Task 38609619

Name tnks2_A21_A15_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND6243_0
Workunit 31562640
Created 15 Apr 2026, 1:17:19 UTC
Sent 15 Apr 2026, 1:17:32 UTC
Report deadline 20 Apr 2026, 1:17:32 UTC
Received 16 Apr 2026, 20:20:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550368
Run time 5 hours 13 min 39 sec
CPU time 4 hours 52 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,174.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 532.79 MB
Peak swap size 6.60 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:06:49 (125592): wrapper (7.9.26016): starting
03:06:49 (125592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A15_0.pdb
QB_A21_A15_0.xml
QB_A21_A15.inpcrd
QB_A21_A15_input.yaml
QB_A21_A15.pdb
QB_A21_A15.prmtop
QB_A21_A15_sys.xml
run.bat
run.sh
03:06:50 (125592): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:06:50 (125592): 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\16\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\16\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
08:19:17 (125592): C:/Windows/system32/cmd.exe exited; CPU time 17576.921875
08:19:17 (125592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 339925567 bytes.
Dumping objects ->
{3835281} normal block at 0x0000023753290DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000023753290840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000023753291090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x00000237532913A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000023753290AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x00000237534168A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835193} normal block at 0x00000237518370C0, 8 bytes long.
 Data: <   Q7   > 00 00 80 51 37 02 00 00 
{3833961} normal block at 0x0000023751837070, 8 bytes long.
 Data: <&#240;8JS7   > F0 38 4A 53 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023751841FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023751826570, 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 0x0000023751843F70, 16 bytes long.
 Data: <XG&#132;Q7           > 58 47 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023751843930, 16 bytes long.
 Data: <0G&#132;Q7           > 30 47 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002375183EBD0, 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 0x0000023751843660, 16 bytes long.
 Data: < G&#132;Q7           > 08 47 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023751843FC0, 16 bytes long.
 Data: <&#224;F&#132;Q7           > E0 46 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023751843890, 16 bytes long.
 Data: <&#184;F&#132;Q7           > B8 46 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023751843DE0, 16 bytes long.
 Data: < F&#132;Q7           > 90 46 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002375183BF80, 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 0x00000237518437F0, 16 bytes long.
 Data: < e&#130;Q7           > 08 65 82 51 37 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002375183DFD0, 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 0x0000023751843E80, 16 bytes long.
 Data: <&#224;d&#130;Q7           > E0 64 82 51 37 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023751843250, 16 bytes long.
 Data: <&#184;d&#130;Q7           > B8 64 82 51 37 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023751843A70, 16 bytes long.
 Data: < d&#130;Q7           > 90 64 82 51 37 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000237518434D0, 16 bytes long.
 Data: <hd&#130;Q7           > 68 64 82 51 37 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023751843200, 16 bytes long.
 Data: <@d&#130;Q7           > 40 64 82 51 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000237518431B0, 16 bytes long.
 Data: < d&#130;Q7           > 18 64 82 51 37 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002375183EB70, 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 0x00000237518437A0, 16 bytes long.
 Data: <&#240;c&#130;Q7           > F0 63 82 51 37 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000237518263F0, 320 bytes long.
 Data: <&#160;7&#132;Q7   p&#235;&#131;Q7   > A0 37 84 51 37 02 00 00 70 EB 83 51 37 02 00 00 
{276} normal block at 0x0000023751843A20, 16 bytes long.
 Data: <pF&#132;Q7           > 70 46 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023751843D40, 16 bytes long.
 Data: <HF&#132;Q7           > 48 46 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002375183E5D0, 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 0x0000023751843C00, 16 bytes long.
 Data: < F&#132;Q7           > 20 46 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002375183E7B0, 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 0x0000023751843D90, 16 bytes long.
 Data: <hE&#132;Q7           > 68 45 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023751843160, 16 bytes long.
 Data: <@E&#132;Q7           > 40 45 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023751843B60, 16 bytes long.
 Data: < E&#132;Q7           > 18 45 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023751843F20, 16 bytes long.
 Data: <&#240;D&#132;Q7           > F0 44 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023751843980, 16 bytes long.
 Data: <&#200;D&#132;Q7           > C8 44 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023751843ED0, 16 bytes long.
 Data: <&#160;D&#132;Q7           > A0 44 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000237518432A0, 16 bytes long.
 Data: <&#208;&#192;&#131;Q7           > D0 C0 83 51 37 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002375183C0D0, 40 bytes long.
 Data: <&#160;2&#132;Q7   &#160;hAS7   > A0 32 84 51 37 02 00 00 A0 68 41 53 37 02 00 00 
{262} normal block at 0x0000023751843AC0, 16 bytes long.
 Data: < D&#132;Q7           > 80 44 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023751843070, 16 bytes long.
 Data: <XD&#132;Q7           > 58 44 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002375183E870, 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 0x0000023751843E30, 16 bytes long.
 Data: <0D&#132;Q7           > 30 44 84 51 37 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023751844430, 992 bytes long.
 Data: <0>&#132;Q7   p&#232;&#131;Q7   > 30 3E 84 51 37 02 00 00 70 E8 83 51 37 02 00 00 
{94} normal block at 0x000002375183EB10, 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 0x0000023751837020, 16 bytes long.
 Data: <&#176;&#193;&#131;Q7           > B0 C1 83 51 37 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002375183C1B0, 40 bytes long.
 Data: < p&#131;Q7    &#235;&#131;Q7   > 20 70 83 51 37 02 00 00 10 EB 83 51 37 02 00 00 
{71} normal block at 0x0000023751836F80, 16 bytes long.
 Data: < &#234;&#199;w&#246;           > 80 EA C7 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023751837C00, 16 bytes long.
 Data: <@&#233;&#199;w&#246;           > 40 E9 C7 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023751837610, 16 bytes long.
 Data: <&#248;W&#196;w&#246;           > F8 57 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023751837D90, 16 bytes long.
 Data: <&#216;W&#196;w&#246;           > D8 57 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023751837480, 16 bytes long.
 Data: <P &#196;w&#246;           > 50 04 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000237518372F0, 16 bytes long.
 Data: <0 &#196;w&#246;           > 30 04 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023751837520, 16 bytes long.
 Data: <&#224; &#196;w&#246;           > E0 02 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000237518376B0, 16 bytes long.
 Data: <  &#196;w&#246;           > 10 04 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023751837200, 16 bytes long.
 Data: <p &#196;w&#246;           > 70 04 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023751837A70, 16 bytes long.
 Data: < &#192;&#194;w&#246;           > 18 C0 C2 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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