Task 38605639

Name tnks2_A23_A13_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND3998_0
Workunit 31559486
Created 13 Apr 2026, 23:02:02 UTC
Sent 13 Apr 2026, 23:02:05 UTC
Report deadline 18 Apr 2026, 23:02:05 UTC
Received 14 Apr 2026, 20:43:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 3 hours 32 min 17 sec
CPU time 3 hours 32 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 547.48 MB
Peak swap size 9.63 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:46:09 (1776): wrapper (7.9.26016): starting
17:46:09 (1776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A13_0.pdb
QB_A23_A13_0.xml
QB_A23_A13.inpcrd
QB_A23_A13_input.yaml
QB_A23_A13.pdb
QB_A23_A13.prmtop
QB_A23_A13_sys.xml
run.bat
run.sh
17:46:14 (1776): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:46:17 (1776): 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\1\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\1\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
22:42:11 (1776): C:/Windows/system32/cmd.exe exited; CPU time 12737.515625
22:42:11 (1776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 185624167 bytes.
Dumping objects ->
{3835251} normal block at 0x000002138EC34650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000002138CE60310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000002138CE60230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000002138CE601C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000002138CE604D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000002138EBA5000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000002138EC03F50, 235 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) : {3835161} normal block at 0x000002138CE5D360, 8 bytes long.
 Data: <  (     > 00 00 28 8D 13 02 00 00 
{3834559} normal block at 0x000002138CF3EEB0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002138CE5DF40, 8 bytes long.
 Data: <@&#168;&#232;&#140;    > 40 A8 E8 8C 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002138CE51070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002138CE51CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002138CE65AD0, 16 bytes long.
 Data: <8f&#230;&#140;            > 38 66 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002138CE65530, 16 bytes long.
 Data: < f&#230;&#140;            > 10 66 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002138CE614E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002138CE654E0, 16 bytes long.
 Data: <&#232;e&#230;&#140;            > E8 65 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002138CE65E40, 16 bytes long.
 Data: <&#192;e&#230;&#140;            > C0 65 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002138CE65940, 16 bytes long.
 Data: < e&#230;&#140;            > 98 65 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002138CE65A80, 16 bytes long.
 Data: <pe&#230;&#140;            > 70 65 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002138CE602A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002138CE658F0, 16 bytes long.
 Data: <&#216;&#242;&#228;&#140;            > D8 F2 E4 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002138CE61840, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002138CE65800, 16 bytes long.
 Data: <&#176;&#242;&#228;&#140;            > B0 F2 E4 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002138CE65FD0, 16 bytes long.
 Data: < &#242;&#228;&#140;            > 88 F2 E4 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002138CE658A0, 16 bytes long.
 Data: <`&#242;&#228;&#140;            > 60 F2 E4 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002138CE65DA0, 16 bytes long.
 Data: <8&#242;&#228;&#140;            > 38 F2 E4 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002138CE66160, 16 bytes long.
 Data: < &#242;&#228;&#140;            > 10 F2 E4 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002138CE65C60, 16 bytes long.
 Data: <&#232;&#241;&#228;&#140;            > E8 F1 E4 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002138CE60E20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002138CE65EE0, 16 bytes long.
 Data: <&#192;&#241;&#228;&#140;            > C0 F1 E4 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002138CE4F1C0, 320 bytes long.
 Data: <&#224;^&#230;&#140;      &#230;&#140;    > E0 5E E6 8C 13 02 00 00 20 0E E6 8C 13 02 00 00 
{273} normal block at 0x000002138CE65490, 16 bytes long.
 Data: <Pe&#230;&#140;            > 50 65 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002138CE653F0, 16 bytes long.
 Data: <(e&#230;&#140;            > 28 65 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002138CE613C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002138CE66110, 16 bytes long.
 Data: < e&#230;&#140;            > 00 65 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002138CE61540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002138CE657B0, 16 bytes long.
 Data: <Hd&#230;&#140;            > 48 64 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002138CE65B70, 16 bytes long.
 Data: < d&#230;&#140;            > 20 64 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002138CE660C0, 16 bytes long.
 Data: <&#248;c&#230;&#140;            > F8 63 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002138CE65A30, 16 bytes long.
 Data: <&#208;c&#230;&#140;            > D0 63 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002138CE66020, 16 bytes long.
 Data: <&#168;c&#230;&#140;            > A8 63 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002138CE65DF0, 16 bytes long.
 Data: < c&#230;&#140;            > 80 63 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002138CE659E0, 16 bytes long.
 Data: <&#176; &#230;&#140;            > B0 05 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002138CE605B0, 40 bytes long.
 Data: <&#224;Y&#230;&#140;     P&#186;&#142;    > E0 59 E6 8C 13 02 00 00 00 50 BA 8E 13 02 00 00 
{259} normal block at 0x000002138CE65990, 16 bytes long.
 Data: <`c&#230;&#140;            > 60 63 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002138CE66250, 16 bytes long.
 Data: <8c&#230;&#140;            > 38 63 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002138CE60FA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002138CE65850, 16 bytes long.
 Data: < c&#230;&#140;            > 10 63 E6 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002138CE66310, 992 bytes long.
 Data: <PX&#230;&#140;    &#160; &#230;&#140;    > 50 58 E6 8C 13 02 00 00 A0 0F E6 8C 13 02 00 00 
{91} normal block at 0x000002138CE61420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002138CE5D130, 16 bytes long.
 Data: <P&#193;&#228;&#140;            > 50 C1 E4 8C 13 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002138CE4C150, 40 bytes long.
 Data: <0&#209;&#229;&#140;      &#230;&#140;    > 30 D1 E5 8C 13 02 00 00 20 14 E6 8C 13 02 00 00 
{68} normal block at 0x000002138CE5D310, 16 bytes long.
 Data: < &#234;|&#174;&#246;           > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002138CE5D2C0, 16 bytes long.
 Data: <@&#233;|&#174;&#246;           > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002138CE5DF90, 16 bytes long.
 Data: <&#248;Wy&#174;&#246;           > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002138CE5DBD0, 16 bytes long.
 Data: <&#216;Wy&#174;&#246;           > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002138CE5D720, 16 bytes long.
 Data: <P y&#174;&#246;           > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002138CE5D680, 16 bytes long.
 Data: <0 y&#174;&#246;           > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002138CE5D860, 16 bytes long.
 Data: <&#224; y&#174;&#246;           > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002138CE5DEF0, 16 bytes long.
 Data: <  y&#174;&#246;           > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002138CE5D7C0, 16 bytes long.
 Data: <p y&#174;&#246;           > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002138CE5DE00, 16 bytes long.
 Data: < &#192;w&#174;&#246;           > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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