Task 38614434

Name hif2a_2_A02_A17_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND3315_0
Workunit 31566798
Created 17 Apr 2026, 13:37:01 UTC
Sent 17 Apr 2026, 13:37:09 UTC
Report deadline 22 Apr 2026, 13:37:09 UTC
Received 18 Apr 2026, 14:17:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624705
Run time 7 hours 15 min
CPU time 5 hours 54 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,825.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 405.71 MB
Peak swap size 6.40 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:11:55 (10848): wrapper (7.9.26016): starting
16:11:55 (10848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A17_0.pdb
QB_A02_A17_0.xml
QB_A02_A17.inpcrd
QB_A02_A17_input.yaml
QB_A02_A17.pdb
QB_A02_A17.prmtop
QB_A02_A17_sys.xml
run.bat
run.sh
16:11:56 (10848): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:11:56 (10848): 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:\Bonic\Data\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 'D:\Bonic\Data\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835171} normal block at 0x0000023CFCB6B390, 8 bytes long.
 Data: <    <   > 00 00 B4 FC 3C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x0000023CFCB5BFE0, 1080 bytes long.
 Data: <H)              > 48 29 00 00 CD CD CD CD 80 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000023CFCB60090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:07:01 (6360): wrapper (7.9.26016): starting
09:07:01 (6360): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\Bonic\Data\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
16:16:59 (6360): C:/Windows/system32/cmd.exe exited; CPU time 21253.484375
16:16:59 (6360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 275355935 bytes.
Dumping objects ->
{3849942} normal block at 0x00000148737D0260, 48 bytes long.
 Data: <PATH=D:\Bonic\Da> 50 41 54 48 3D 44 3A 5C 42 6F 6E 69 63 5C 44 61 
{3849931} normal block at 0x0000014873892F20, 32 bytes long.
 Data: <HOME=D:\Bonic\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 6E 69 63 5C 44 61 
{3849920} normal block at 0x0000014873892D40, 32 bytes long.
 Data: <TMP=D:\Bonic\Dat> 54 4D 50 3D 44 3A 5C 42 6F 6E 69 63 5C 44 61 74 
{3849909} normal block at 0x0000014873893A00, 32 bytes long.
 Data: <TEMP=D:\Bonic\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 6E 69 63 5C 44 61 
{3849898} normal block at 0x0000014873892680, 32 bytes long.
 Data: <TMPDIR=D:\Bonic\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 6E 69 63 5C 
{3849867} normal block at 0x0000014871D611B0, 48 bytes long.
 Data: <PATH=D:\Bonic\Da> 50 41 54 48 3D 44 3A 5C 42 6F 6E 69 63 5C 44 61 
..\api\boinc_api.cpp(309) : {3849854} normal block at 0x0000014871D5AF90, 8 bytes long.
 Data: <  &#150;sH   > 00 00 96 73 48 01 00 00 
{3848630} normal block at 0x0000014871D5AAE0, 8 bytes long.
 Data: <  }sH   > 20 17 7D 73 48 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000014871D4EFA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014871D4ABC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000014871D62900, 16 bytes long.
 Data: < ?&#214;qH           > 98 3F D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014871D62B80, 16 bytes long.
 Data: <p?&#214;qH           > 70 3F D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014871D5EA30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000014871D628B0, 16 bytes long.
 Data: <H?&#214;qH           > 48 3F D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014871D635D0, 16 bytes long.
 Data: < ?&#214;qH           > 20 3F D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014871D62EA0, 16 bytes long.
 Data: <&#248;>&#214;qH           > F8 3E D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014871D63350, 16 bytes long.
 Data: <&#208;>&#214;qH           > D0 3E D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014871D61370, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000014871D63800, 16 bytes long.
 Data: < &#219;&#212;qH           > 08 DB D4 71 48 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014871D5DFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000014871D62D10, 16 bytes long.
 Data: <&#224;&#218;&#212;qH           > E0 DA D4 71 48 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014871D63030, 16 bytes long.
 Data: <&#184;&#218;&#212;qH           > B8 DA D4 71 48 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014871D62E50, 16 bytes long.
