Task 38645045

Name BACE_A32_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND5742_0
Workunit 31590171
Created 12 May 2026, 1:45:17 UTC
Sent 12 May 2026, 1:45:19 UTC
Report deadline 17 May 2026, 1:45:19 UTC
Received 14 May 2026, 19:25:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 11 hours 0 min 57 sec
CPU time 11 hours 0 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,814.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 608.99 MB
Peak swap size 12.77 GB
Peak disk usage 3.59 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:31:10 (15424): wrapper (7.9.26016): starting
10:31:10 (15424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
10:31:14 (15424): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:31:14 (15424): 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\3\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\3\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
21:23:43 (15424): C:/Windows/system32/cmd.exe exited; CPU time 39657.515625
21:23:43 (15424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 449470399 bytes.
Dumping objects ->
{3835249} normal block at 0x0000023541F60840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000023541F60920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000023541F611E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x0000023541F61170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000023541F61100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x000002354200BD20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000002354034EAF0, 120 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) : {3835160} normal block at 0x00000235402F7220, 8 bytes long.
 Data: <  -@5   > 00 00 2D 40 35 02 00 00 
{3834551} normal block at 0x000002354034E2B0, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000235402F70E0, 8 bytes long.
 Data: < &#247;4@5   > 10 F7 34 40 35 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000023540301130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000235402FC3D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000023540301FE0, 16 bytes long.
 Data: <&#216;70@5           > D8 37 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023540302A80, 16 bytes long.
 Data: <&#176;70@5           > B0 37 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000235402FC740, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000023540302850, 16 bytes long.
 Data: < 70@5           > 88 37 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000235403029E0, 16 bytes long.
 Data: <`70@5           > 60 37 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023540301F90, 16 bytes long.
 Data: <870@5           > 38 37 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023540302800, 16 bytes long.
 Data: < 70@5           > 10 37 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000235402FB310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000235403021C0, 16 bytes long.
 Data: <h&#195;/@5           > 68 C3 2F 40 35 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000235402FD1C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000023540302990, 16 bytes long.
 Data: <@&#195;/@5           > 40 C3 2F 40 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000235403027B0, 16 bytes long.
 Data: < &#195;/@5           > 18 C3 2F 40 35 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023540302490, 16 bytes long.
 Data: <&#240;&#194;/@5           > F0 C2 2F 40 35 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023540302D50, 16 bytes long.
 Data: <&#200;&#194;/@5           > C8 C2 2F 40 35 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023540301F40, 16 bytes long.
 Data: <&#160;&#194;/@5           > A0 C2 2F 40 35 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023540302DF0, 16 bytes long.
 Data: <x&#194;/@5           > 78 C2 2F 40 35 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000235402FC680, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000023540302DA0, 16 bytes long.
 Data: <P&#194;/@5           > 50 C2 2F 40 35 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000235402FC250, 320 bytes long.
 Data: <&#160;-0@5    &#198;/@5   > A0 2D 30 40 35 02 00 00 80 C6 2F 40 35 02 00 00 
{270} normal block at 0x00000235403026C0, 16 bytes long.
 Data: <&#240;60@5           > F0 36 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023540302D00, 16 bytes long.
 Data: <&#200;60@5           > C8 36 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000235402FC8C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000235403025D0, 16 bytes long.
 Data: <&#160;60@5           > A0 36 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000235402FC620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000023540302CB0, 16 bytes long.
 Data: <&#232;50@5           > E8 35 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023540302440, 16 bytes long.
 Data: <&#192;50@5           > C0 35 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023540302E40, 16 bytes long.
 Data: < 50@5           > 98 35 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000235403028F0, 16 bytes long.
 Data: <p50@5           > 70 35 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023540302E90, 16 bytes long.
 Data: <H50@5           > 48 35 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023540302C60, 16 bytes long.
 Data: < 50@5           > 20 35 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023540302170, 16 bytes long.
 Data: <p&#183;/@5           > 70 B7 2F 40 35 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000235402FB770, 40 bytes long.
 Data: <p!0@5    &#189; B5   > 70 21 30 40 35 02 00 00 20 BD 00 42 35 02 00 00 
{256} normal block at 0x00000235403028A0, 16 bytes long.
 Data: < 50@5           > 00 35 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023540302080, 16 bytes long.
 Data: <&#216;40@5           > D8 34 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000235402FD3A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000023540302710, 16 bytes long.
 Data: <&#176;40@5           > B0 34 30 40 35 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000235403034B0, 992 bytes long.
 Data: < '0@5   &#160;&#211;/@5   > 10 27 30 40 35 02 00 00 A0 D3 2F 40 35 02 00 00 
{88} normal block at 0x00000235402FD280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000235402F65F0, 16 bytes long.
 Data: <P&#177;/@5           > 50 B1 2F 40 35 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000235402FB150, 40 bytes long.
 Data: <&#240;e/@5    &#210;/@5   > F0 65 2F 40 35 02 00 00 80 D2 2F 40 35 02 00 00 
{65} normal block at 0x00000235402F6500, 16 bytes long.
 Data: < &#234;&#202;&#145;&#247;           > 80 EA CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000235402F7270, 16 bytes long.
 Data: <@&#233;&#202;&#145;&#247;           > 40 E9 CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000235402F6550, 16 bytes long.
 Data: <&#248;W&#199;&#145;&#247;           > F8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000235402F7090, 16 bytes long.
 Data: <&#216;W&#199;&#145;&#247;           > D8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000235402F7040, 16 bytes long.
 Data: <P &#199;&#145;&#247;           > 50 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000235402F6FF0, 16 bytes long.
 Data: <0 &#199;&#145;&#247;           > 30 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000235402F63C0, 16 bytes long.
 Data: <&#224; &#199;&#145;&#247;           > E0 02 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000235402F67D0, 16 bytes long.
 Data: <  &#199;&#145;&#247;           > 10 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000235402F6A50, 16 bytes long.
 Data: <p &#199;&#145;&#247;           > 70 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000235402F6D20, 16 bytes long.
 Data: < &#192;&#197;&#145;&#247;           > 18 C0 C5 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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