383D70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x000001B6D7FC31A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001B6D6370B80, 255 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) : {3835179} normal block at 0x000001B6D637D9C0, 8 bytes long.
 Data: <  &#145;&#214;&#182;   > 00 00 91 D6 B6 01 00 00 
{3834570} normal block at 0x000001B6D6370A40, 255 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 0x000001B6D637D7E0, 8 bytes long.
 Data: <@&#213;6&#214;&#182;   > 40 D5 36 D6 B6 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001B6D63707C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B6D6371F90, 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 0x000001B6D6385240, 16 bytes long.
 Data: < X8&#214;&#182;           > 08 58 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B6D6384C50, 16 bytes long.
 Data: <&#224;W8&#214;&#182;           > E0 57 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B6D6380760, 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 0x000001B6D6384D40, 16 bytes long.
 Data: <&#184;W8&#214;&#182;           > B8 57 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B6D63851F0, 16 bytes long.
 Data: < W8&#214;&#182;           > 90 57 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B6D6384A70, 16 bytes long.
 Data: <hW8&#214;&#182;           > 68 57 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B6D63845C0, 16 bytes long.
 Data: <@W8&#214;&#182;           > 40 57 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B6D6383EC0, 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 0x000001B6D6385470, 16 bytes long.
 Data: <(&#252;6&#214;&#182;           > 28 FC 36 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B6D6380A60, 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 0x000001B6D6385100, 16 bytes long.
 Data: < &#252;6&#214;&#182;           > 00 FC 36 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B6D63849D0, 16 bytes long.
 Data: <&#216;&#251;6&#214;&#182;           > D8 FB 36 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B6D6384BB0, 16 bytes long.
 Data: <&#176;&#251;6&#214;&#182;           > B0 FB 36 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B6D63852E0, 16 bytes long.
 Data: < &#251;6&#214;&#182;           > 88 FB 36 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B6D6385150, 16 bytes long.
 Data: <`&#251;6&#214;&#182;           > 60 FB 36 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B6D6384890, 16 bytes long.
 Data: <8&#251;6&#214;&#182;           > 38 FB 36 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B6D6380640, 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 0x000001B6D6384660, 16 bytes long.
 Data: < &#251;6&#214;&#182;           > 10 FB 36 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B6D636FB10, 320 bytes long.
 Data: <`F8&#214;&#182;   @ 8&#214;&#182;   > 60 46 38 D6 B6 01 00 00 40 06 38 D6 B6 01 00 00 
{271} normal block at 0x000001B6D6384F70, 16 bytes long.
 Data: < W8&#214;&#182;           > 20 57 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B6D6384DE0, 16 bytes long.
 Data: <&#248;V8&#214;&#182;           > F8 56 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B6D63806A0, 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 0x000001B6D63853D0, 16 bytes long.
 Data: <&#208;V8&#214;&#182;           > D0 56 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B6D6380FA0, 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 0x000001B6D6385290, 16 bytes long.
 Data: < V8&#214;&#182;           > 18 56 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B6D6384840, 16 bytes long.
 Data: <&#240;U8&#214;&#182;           > F0 55 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B6D6385380, 16 bytes long.
 Data: <&#200;U8&#214;&#182;           > C8 55 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B6D63851A0, 16 bytes long.
 Data: <&#160;U8&#214;&#182;           > A0 55 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B6D6384570, 16 bytes long.
 Data: <xU8&#214;&#182;           > 78 55 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B6D63847A0, 16 bytes long.
 Data: <PU8&#214;&#182;           > 50 55 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B6D6384700, 16 bytes long.
 Data: < <8&#214;&#182;           > 90 3C 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B6D6383C90, 40 bytes long.
 Data: < G8&#214;&#182;   &#160;1&#252;&#215;&#182;   > 00 47 38 D6 B6 01 00 00 A0 31 FC D7 B6 01 00 00 
{257} normal block at 0x000001B6D6384E80, 16 bytes long.
 Data: <0U8&#214;&#182;           > 30 55 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B6D6385330, 16 bytes long.
 Data: < U8&#214;&#182;           > 08 55 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B6D6380F40, 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 0x000001B6D63847F0, 16 bytes long.
 Data: <&#224;T8&#214;&#182;           > E0 54 38 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B6D63854E0, 992 bytes long.
 Data: <&#240;G8&#214;&#182;   @ 8&#214;&#182;   > F0 47 38 D6 B6 01 00 00 40 0F 38 D6 B6 01 00 00 
{89} normal block at 0x000001B6D6380940, 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 0x000001B6D637D470, 16 bytes long.
 Data: <&#176;&#196;6&#214;&#182;           > B0 C4 36 D6 B6 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001B6D636C4B0, 40 bytes long.
 Data: <p&#212;7&#214;&#182;   @	8&#214;&#182;   > 70 D4 37 D6 B6 01 00 00 40 09 38 D6 B6 01 00 00 
{66} normal block at 0x000001B6D637D790, 16 bytes long.
 Data: < &#234; &#163;&#247;           > 80 EA 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B6D637D650, 16 bytes long.
 Data: <@&#233; &#163;&#247;           > 40 E9 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B6D637D330, 16 bytes long.
 Data: <&#248;W &#163;&#247;           > F8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B6D637D830, 16 bytes long.
 Data: <&#216;W &#163;&#247;           > D8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B6D637D1A0, 16 bytes long.
 Data: <P  &#163;&#247;           > 50 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B6D637CF70, 16 bytes long.
 Data: <0  &#163;&#247;           > 30 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B6D637D5B0, 16 bytes long.
 Data: <&#224;  &#163;&#247;           > E0 02 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B6D637DCE0, 16 bytes long.
 Data: <   &#163;&#247;           > 10 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B6D637D2E0, 16 bytes long.
 Data: <p  &#163;&#247;           > 70 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B6D637DD30, 16 bytes long.
 Data: < &#192; &#163;&#247;           > 18 C0 0E A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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