Task 38608870

Name tnks2_A01_A11_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND6567_0
Workunit 31562057
Created 14 Apr 2026, 19:07:48 UTC
Sent 14 Apr 2026, 19:07:52 UTC
Report deadline 19 Apr 2026, 19:07:52 UTC
Received 15 Apr 2026, 11:00:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639933
Run time 5 hours 56 min
CPU time 5 hours 15 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,204.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 532.16 MB
Peak swap size 6.61 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:04:11 (9152): wrapper (7.9.26016): starting
07:04:11 (9152): 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
07:04:13 (9152): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:04:13 (9152): 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\22\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\22\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
12:58:39 (9152): C:/Windows/system32/cmd.exe exited; CPU time 18911.218750
12:58:39 (9152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 316478429 bytes.
Dumping objects ->
{3835300} normal block at 0x000001A5C565D420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001A5C565E0D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001A5C565DFF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835267} normal block at 0x000001A5C565D490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001A5C3B200A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835225} normal block at 0x000001A5C56AA300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001A5C56BEF70, 102 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) : {3835211} normal block at 0x000001A5C3B1D8B0, 8 bytes long.
 Data: <  &#231;&#195;&#165;   > 00 00 E7 C3 A5 01 00 00 
{3834578} normal block at 0x000001A5C56BED60, 102 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 0x000001A5C3B1D6D0, 8 bytes long.
 Data: < &#215;&#176;&#195;&#165;   > 00 D7 B0 C3 A5 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A5C3B11980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A5C3B0EDC0, 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 0x000001A5C3B257E0, 16 bytes long.
 Data: <&#200;e&#178;&#195;&#165;           > C8 65 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A5C3B25560, 16 bytes long.
 Data: <&#160;e&#178;&#195;&#165;           > A0 65 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A5C3B21290, 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 0x000001A5C3B25E70, 16 bytes long.
 Data: <xe&#178;&#195;&#165;           > 78 65 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A5C3B25740, 16 bytes long.
 Data: <Pe&#178;&#195;&#165;           > 50 65 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A5C3B25DD0, 16 bytes long.
 Data: <(e&#178;&#195;&#165;           > 28 65 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A5C3B26230, 16 bytes long.
 Data: < e&#178;&#195;&#165;           > 00 65 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A5C3B20180, 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 0x000001A5C3B25FB0, 16 bytes long.
 Data: <&#184;&#180;&#176;&#195;&#165;           > B8 B4 B0 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A5C3B20B70, 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 0x000001A5C3B25970, 16 bytes long.
 Data: < &#180;&#176;&#195;&#165;           > 90 B4 B0 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A5C3B25D80, 16 bytes long.
 Data: <h&#180;&#176;&#195;&#165;           > 68 B4 B0 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A5C3B25B50, 16 bytes long.
 Data: <@&#180;&#176;&#195;&#165;           > 40 B4 B0 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A5C3B25470, 16 bytes long.
 Data: < &#180;&#176;&#195;&#165;           > 18 B4 B0 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A5C3B25D30, 16 bytes long.
 Data: <&#240;&#179;&#176;&#195;&#165;           > F0 B3 B0 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A5C3B260A0, 16 bytes long.
 Data: <&#200;&#179;&#176;&#195;&#165;           > C8 B3 B0 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A5C3B21230, 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 0x000001A5C3B25420, 16 bytes long.
 Data: <&#160;&#179;&#176;&#195;&#165;           > A0 B3 B0 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A5C3B0B3A0, 320 bytes long.
 Data: < T&#178;&#195;&#165;   0 &#178;&#195;&#165;   > 20 54 B2 C3 A5 01 00 00 30 12 B2 C3 A5 01 00 00 
{276} normal block at 0x000001A5C3B25CE0, 16 bytes long.
 Data: <&#224;d&#178;&#195;&#165;           > E0 64 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A5C3B25AB0, 16 bytes long.
 Data: <&#184;d&#178;&#195;&#165;           > B8 64 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A5C3B211D0, 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 0x000001A5C3B25B00, 16 bytes long.
 Data: < d&#178;&#195;&#165;           > 90 64 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A5C3B20F30, 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 0x000001A5C3B25BA0, 16 bytes long.
 Data: <&#216;c&#178;&#195;&#165;           > D8 63 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A5C3B25F60, 16 bytes long.
 Data: <&#176;c&#178;&#195;&#165;           > B0 63 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A5C3B261E0, 16 bytes long.
 Data: < c&#178;&#195;&#165;           > 88 63 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A5C3B25E20, 16 bytes long.
 Data: <`c&#178;&#195;&#165;           > 60 63 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A5C3B25C90, 16 bytes long.
 Data: <8c&#178;&#195;&#165;           > 38 63 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A5C3B25F10, 16 bytes long.
 Data: < c&#178;&#195;&#165;           > 10 63 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A5C3B25380, 16 bytes long.
 Data: <  &#178;&#195;&#165;           > 10 01 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A5C3B20110, 40 bytes long.
 Data: < S&#178;&#195;&#165;    &#163;j&#197;&#165;   > 80 53 B2 C3 A5 01 00 00 00 A3 6A C5 A5 01 00 00 
{262} normal block at 0x000001A5C3B26190, 16 bytes long.
 Data: <&#240;b&#178;&#195;&#165;           > F0 62 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A5C3B252E0, 16 bytes long.
 Data: <&#200;b&#178;&#195;&#165;           > C8 62 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A5C3B21170, 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 0x000001A5C3B25650, 16 bytes long.
 Data: <&#160;b&#178;&#195;&#165;           > A0 62 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A5C3B262A0, 992 bytes long.
 Data: <PV&#178;&#195;&#165;   p &#178;&#195;&#165;   > 50 56 B2 C3 A5 01 00 00 70 11 B2 C3 A5 01 00 00 
{94} normal block at 0x000001A5C3B210B0, 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 0x000001A5C3B1D0E0, 16 bytes long.
 Data: <  &#178;&#195;&#165;           > 20 04 B2 C3 A5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A5C3B20420, 40 bytes long.
 Data: <&#224;&#208;&#177;&#195;&#165;   &#176; &#178;&#195;&#165;   > E0 D0 B1 C3 A5 01 00 00 B0 10 B2 C3 A5 01 00 00 
{71} normal block at 0x000001A5C3B1CF50, 16 bytes long.
 Data: < &#234;t &#247;           > 80 EA 74 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A5C3B1D270, 16 bytes long.
 Data: <@&#233;t &#247;           > 40 E9 74 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A5C3B1D180, 16 bytes long.
 Data: <&#248;Wq &#247;           > F8 57 71 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A5C3B1D4F0, 16 bytes long.
 Data: <&#216;Wq &#247;           > D8 57 71 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A5C3B1CF00, 16 bytes long.
 Data: <P q &#247;           > 50 04 71 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A5C3B1CEB0, 16 bytes long.
 Data: <0 q &#247;           > 30 04 71 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A5C3B1D220, 16 bytes long.
 Data: <&#224; q &#247;           > E0 02 71 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A5C3B1D090, 16 bytes long.
 Data: <  q &#247;           > 10 04 71 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A5C3B1D130, 16 bytes long.
 Data: <p q &#247;           > 70 04 71 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A5C3B1DD10, 16 bytes long.
 Data: < &#192;o &#247;           > 18 C0 6F 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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