Task 38645066

Name tnks2_A23_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-1-6-RND7725_1
Workunit 31589541
Created 12 May 2026, 6:45:02 UTC
Sent 12 May 2026, 6:45:09 UTC
Report deadline 17 May 2026, 6:45:09 UTC
Received 12 May 2026, 11:07:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 3 hours 45 min 48 sec
CPU time 3 hours 45 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 553.31 MB
Peak swap size 12.92 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
00:22:20 (4888): wrapper (7.9.26016): starting
00:22:20 (4888): 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
00:22:22 (4888): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:22:22 (4888): 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\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 'C:\ProgramData\BOINC\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.
tar: run.log: file changed as we read it
04:06:51 (4888): C:/Windows/system32/cmd.exe exited; CPU time 13548.062500
04:06:51 (4888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 172051193 bytes.
Dumping objects ->
{3835322} normal block at 0x000002D2A6EEC900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000002D2A6EEC820, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000002D2A6EEC970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000002D2A5144D40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000002D2A5144C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x000002D2A6F37BC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000002D2A6F95D80, 155 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) : {3835233} normal block at 0x000002D2A513AE40, 8 bytes long.
 Data: <   &#165;&#210;   > 00 00 0C A5 D2 02 00 00 
{3834585} normal block at 0x000002D2A6F95920, 155 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 0x000002D2A513A9E0, 8 bytes long.
 Data: <&#176;&#227;&#228;&#166;&#210;   > B0 E3 E4 A6 D2 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002D2A5140D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002D2A5135FF0, 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 0x000002D2A5145620, 16 bytes long.
 Data: < f &#165;&#210;           > 88 66 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D2A51461B0, 16 bytes long.
 Data: <`f &#165;&#210;           > 60 66 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D2A513FC80, 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 0x000002D2A51456C0, 16 bytes long.
 Data: <8f &#165;&#210;           > 38 66 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D2A51455D0, 16 bytes long.
 Data: < f &#165;&#210;           > 10 66 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D2A51458A0, 16 bytes long.
 Data: <&#232;e &#165;&#210;           > E8 65 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D2A5145FD0, 16 bytes long.
 Data: <&#192;e &#165;&#210;           > C0 65 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D2A5144870, 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 0x000002D2A5145B70, 16 bytes long.
 Data: <8&#238; &#165;&#210;           > 38 EE 12 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D2A513FA40, 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 0x000002D2A5145F80, 16 bytes long.
 Data: < &#238; &#165;&#210;           > 10 EE 12 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D2A5145F30, 16 bytes long.
 Data: <&#232;&#237; &#165;&#210;           > E8 ED 12 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D2A5146160, 16 bytes long.
 Data: <&#192;&#237; &#165;&#210;           > C0 ED 12 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D2A51454E0, 16 bytes long.
 Data: < &#237; &#165;&#210;           > 98 ED 12 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D2A5145B20, 16 bytes long.
 Data: <p&#237; &#165;&#210;           > 70 ED 12 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D2A5145580, 16 bytes long.
 Data: <H&#237; &#165;&#210;           > 48 ED 12 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D2A51406A0, 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 0x000002D2A51462F0, 16 bytes long.
 Data: < &#237; &#165;&#210;           > 20 ED 12 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D2A512ED20, 320 bytes long.
 Data: <&#240;b &#165;&#210;   &#160;  &#165;&#210;   > F0 62 14 A5 D2 02 00 00 A0 06 14 A5 D2 02 00 00 
{276} normal block at 0x000002D2A5145800, 16 bytes long.
 Data: <&#160;e &#165;&#210;           > A0 65 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D2A5145D50, 16 bytes long.
 Data: <xe &#165;&#210;           > 78 65 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D2A513FFE0, 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 0x000002D2A5145850, 16 bytes long.
 Data: <Pe &#165;&#210;           > 50 65 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D2A513FC20, 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 0x000002D2A5145AD0, 16 bytes long.
 Data: < d &#165;&#210;           > 98 64 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D2A5145760, 16 bytes long.
 Data: <pd &#165;&#210;           > 70 64 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D2A5145A80, 16 bytes long.
 Data: <Hd &#165;&#210;           > 48 64 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D2A51460C0, 16 bytes long.
 Data: < d &#165;&#210;           > 20 64 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D2A5145990, 16 bytes long.
 Data: <&#248;c &#165;&#210;           > F8 63 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D2A51453F0, 16 bytes long.
 Data: <&#208;c &#165;&#210;           > D0 63 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D2A5145A30, 16 bytes long.
 Data: < H &#165;&#210;           > 00 48 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D2A5144800, 40 bytes long.
 Data: <0Z &#165;&#210;   &#192;{&#243;&#166;&#210;   > 30 5A 14 A5 D2 02 00 00 C0 7B F3 A6 D2 02 00 00 
{262} normal block at 0x000002D2A5145C10, 16 bytes long.
 Data: <&#176;c &#165;&#210;           > B0 63 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D2A5146200, 16 bytes long.
 Data: < c &#165;&#210;           > 88 63 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D2A513FF80, 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 0x000002D2A5145C60, 16 bytes long.
 Data: <`c &#165;&#210;           > 60 63 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D2A5146360, 992 bytes long.
 Data: <`\ &#165;&#210;    &#255; &#165;&#210;   > 60 5C 14 A5 D2 02 00 00 80 FF 13 A5 D2 02 00 00 
{94} normal block at 0x000002D2A5140400, 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 0x000002D2A513ADF0, 16 bytes long.
 Data: < G &#165;&#210;           > 90 47 14 A5 D2 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002D2A5144790, 40 bytes long.
 Data: <&#240;&#173; &#165;&#210;      &#165;&#210;   > F0 AD 13 A5 D2 02 00 00 00 04 14 A5 D2 02 00 00 
{71} normal block at 0x000002D2A513ABC0, 16 bytes long.
 Data: < &#234;&#237;&#182;&#247;           > 80 EA ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D2A513B570, 16 bytes long.
 Data: <@&#233;&#237;&#182;&#247;           > 40 E9 ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D2A513B0C0, 16 bytes long.
 Data: <&#248;W&#234;&#182;&#247;           > F8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D2A513AD50, 16 bytes long.
 Data: <&#216;W&#234;&#182;&#247;           > D8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D2A513B520, 16 bytes long.
 Data: <P &#234;&#182;&#247;           > 50 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D2A513AFD0, 16 bytes long.
 Data: <0 &#234;&#182;&#247;           > 30 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D2A513A7B0, 16 bytes long.
 Data: <&#224; &#234;&#182;&#247;           > E0 02 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D2A513AEE0, 16 bytes long.
 Data: <  &#234;&#182;&#247;           > 10 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D2A513B4D0, 16 bytes long.
 Data: <p &#234;&#182;&#247;           > 70 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D2A513AD00, 16 bytes long.
 Data: < &#192;&#232;&#182;&#247;           > 18 C0 E8 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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