Task 38638733

Name BACE_A23_A22_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND9161_0
Workunit 31586473
Created 30 Apr 2026, 10:04:57 UTC
Sent 30 Apr 2026, 10:05:01 UTC
Report deadline 5 May 2026, 10:05:01 UTC
Received 30 Apr 2026, 15:45:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 561721
Run time 5 hours 25 min 47 sec
CPU time 5 hours 25 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,148.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.25 MB
Peak swap size 17.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
12:36:09 (30656): wrapper (7.9.26016): starting
12:36:09 (30656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A22_0.pdb
QB_A23_A22_0.xml
QB_A23_A22.inpcrd
QB_A23_A22_input.yaml
QB_A23_A22.pdb
QB_A23_A22.prmtop
QB_A23_A22_sys.xml
run.bat
run.sh
12:36:11 (30656): Library/usr/bin/tar.exe exited; CPU time 106.140625
12:36:11 (30656): 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
17:44:07 (30656): C:/Windows/system32/cmd.exe exited; CPU time 19441.656250
17:44:07 (30656): 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: 319899665 bytes.
Dumping objects ->
{3835628} normal block at 0x00000220764A9D70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x00000220764A9520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x00000220764A9830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x00000220764A97C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x00000220764A9EC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x0000022078358580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000002207836EB80, 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) : {3835539} normal block at 0x0000022076479620, 8 bytes long.
 Data: <  &#246;w    > 00 00 F6 77 20 02 00 00 
{3834719} normal block at 0x000002207836F940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000022076479080, 8 bytes long.
 Data: <p&#231;&x    > 70 E7 26 78 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002207647F3A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002207646B160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000022076486C60, 16 bytes long.
 Data: <HpHv            > 48 70 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022076485F90, 16 bytes long.
 Data: < pHv            > 20 70 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002207647DF20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000022076486490, 16 bytes long.
 Data: <&#248;oHv            > F8 6F 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022076486C10, 16 bytes long.
 Data: <&#208;oHv            > D0 6F 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022076485FE0, 16 bytes long.
 Data: <&#168;oHv            > A8 6F 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022076486440, 16 bytes long.
 Data: < oHv            > 80 6F 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002207647FC80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000022076486120, 16 bytes long.
 Data: <&#168;]Fv            > A8 5D 46 76 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002207647E880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000022076485F40, 16 bytes long.
 Data: < ]Fv            > 80 5D 46 76 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000220764866C0, 16 bytes long.
 Data: <X]Fv            > 58 5D 46 76 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022076486170, 16 bytes long.
 Data: <0]Fv            > 30 5D 46 76 20 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022076486350, 16 bytes long.
 Data: < ]Fv            > 08 5D 46 76 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022076485EF0, 16 bytes long.
 Data: <&#224;\Fv            > E0 5C 46 76 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000220764867B0, 16 bytes long.
 Data: <&#184;\Fv            > B8 5C 46 76 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002207647DE00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000220764862B0, 16 bytes long.
 Data: < \Fv            > 90 5C 46 76 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022076465C90, 320 bytes long.
 Data: <&#176;bHv     &#222;Gv    > B0 62 48 76 20 02 00 00 00 DE 47 76 20 02 00 00 
{279} normal block at 0x00000220764868F0, 16 bytes long.
 Data: <`oHv            > 60 6F 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022076486B20, 16 bytes long.
 Data: <8oHv            > 38 6F 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002207647E820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000022076486A30, 16 bytes long.
 Data: < oHv            > 10 6F 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002207647E460, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000022076486300, 16 bytes long.
 Data: <XnHv            > 58 6E 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022076486580, 16 bytes long.
 Data: <0nHv            > 30 6E 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000220764861C0, 16 bytes long.
 Data: < nHv            > 08 6E 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022076486710, 16 bytes long.
 Data: <&#224;mHv            > E0 6D 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022076486A80, 16 bytes long.
 Data: <&#184;mHv            > B8 6D 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022076486080, 16 bytes long.
 Data: < mHv            > 90 6D 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022076485E00, 16 bytes long.
 Data: < &#249;Gv            > 00 F9 47 76 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002207647F900, 40 bytes long.
 Data: < ^Hv     &#133;5x    > 00 5E 48 76 20 02 00 00 80 85 35 78 20 02 00 00 
{265} normal block at 0x0000022076486CB0, 16 bytes long.
 Data: <pmHv            > 70 6D 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022076486AD0, 16 bytes long.
 Data: <HmHv            > 48 6D 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002207647EAC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000022076486670, 16 bytes long.
 Data: < mHv            > 20 6D 48 76 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022076486D20, 992 bytes long.
 Data: <pfHv    &#192;&#234;Gv    > 70 66 48 76 20 02 00 00 C0 EA 47 76 20 02 00 00 
{97} normal block at 0x000002207647E2E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000220764790D0, 16 bytes long.
 Data: <&#160;&#251;Gv            > A0 FB 47 76 20 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002207647FBA0, 40 bytes long.
 Data: <&#208; Gv    &#224;&#226;Gv    > D0 90 47 76 20 02 00 00 E0 E2 47 76 20 02 00 00 
{74} normal block at 0x0000022076479710, 16 bytes long.
 Data: < &#234;&#190;@&#246;           > 80 EA BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000220764793F0, 16 bytes long.
 Data: <@&#233;&#190;@&#246;           > 40 E9 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022076478FE0, 16 bytes long.
 Data: <&#248;W&#187;@&#246;           > F8 57 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022076479260, 16 bytes long.
 Data: <&#216;W&#187;@&#246;           > D8 57 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022076479F30, 16 bytes long.
 Data: <P &#187;@&#246;           > 50 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000220764795D0, 16 bytes long.
 Data: <0 &#187;@&#246;           > 30 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000220764793A0, 16 bytes long.
 Data: <&#224; &#187;@&#246;           > E0 02 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022076479EE0, 16 bytes long.
 Data: <  &#187;@&#246;           > 10 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022076479E40, 16 bytes long.
 Data: <p &#187;@&#246;           > 70 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022076479170, 16 bytes long.
 Data: < &#192;&#185;@&#246;           > 18 C0 B9 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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