Task 38645086

Name	BACE_A18_A07_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND1130_1
Workunit	31589784
Created	12 May 2026, 12:10:31 UTC
Sent	12 May 2026, 12:10:32 UTC
Report deadline	17 May 2026, 12:10:32 UTC
Received	12 May 2026, 16:12:48 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	618582
Run time	4 hours 1 min 49 sec
CPU time	4 hours 1 min 49 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	659.98 MB
Peak swap size	13.07 GB
Peak disk usage	3.02 GB
Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
05:13:01 (14088): wrapper (7.9.26016): starting
05:13:01 (14088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A07_0.pdb
QB_A18_A07_0.xml
QB_A18_A07.inpcrd
QB_A18_A07_input.yaml
QB_A18_A07.pdb
QB_A18_A07.prmtop
QB_A18_A07_sys.xml
run.bat
run.sh
05:13:03 (14088): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:13:03 (14088): 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\5\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\5\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
09:12:05 (14088): C:/Windows/system32/cmd.exe exited; CPU time 14509.500000
09:12:05 (14088): 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: 182376661 bytes.
Dumping objects ->
{3835322} normal block at 0x0000023E4552D230, 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 0x0000023E4552CBA0, 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 0x0000023E4552C740, 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 0x0000023E43804EB0, 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 0x0000023E43804D60, 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 0x0000023E4557AA40, 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 0x0000023E454A0D50, 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 0x0000023E437FA420, 8 bytes long.
 Data: <  vC>   > 00 00 76 43 3E 02 00 00 
{3834585} normal block at 0x0000023E454A0570, 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 0x0000023E437FA790, 8 bytes long.
 Data: <&#176;&#227;HE>   > B0 E3 48 45 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023E43801300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023E437F6450, 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 0x0000023E43805D40, 16 bytes long.
 Data: < g C>           > 18 67 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023E43805BB0, 16 bytes long.
 Data: <&#240;f C>           > F0 66 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023E437FFBF0, 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 0x0000023E43805750, 16 bytes long.
 Data: <&#200;f C>           > C8 66 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023E438056B0, 16 bytes long.
 Data: <&#160;f C>           > A0 66 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023E43805B10, 16 bytes long.
 Data: <xf C>           > 78 66 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E43806100, 16 bytes long.
 Data: <Pf C>           > 50 66 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E43804900, 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 0x0000023E438058E0, 16 bytes long.
 Data: <&#248;  C>           > F8 90 7F 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023E43800730, 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 0x0000023E43805660, 16 bytes long.
 Data: <&#208;  C>           > D0 90 7F 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023E438054D0, 16 bytes long.
 Data: <&#168;  C>           > A8 90 7F 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023E43805A70, 16 bytes long.
 Data: <   C>           > 80 90 7F 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E43805480, 16 bytes long.
 Data: <X  C>           > 58 90 7F 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E43805A20, 16 bytes long.
 Data: <0  C>           > 30 90 7F 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023E43805520, 16 bytes long.
 Data: <   C>           > 08 90 7F 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E437FF9B0, 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 0x0000023E43805430, 16 bytes long.
 Data: <&#224;  C>           > E0 8F 7F 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E437F8FE0, 320 bytes long.
 Data: <0T C>   &#176;&#249; C>   > 30 54 80 43 3E 02 00 00 B0 F9 7F 43 3E 02 00 00 
{276} normal block at 0x0000023E43805610, 16 bytes long.
 Data: <0f C>           > 30 66 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E438059D0, 16 bytes long.
 Data: < f C>           > 08 66 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023E43800130, 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 0x0000023E43805AC0, 16 bytes long.
 Data: <&#224;e C>           > E0 65 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023E437FFB90, 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 0x0000023E43805F20, 16 bytes long.
 Data: <(e C>           > 28 65 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023E438057F0, 16 bytes long.
 Data: < e C>           > 00 65 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023E43805CF0, 16 bytes long.
 Data: <&#216;d C>           > D8 64 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E43806010, 16 bytes long.
 Data: <&#176;d C>           > B0 64 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E438060B0, 16 bytes long.
 Data: < d C>           > 88 64 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E43805700, 16 bytes long.
 Data: <`d C>           > 60 64 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E43805930, 16 bytes long.
 Data: < H C>           > 90 48 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023E43804890, 40 bytes long.
 Data: <0Y C>   @&#170;WE>   > 30 59 80 43 3E 02 00 00 40 AA 57 45 3E 02 00 00 
{262} normal block at 0x0000023E43805CA0, 16 bytes long.
 Data: <@d C>           > 40 64 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023E43805570, 16 bytes long.
 Data: < d C>           > 18 64 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023E437FFF50, 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 0x0000023E43805980, 16 bytes long.
 Data: <&#240;c C>           > F0 63 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023E438063F0, 992 bytes long.
 Data: < Y C>   P&#255; C>   > 80 59 80 43 3E 02 00 00 50 FF 7F 43 3E 02 00 00 
{94} normal block at 0x0000023E438000D0, 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 0x0000023E437FA6F0, 16 bytes long.
 Data: < L C>           > 80 4C 80 43 3E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023E43804C80, 40 bytes long.
 Data: <&#240;&#166; C>   &#208;  C>   > F0 A6 7F 43 3E 02 00 00 D0 00 80 43 3E 02 00 00 
{71} normal block at 0x0000023E437FA290, 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 0x0000023E437FABF0, 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 0x0000023E437FAEC0, 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 0x0000023E437FAF60, 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 0x0000023E437FAE70, 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 0x0000023E437FA740, 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 0x0000023E437FB190, 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 0x0000023E437FAE20, 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 0x0000023E437FB000, 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 0x0000023E437FA380, 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>
]]>