Task 38642590

Name	BACE_A16_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND7997_0
Workunit	31589284
Created	6 May 2026, 16:51:59 UTC
Sent	6 May 2026, 16:52:01 UTC
Report deadline	11 May 2026, 16:52:01 UTC
Received	11 May 2026, 12:06:49 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	627928
Run time	3 hours 31 min 2 sec
CPU time	3 hours 31 min 2 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	84,055.13 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	635.14 MB
Peak swap size	13.02 GB
Peak disk usage	3.10 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:54:04 (6548): wrapper (7.9.26016): starting
18:54:04 (6548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A03_0.pdb
QB_A16_A03_0.xml
QB_A16_A03.inpcrd
QB_A16_A03_input.yaml
QB_A16_A03.pdb
QB_A16_A03.prmtop
QB_A16_A03_sys.xml
run.bat
run.sh
18:54:05 (6548): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:54:05 (6548): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835133} normal block at 0x000001C38D41ECB0, 8 bytes long.
 Data: <        > 00 00 83 8D C3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001C38D47E400, 1080 bytes long.
 Data: <        T       > EC 1C 00 00 CD CD CD CD 54 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C38D4228D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:51:28 (22964): wrapper (7.9.26016): starting
18:51:28 (22964): 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) : {1473} normal block at 0x0000012D71FF63B0, 8 bytes long.
 Data: <  Mr-   > 00 00 4D 72 2D 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000012D71FF7150, 1080 bytes long.
 Data: < Y      P       > F4 59 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
08:05:50 (25344): wrapper (7.9.26016): starting
08:05:50 (25344): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1474} normal block at 0x00000187E8976560, 8 bytes long.
 Data: <        > 00 00 91 E8 87 01 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x00000187E8977210, 1080 bytes long.
 Data: < `      t       > 0C 60 00 00 CD CD CD CD 74 00 00 00 00 00 00 00 
Object dump complete.
21:39:10 (23692): wrapper (7.9.26016): starting
21:39:10 (23692): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1473} normal block at 0x0000017B5A126A10, 8 bytes long.
 Data: <   Z{   > 00 00 0D 5A 7B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000017B5A1271C0, 1080 bytes long.
 Data: < \      P       > C4 5C 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
09:32:12 (25748): wrapper (7.9.26016): starting
09:32:12 (25748): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1474} normal block at 0x0000022E69A667F0, 8 bytes long.
 Data: <   j.   > 00 00 09 6A 2E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000022E69A671D0, 1080 bytes long.
 Data: < d      H       > E0 64 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
16:52:12 (25344): wrapper (7.9.26016): starting
16:52:12 (25344): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1473} normal block at 0x000001B9AD5A6880, 8 bytes long.
 Data: <        > 00 00 A8 AD B9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001B9AD5A71C0, 1080 bytes long.
 Data: <0c      L       > 30 63 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
10:57:44 (28544): wrapper (7.9.26016): starting
10:57:44 (28544): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
11:39:53 (22000): wrapper (7.9.26016): starting
11:39:53 (22000): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1473} normal block at 0x00000213BA696420, 8 bytes long.
 Data: <        > 00 00 BA BA 13 02 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000213BA6971C0, 1080 bytes long.
 Data: < V      X       > 84 56 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
Object dump complete.
16:18:39 (26032): wrapper (7.9.26016): starting
16:18:39 (26032): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1473} normal block at 0x000001CB1F616470, 8 bytes long.
 Data: <        > 00 00 B9 1F CB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001CB1F617020, 1080 bytes long.
 Data: < e      d       > E4 65 00 00 CD CD CD CD 64 01 00 00 00 00 00 00 
Object dump complete.
17:57:54 (24552): wrapper (7.9.26016): starting
17:57:54 (24552): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1473} normal block at 0x00000133C96A6740, 8 bytes long.
 Data: <  g 3   > 00 00 67 C9 33 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000133C96A71C0, 1080 bytes long.
 Data: < \      P       > 80 5C 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
11:18:14 (22564): wrapper (7.9.26016): starting
11:18:14 (22564): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1474} normal block at 0x0000024733C867D0, 8 bytes long.
 Data: <   3G   > 00 00 C1 33 47 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000024733C86DA0, 1080 bytes long.
 Data: <XX      ,       > 58 58 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
11:45:50 (22744): wrapper (7.9.26016): starting
11:45:50 (22744): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
14:06:04 (22744): C:/Windows/system32/cmd.exe exited; CPU time 8636.703125
14:06:04 (22744): 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: 157608148 bytes.
