Task 38610420

Name tnks2_A02_A18_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND2750_0
Workunit 31563328
Created 15 Apr 2026, 9:46:28 UTC
Sent 15 Apr 2026, 9:46:37 UTC
Report deadline 20 Apr 2026, 9:46:37 UTC
Received 15 Apr 2026, 15:16:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640660
Run time 2 hours 55 min 18 sec
CPU time 2 hours 55 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,588.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 540.13 MB
Peak swap size 9.76 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:16:45 (29360): wrapper (7.9.26016): starting
14:16:45 (29360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A18_0.pdb
QB_A02_A18_0.xml
QB_A02_A18.inpcrd
QB_A02_A18_input.yaml
QB_A02_A18.pdb
QB_A02_A18.prmtop
QB_A02_A18_sys.xml
run.bat
run.sh
14:16:46 (29360): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:16:46 (29360): 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
17:15:44 (29360): C:/Windows/system32/cmd.exe exited; CPU time 10518.875000
17:15:44 (29360): 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: 190132469 bytes.
Dumping objects ->
{3835196} normal block at 0x000001FE831EDFC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001FE831EE0A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001FE81405720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835163} normal block at 0x000001FE814056B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x000001FE814055D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835121} normal block at 0x000001FE83239A30, 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) : {3835108} normal block at 0x000001FE813FE150, 8 bytes long.
 Data: <  &#172; &#254;   > 00 00 AC 81 FE 01 00 00 
{3833961} normal block at 0x000001FE813FDCF0, 8 bytes long.
 Data: <&#208;&#211;> &#254;   > D0 D3 3E 81 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FE813F26D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FE813F10F0, 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 0x000001FE814064B0, 16 bytes long.
 Data: <hp@ &#254;           > 68 70 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FE81406CD0, 16 bytes long.
 Data: <@p@ &#254;           > 40 70 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FE813FFEC0, 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 0x000001FE81406460, 16 bytes long.
 Data: < p@ &#254;           > 18 70 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FE81406910, 16 bytes long.
 Data: <&#240;o@ &#254;           > F0 6F 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FE81406320, 16 bytes long.
 Data: <&#200;o@ &#254;           > C8 6F 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FE814065A0, 16 bytes long.
 Data: <&#160;o@ &#254;           > A0 6F 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FE814051E0, 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 0x000001FE81406410, 16 bytes long.
 Data: <  @ &#254;           > 98 12 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FE81400760, 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 0x000001FE814063C0, 16 bytes long.
 Data: <p @ &#254;           > 70 12 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FE81405DD0, 16 bytes long.
 Data: <H @ &#254;           > 48 12 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE81405E20, 16 bytes long.
 Data: <  @ &#254;           > 20 12 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FE81406C80, 16 bytes long.
 Data: <&#248; @ &#254;           > F8 11 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FE81406C30, 16 bytes long.
 Data: <&#208; @ &#254;           > D0 11 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FE814066E0, 16 bytes long.
 Data: <&#168; @ &#254;           > A8 11 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FE81400400, 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 0x000001FE81406AF0, 16 bytes long.
 Data: <  @ &#254;           > 80 11 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FE81401180, 320 bytes long.
 Data: <&#240;j@ &#254;     @ &#254;   > F0 6A 40 81 FE 01 00 00 00 04 40 81 FE 01 00 00 
{276} normal block at 0x000001FE81405F60, 16 bytes long.
 Data: < o@ &#254;           > 80 6F 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FE81405F10, 16 bytes long.
 Data: <Xo@ &#254;           > 58 6F 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FE813FFFE0, 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 0x000001FE81406640, 16 bytes long.
 Data: <0o@ &#254;           > 30 6F 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FE81400640, 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 0x000001FE81405EC0, 16 bytes long.
 Data: <xn@ &#254;           > 78 6E 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FE814062D0, 16 bytes long.
 Data: <Pn@ &#254;           > 50 6E 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FE81406820, 16 bytes long.
 Data: <(n@ &#254;           > 28 6E 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FE81405E70, 16 bytes long.
 Data: < n@ &#254;           > 00 6E 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FE814060F0, 16 bytes long.
 Data: <&#216;m@ &#254;           > D8 6D 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FE81406500, 16 bytes long.
 Data: <&#176;m@ &#254;           > B0 6D 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FE81406A00, 16 bytes long.
 Data: <pQ@ &#254;           > 70 51 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FE81405170, 40 bytes long.
 Data: < j@ &#254;   0&#154;#&#131;&#254;   > 00 6A 40 81 FE 01 00 00 30 9A 23 83 FE 01 00 00 
{262} normal block at 0x000001FE81406050, 16 bytes long.
 Data: < m@ &#254;           > 90 6D 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FE81405D80, 16 bytes long.
 Data: <hm@ &#254;           > 68 6D 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FE813FFD40, 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 0x000001FE81406280, 16 bytes long.
 Data: <@m@ &#254;           > 40 6D 40 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FE81406D40, 992 bytes long.
 Data: < b@ &#254;   @&#253;? &#254;   > 80 62 40 81 FE 01 00 00 40 FD 3F 81 FE 01 00 00 
{94} normal block at 0x000001FE813FF980, 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 0x000001FE813FE380, 16 bytes long.
 Data: < &#232;> &#254;           > 00 E8 3E 81 FE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001FE813EE800, 40 bytes long.
 Data: < &#227;? &#254;    &#249;? &#254;   > 80 E3 3F 81 FE 01 00 00 80 F9 3F 81 FE 01 00 00 
{71} normal block at 0x000001FE813FD750, 16 bytes long.
 Data: < &#234;&#196;T&#247;           > 80 EA C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FE813FDC50, 16 bytes long.
 Data: <@&#233;&#196;T&#247;           > 40 E9 C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FE813FD840, 16 bytes long.
 Data: <&#248;W&#193;T&#247;           > F8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FE813FDA70, 16 bytes long.
 Data: <&#216;W&#193;T&#247;           > D8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FE813FE100, 16 bytes long.
 Data: <P &#193;T&#247;           > 50 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FE813FE290, 16 bytes long.
 Data: <0 &#193;T&#247;           > 30 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FE813FDD90, 16 bytes long.
 Data: <&#224; &#193;T&#247;           > E0 02 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FE813FE330, 16 bytes long.
 Data: <  &#193;T&#247;           > 10 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FE813FD980, 16 bytes long.
 Data: <p &#193;T&#247;           > 70 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FE813FD8E0, 16 bytes long.
 Data: < &#192;&#191;T&#247;           > 18 C0 BF 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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