Task 38642203

Name	BACE_A29_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND5287_1
Workunit	31586789
Created	5 May 2026, 15:18:10 UTC
Sent	5 May 2026, 15:18:20 UTC
Report deadline	10 May 2026, 15:18:20 UTC
Received	6 May 2026, 16:49:00 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	549134
Run time	6 hours 17 min 28 sec
CPU time	6 hours 17 min 28 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	53,152.52 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	605.04 MB
Peak swap size	6.86 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
10:31:21 (30824): wrapper (7.9.26016): starting
10:31:21 (30824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A09_0.pdb
QB_A29_A09_0.xml
QB_A29_A09.inpcrd
QB_A29_A09_input.yaml
QB_A29_A09.pdb
QB_A29_A09.prmtop
QB_A29_A09_sys.xml
run.bat
run.sh
10:31:24 (30824): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:31:24 (30824): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835208} normal block at 0x00000234B679BCF0, 8 bytes long.
 Data: <  v 4   > 00 00 76 B6 34 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x00000234B8386620, 1080 bytes long.
 Data: < m      h       > F4 6D 00 00 CD CD CD CD 68 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000234B67A5A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:10:26 (22080): wrapper (7.9.26016): starting
11:10:26 (22080): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:28:28 (22080): C:/Windows/system32/cmd.exe exited; CPU time 22648.203125
17:28:28 (22080): 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: 430113750 bytes.
Dumping objects ->
{1644} normal block at 0x00000226A17A0440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1633} normal block at 0x00000226A1797030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1622} normal block at 0x00000226A1796FC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1611} normal block at 0x00000226A1797650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1600} normal block at 0x00000226A1797500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1569} normal block at 0x00000226A1787840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1558} normal block at 0x00000226A1785E60, 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) : {1555} normal block at 0x00000226A179D960, 8 bytes long.
 Data: <    &   > 00 00 15 A3 26 02 00 00 
{923} normal block at 0x00000226A1785190, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{303} normal block at 0x00000226A179D460, 8 bytes long.
 Data: <  y &   > 00 F3 79 A1 26 02 00 00 
{294} normal block at 0x00000226A179E730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000226A179DB40, 16 bytes long.
 Data: <  y &           > F8 E1 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000226A179DA00, 16 bytes long.
 Data: <  y &           > D0 E1 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000226A1799A70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000226A179DAF0, 16 bytes long.
 Data: <  y &           > A8 E1 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000226A179D2D0, 16 bytes long.
 Data: <  y &           > 80 E1 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000226A179DE10, 16 bytes long.
 Data: <X y &           > 58 E1 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000226A179DC80, 16 bytes long.
 Data: <0 y &           > 30 E1 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000226A1797340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000226A179D190, 16 bytes long.
 Data: <(Qx &           > 28 51 78 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000226A1799E30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000226A179D820, 16 bytes long.
 Data: < Qx &           > 00 51 78 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000226A179D550, 16 bytes long.
 Data: < Px &           > D8 50 78 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000226A179D7D0, 16 bytes long.
 Data: < Px &           > B0 50 78 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000226A179D0F0, 16 bytes long.
 Data: < Px &           > 88 50 78 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000226A179DD20, 16 bytes long.
 Data: <`Px &           > 60 50 78 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000226A179D500, 16 bytes long.
 Data: <8Px &           > 38 50 78 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000226A1799D10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000226A179D910, 16 bytes long.
 Data: < Px &           > 10 50 78 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000226A1785010, 320 bytes long.
 Data: <  y &     y &   > 10 D9 79 A1 26 02 00 00 10 9D 79 A1 26 02 00 00 
{273} normal block at 0x00000226A179D140, 16 bytes long.
 Data: <  y &           > 10 E1 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000226A179D730, 16 bytes long.
 Data: <  y &           > E8 E0 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000226A1799BF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000226A179DCD0, 16 bytes long.
 Data: <  y &           > C0 E0 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000226A17998F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000226A179D410, 16 bytes long.
 Data: <  y &           > 08 E0 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000226A179DC30, 16 bytes long.
 Data: <  y &           > E0 DF 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000226A179CF10, 16 bytes long.
 Data: <  y &           > B8 DF 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000226A179D870, 16 bytes long.
 Data: <  y &           > 90 DF 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000226A179DBE0, 16 bytes long.
 Data: <h y &           > 68 DF 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000226A179D8C0, 16 bytes long.
 Data: <@ y &           > 40 DF 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000226A179D3C0, 16 bytes long.
 Data: < qy &           > 10 71 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000226A1797110, 40 bytes long.
 Data: <  y &   @xx &   > C0 D3 79 A1 26 02 00 00 40 78 78 A1 26 02 00 00 
{259} normal block at 0x00000226A179D280, 16 bytes long.
 Data: <  y &           > 20 DF 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000226A179DB90, 16 bytes long.
 Data: <  y &           > F8 DE 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000226A1799EF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000226A179D370, 16 bytes long.
 Data: <  y &           > D0 DE 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000226A179DED0, 992 bytes long.
 Data: <p y &     y &   > 70 D3 79 A1 26 02 00 00 F0 9E 79 A1 26 02 00 00 
{91} normal block at 0x00000226A17994D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000226A1790130, 16 bytes long.
 Data: <puy &           > 70 75 79 A1 26 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000226A1797570, 40 bytes long.
 Data: <0 y &     y &   > 30 01 79 A1 26 02 00 00 D0 94 79 A1 26 02 00 00 
{68} normal block at 0x00000226A178FC30, 16 bytes long.
 Data: <                > 80 EA 1F E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000226A178FCD0, 16 bytes long.
 Data: <@               > 40 E9 1F E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000226A1790090, 16 bytes long.
 Data: < W              > F8 57 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000226A1790590, 16 bytes long.
 Data: < W              > D8 57 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000226A1790040, 16 bytes long.
 Data: <P               > 50 04 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000226A17904F0, 16 bytes long.
 Data: <0               > 30 04 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000226A1790540, 16 bytes long.
 Data: <                > E0 02 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000226A17903B0, 16 bytes long.
 Data: <                > 10 04 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000226A17907C0, 16 bytes long.
 Data: <p               > 70 04 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000226A178FFF0, 16 bytes long.
 Data: <                > 18 C0 1A E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>