Dumping objects ->
{1561} normal block at 0x0000021518797F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1550} normal block at 0x0000021518797E30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x0000021518797F10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1528} normal block at 0x0000021518797A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1517} normal block at 0x0000021518797B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1486} normal block at 0x0000021518784630, 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) : {1473} normal block at 0x000002151879A220, 8 bytes long.
 Data: <  o     > 00 00 6F 18 15 02 00 00 
{309} normal block at 0x000002151879A770, 8 bytes long.
 Data: <` y     > 60 92 79 18 15 02 00 00 
{300} normal block at 0x0000021518784EC0, 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 0x0000021518799B90, 16 bytes long.
 Data: <  y             > A8 AB 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002151879A540, 16 bytes long.
 Data: <  y             > 80 AB 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021518793A60, 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 0x0000021518799B40, 16 bytes long.
 Data: <X y             > 58 AB 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002151879A1D0, 16 bytes long.
 Data: <0 y             > 30 AB 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021518799960, 16 bytes long.
 Data: <  y             > 08 AB 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002151879A090, 16 bytes long.
 Data: <  y             > E0 AA 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021518797EA0, 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 0x000002151879A180, 16 bytes long.
 Data: <  x             > 98 1A 78 18 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021518793640, 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 0x000002151879A7C0, 16 bytes long.
 Data: <p x             > 70 1A 78 18 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002151879A040, 16 bytes long.
 Data: <H x             > 48 1A 78 18 15 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021518799BE0, 16 bytes long.
 Data: <  x             > 20 1A 78 18 15 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002151879A4F0, 16 bytes long.
 Data: <  x             > F8 19 78 18 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002151879A4A0, 16 bytes long.
 Data: <  x             > D0 19 78 18 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002151879A400, 16 bytes long.
 Data: <  x             > A8 19 78 18 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000215187935E0, 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 0x000002151879A810, 16 bytes long.
 Data: <  x             > 80 19 78 18 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021518781980, 320 bytes long.
 Data: <  y      5y     > 10 A8 79 18 15 02 00 00 E0 35 79 18 15 02 00 00 
{279} normal block at 0x000002151879A590, 16 bytes long.
 Data: <  y             > C0 AA 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002151879A130, 16 bytes long.
 Data: <  y             > 98 AA 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000215187939A0, 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 0x0000021518799EB0, 16 bytes long.
 Data: <p y             > 70 AA 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021518794120, 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 0x000002151879A3B0, 16 bytes long.
 Data: <  y             > B8 A9 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002151879A360, 16 bytes long.
 Data: <  y             > 90 A9 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021518799AF0, 16 bytes long.
 Data: <h y             > 68 A9 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021518799910, 16 bytes long.
 Data: <@ y             > 40 A9 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002151879A720, 16 bytes long.
 Data: <  y             > 18 A9 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021518799FF0, 16 bytes long.
 Data: <  y             > F0 A8 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002151879A6D0, 16 bytes long.
 Data: < }y             > C0 7D 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021518797DC0, 40 bytes long.
 Data: <  y     0Fx     > D0 A6 79 18 15 02 00 00 30 46 78 18 15 02 00 00 
{265} normal block at 0x000002151879A0E0, 16 bytes long.
 Data: <  y             > D0 A8 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000215187998C0, 16 bytes long.
 Data: <  y             > A8 A8 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021518793FA0, 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 0x0000021518799AA0, 16 bytes long.
 Data: <  y             > 80 A8 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002151879A880, 992 bytes long.
 Data: <  y      ?y     > A0 9A 79 18 15 02 00 00 A0 3F 79 18 15 02 00 00 
{97} normal block at 0x0000021518794480, 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 0x000002151878FFC0, 16 bytes long.
 Data: <P}y             > 50 7D 79 18 15 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021518797D50, 40 bytes long.
 Data: <  x      Dy     > C0 FF 78 18 15 02 00 00 80 44 79 18 15 02 00 00 
{74} normal block at 0x000002151878FD40, 16 bytes long.
 Data: <                > 80 EA ED 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002151878F840, 16 bytes long.
 Data: <@               > 40 E9 ED 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021518790420, 16 bytes long.
 Data: < W              > F8 57 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002151878F7F0, 16 bytes long.
 Data: < W              > D8 57 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021518790150, 16 bytes long.
 Data: <P               > 50 04 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002151878FA20, 16 bytes long.
 Data: <0               > 30 04 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002151878F930, 16 bytes long.
 Data: <                > E0 02 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021518790240, 16 bytes long.
 Data: <                > 10 04 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002151878FAC0, 16 bytes long.
 Data: <p               > 70 04 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002151878F8E0, 16 bytes long.
 Data: <                > 18 C0 E8 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>