 Data: < &#218;&#212;qH           > 90 DA D4 71 48 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014871D636C0, 16 bytes long.
 Data: <h&#218;&#212;qH           > 68 DA D4 71 48 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014871D632B0, 16 bytes long.
 Data: <@&#218;&#212;qH           > 40 DA D4 71 48 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014871D62CC0, 16 bytes long.
 Data: < &#218;&#212;qH           > 18 DA D4 71 48 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014871D5E130, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000014871D63260, 16 bytes long.
 Data: <&#240;&#217;&#212;qH           > F0 D9 D4 71 48 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014871D4D9F0, 320 bytes long.
 Data: <`2&#214;qH   0&#225;&#213;qH   > 60 32 D6 71 48 01 00 00 30 E1 D5 71 48 01 00 00 
{269} normal block at 0x0000014871D62AE0, 16 bytes long.
 Data: <&#176;>&#214;qH           > B0 3E D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014871D633F0, 16 bytes long.
 Data: < >&#214;qH           > 88 3E D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014871D5EB50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000014871D63580, 16 bytes long.
 Data: <`>&#214;qH           > 60 3E D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014871D5E8B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000014871D62DB0, 16 bytes long.
 Data: <&#168;=&#214;qH           > A8 3D D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014871D62E00, 16 bytes long.
 Data: < =&#214;qH           > 80 3D D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014871D63440, 16 bytes long.
 Data: <X=&#214;qH           > 58 3D D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014871D63210, 16 bytes long.
 Data: <0=&#214;qH           > 30 3D D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014871D637B0, 16 bytes long.
 Data: < =&#214;qH           > 08 3D D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014871D62FE0, 16 bytes long.
 Data: <&#224;<&#214;qH           > E0 3C D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014871D62A40, 16 bytes long.
 Data: <  &#214;qH           > 90 12 D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000014871D61290, 40 bytes long.
 Data: <@*&#214;qH   &#176; &#214;qH   > 40 2A D6 71 48 01 00 00 B0 11 D6 71 48 01 00 00 
{255} normal block at 0x0000014871D62A90, 16 bytes long.
 Data: <&#192;<&#214;qH           > C0 3C D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000014871D63300, 16 bytes long.
 Data: < <&#214;qH           > 98 3C D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000014871D5EAF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000014871D62C70, 16 bytes long.
 Data: <p<&#214;qH           > 70 3C D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000014871D63C70, 992 bytes long.
 Data: <p,&#214;qH   &#240;&#234;&#213;qH   > 70 2C D6 71 48 01 00 00 F0 EA D5 71 48 01 00 00 
{87} normal block at 0x0000014871D5ECD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000014871D5AC70, 16 bytes long.
 Data: <&#192; &#214;qH           > C0 14 D6 71 48 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000014871D614C0, 40 bytes long.
 Data: <p&#172;&#213;qH   &#208;&#236;&#213;qH   > 70 AC D5 71 48 01 00 00 D0 EC D5 71 48 01 00 00 
{64} normal block at 0x0000014871D5B350, 16 bytes long.
 Data: < &#234;fr&#246;           > 80 EA 66 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014871D5B3A0, 16 bytes long.
 Data: <@&#233;fr&#246;           > 40 E9 66 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014871D5A630, 16 bytes long.
 Data: <&#248;Wcr&#246;           > F8 57 63 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014871D5A5E0, 16 bytes long.
 Data: <&#216;Wcr&#246;           > D8 57 63 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014871D5B2B0, 16 bytes long.
 Data: <P cr&#246;           > 50 04 63 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000014871D5A810, 16 bytes long.
 Data: <0 cr&#246;           > 30 04 63 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000014871D5AF40, 16 bytes long.
 Data: <&#224; cr&#246;           > E0 02 63 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000014871D5A720, 16 bytes long.
 Data: <  cr&#246;           > 10 04 63 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000014871D5ADB0, 16 bytes long.
 Data: <p cr&#246;           > 70 04 63 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000014871D5B440, 16 bytes long.
 Data: < &#192;ar&#246;           > 18 C0 61 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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