Task 38618404

Name hif2a_2_A26_A16_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND1362_0
Workunit 31569904
Created 18 Apr 2026, 12:32:26 UTC
Sent 18 Apr 2026, 12:32:34 UTC
Report deadline 23 Apr 2026, 12:32:34 UTC
Received 19 Apr 2026, 3:39:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 2 hours 56 min 46 sec
CPU time 2 hours 40 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 479.96 MB
Peak swap size 12.78 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:23:51 (2088): wrapper (7.9.26016): starting
02:23:51 (2088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A16_0.pdb
QB_A26_A16_0.xml
QB_A26_A16.inpcrd
QB_A26_A16_input.yaml
QB_A26_A16.pdb
QB_A26_A16.prmtop
QB_A26_A16_sys.xml
run.bat
run.sh
02:23:52 (2088): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:23:52 (2088): 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:\BOINC\004\slots\2\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:\BOINC\004\slots\2\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
05:39:15 (2088): C:/Windows/system32/cmd.exe exited; CPU time 9623.828125
05:39:15 (2088): 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: 374080585 bytes.
Dumping objects ->
{3835245} normal block at 0x0000025671235DB0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x0000025672F6F3C0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x0000025672F6F180, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x0000025672F6EFA0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x0000025672F6F360, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x00000256712360C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000002567128AF70, 140 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) : {3835156} normal block at 0x000002567122CF60, 8 bytes long.
 Data: <  dqV   > 00 00 64 71 56 02 00 00 
{3834543} normal block at 0x000002567128A820, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000002567122CF10, 8 bytes long.
 Data: <p&#235;&#227;rV   > 70 EB E3 72 56 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000025671220900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025671222530, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000025671234CE0, 16 bytes long.
 Data: <&#168;d#qV           > A8 64 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025671234A10, 16 bytes long.
 Data: < d#qV           > 80 64 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025671230630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000025671234920, 16 bytes long.
 Data: <Xd#qV           > 58 64 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000256712348D0, 16 bytes long.
 Data: <0d#qV           > 30 64 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025671234880, 16 bytes long.
 Data: < d#qV           > 08 64 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025671234740, 16 bytes long.
 Data: <&#224;c#qV           > E0 63 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025671235AA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x00000256712346F0, 16 bytes long.
 Data: < &#178;!qV           > 98 B2 21 71 56 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025671230B10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x00000256712349C0, 16 bytes long.
 Data: <p&#178;!qV           > 70 B2 21 71 56 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025671234C90, 16 bytes long.
 Data: <H&#178;!qV           > 48 B2 21 71 56 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025671234FB0, 16 bytes long.
 Data: < &#178;!qV           > 20 B2 21 71 56 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025671235370, 16 bytes long.
 Data: <&#248;&#177;!qV           > F8 B1 21 71 56 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025671235050, 16 bytes long.
 Data: <&#208;&#177;!qV           > D0 B1 21 71 56 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000256712346A0, 16 bytes long.
 Data: <&#168;&#177;!qV           > A8 B1 21 71 56 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000256712304B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000025671235460, 16 bytes long.
 Data: < &#177;!qV           > 80 B1 21 71 56 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002567121B180, 320 bytes long.
 Data: <`T#qV   &#176; #qV   > 60 54 23 71 56 02 00 00 B0 04 23 71 56 02 00 00 
{266} normal block at 0x00000256712347E0, 16 bytes long.
 Data: <&#192;c#qV           > C0 63 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000256712351E0, 16 bytes long.
 Data: < c#qV           > 98 63 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000256712310B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000025671234F60, 16 bytes long.
 Data: <pc#qV           > 70 63 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025671230810, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000025671234E70, 16 bytes long.
 Data: <&#184;b#qV           > B8 62 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025671234830, 16 bytes long.
 Data: < b#qV           > 90 62 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025671235500, 16 bytes long.
 Data: <hb#qV           > 68 62 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000256712352D0, 16 bytes long.
 Data: <@b#qV           > 40 62 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000256712354B0, 16 bytes long.
 Data: < b#qV           > 18 62 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025671234BA0, 16 bytes long.
 Data: <&#240;a#qV           > F0 61 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000256712350F0, 16 bytes long.
 Data: <&#208;\#qV           > D0 5C 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025671235CD0, 40 bytes long.
 Data: <&#240;P#qV   &#192;`#qV   > F0 50 23 71 56 02 00 00 C0 60 23 71 56 02 00 00 
{252} normal block at 0x0000025671234650, 16 bytes long.
 Data: <&#208;a#qV           > D0 61 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000256712345B0, 16 bytes long.
 Data: <&#168;a#qV           > A8 61 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000025671230750, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000025671235410, 16 bytes long.
 Data: < a#qV           > 80 61 23 71 56 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000025671236180, 992 bytes long.
 Data: < T#qV   P #qV   > 10 54 23 71 56 02 00 00 50 07 23 71 56 02 00 00 
{84} normal block at 0x0000025671230FF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000002567122D500, 16 bytes long.
 Data: < Y"qV           > 80 59 22 71 56 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000025671225980, 40 bytes long.
 Data: < &#213;"qV   &#240; #qV   > 00 D5 22 71 56 02 00 00 F0 0F 23 71 56 02 00 00 
{61} normal block at 0x000002567122D2D0, 16 bytes long.
 Data: < &#234;&#164;&#209;&#247;           > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002567122CE70, 16 bytes long.
 Data: <@&#233;&#164;&#209;&#247;           > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002567122D230, 16 bytes long.
 Data: <&#248;W&#161;&#209;&#247;           > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002567122D370, 16 bytes long.
 Data: <&#216;W&#161;&#209;&#247;           > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002567122DA00, 16 bytes long.
 Data: <P &#161;&#209;&#247;           > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002567122D460, 16 bytes long.
 Data: <0 &#161;&#209;&#247;           > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002567122CDD0, 16 bytes long.
 Data: <&#224; &#161;&#209;&#247;           > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002567122D4B0, 16 bytes long.
 Data: <  &#161;&#209;&#247;           > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002567122D780, 16 bytes long.
 Data: <p &#161;&#209;&#247;           > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002567122D1E0, 16 bytes long.
 Data: < &#192;&#159;&#209;&#247;           > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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