Task 38643307

Name	BACE_A18_A07_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND1130_0
Workunit	31589784
Created	7 May 2026, 12:10:20 UTC
Sent	7 May 2026, 12:10:28 UTC
Report deadline	12 May 2026, 12:10:28 UTC
Received	12 May 2026, 16:18:44 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	603627
Run time	19 hours 31 min 32 sec
CPU time	19 hours 23 min 54 sec
Validate state	Task was reported too late to validate
Credit	0.00
Device peak FLOPS	1,900.82 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	575.55 MB
Peak swap size	6.58 GB
Peak disk usage	3.07 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:11:54 (19840): wrapper (7.9.26016): starting
14:11:54 (19840): 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
14:11:55 (19840): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:11:55 (19840): 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\7\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\7\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.
07:51:23 (20248): wrapper (7.9.26016): starting
07:51:23 (20248): 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\7\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1523} normal block at 0x000001445C0670F0, 8 bytes long.
 Data: <  I\D   > 00 00 49 5C 44 01 00 00 
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000001445C067F80, 1080 bytes long.
 Data: < D      D       > B4 44 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
08:29:12 (20132): wrapper (7.9.26016): starting
08:29:12 (20132): 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\7\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1523} normal block at 0x000001CE67397500, 8 bytes long.
 Data: <  1g    > 00 00 31 67 CE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000001CE67397E40, 1080 bytes long.
 Data: <        D       > F0 1A 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
19:02:21 (21988): wrapper (7.9.26016): starting
19:02:21 (21988): 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\7\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
09:07:52 (4264): wrapper (7.9.26016): starting
09:07:52 (4264): 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\7\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1523} normal block at 0x00000213BFE17170, 8 bytes long.
 Data: <  *     > 00 00 2A C0 13 02 00 00 
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x00000213BFE17F60, 1080 bytes long.
 Data: <        D       > 84 0F 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
20:29:22 (19480): wrapper (7.9.26016): starting
20:29:22 (19480): 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\7\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1523} normal block at 0x000002672AD57820, 8 bytes long.
 Data: <  '+g   > 00 00 27 2B 67 02 00 00 
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000002672AD58610, 1080 bytes long.
 Data: <,       H       > 2C 06 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
22:50:24 (2336): wrapper (7.9.26016): starting
22:50:24 (2336): 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\7\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
07:59:14 (6688): wrapper (7.9.26016): starting
07:59:14 (6688): 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\7\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1523} normal block at 0x00000294119178E0, 8 bytes long.
 Data: <        > 00 00 C6 11 94 02 00 00 
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x0000029411917E60, 1080 bytes long.
 Data: < W      D       > 0C 57 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
11:08:33 (23416): wrapper (7.9.26016): starting
11:08:33 (23416): 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\7\tmp" existiert bereits.
13:57:39 (28520): wrapper (7.9.26016): starting
13:57:39 (28520): 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\7\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1523} normal block at 0x000001243C406CC0, 8 bytes long.
 Data: <   <$   > 00 00 8E 3C 24 01 00 00 
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000001243C407F60, 1080 bytes long.
 Data: < 7      D       > D4 37 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
08:20:29 (14636): wrapper (7.9.26016): starting
08:20:29 (14636): 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\7\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
18:17:14 (14636): C:/Windows/system32/cmd.exe exited; CPU time 35588.593750
18:17:14 (14636): 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: 653871122 bytes.
Dumping objects ->
{1611} normal block at 0x00000263B11960E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1600} normal block at 0x00000263B11963F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1589} normal block at 0x00000263B11961C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1578} normal block at 0x00000263B1195EB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1567} normal block at 0x00000263B1196380, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1536} normal block at 0x00000263B1180AA0, 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) : {1523} normal block at 0x00000263B1197230, 8 bytes long.
 Data: <  n c   > 00 00 6E B1 63 02 00 00 
{312} normal block at 0x00000263B1197960, 8 bytes long.
 Data: <    c   > 80 7F 19 B1 63 02 00 00 
{303} normal block at 0x00000263B1187120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x00000263B1196E70, 16 bytes long.
 Data: < ~  c           > 88 7E 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000263B1196E20, 16 bytes long.
 Data: <`~  c           > 60 7E 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000263B11901A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x00000263B1197AA0, 16 bytes long.
 Data: <8~  c           > 38 7E 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000263B1197AF0, 16 bytes long.
 Data: < ~  c           > 10 7E 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000263B1196C90, 16 bytes long.
 Data: < }  c           > E8 7D 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000263B1197730, 16 bytes long.
 Data: < }  c           > C0 7D 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000263B1196310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x00000263B1196C40, 16 bytes long.
 Data: <8j  c           > 38 6A 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000263B118FA80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x00000263B1197A50, 16 bytes long.
 Data: < j  c           > 10 6A 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000263B1196BA0, 16 bytes long.
 Data: < i  c           > E8 69 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000263B1197690, 16 bytes long.
 Data: < i  c           > C0 69 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000263B1197640, 16 bytes long.
 Data: < i  c           > 98 69 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000263B11975A0, 16 bytes long.
 Data: <pi  c           > 70 69 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000263B11971E0, 16 bytes long.
 Data: <Hi  c           > 48 69 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000263B118F9C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x00000263B1197A00, 16 bytes long.
 Data: < i  c           > 20 69 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000263B1196920, 320 bytes long.
 Data: < z  c       c   > 00 7A 19 B1 63 02 00 00 C0 F9 18 B1 63 02 00 00 
{282} normal block at 0x00000263B1197190, 16 bytes long.
 Data: < }  c           > A0 7D 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000263B11974B0, 16 bytes long.
 Data: <x}  c           > 78 7D 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000263B118FF00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x00000263B1196DD0, 16 bytes long.
 Data: <P}  c           > 50 7D 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000263B118FA20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x00000263B1197460, 16 bytes long.
 Data: < |  c           > 98 7C 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000263B1197910, 16 bytes long.
 Data: <p|  c           > 70 7C 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000263B11970F0, 16 bytes long.
 Data: <H|  c           > 48 7C 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000263B11973C0, 16 bytes long.
 Data: < |  c           > 20 7C 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000263B11978C0, 16 bytes long.
 Data: < {  c           > F8 7B 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000263B11970A0, 16 bytes long.
 Data: < {  c           > D0 7B 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000263B11979B0, 16 bytes long.
 Data: <0b  c           > 30 62 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000263B1196230, 40 bytes long.
 Data: < y  c       c   > B0 79 19 B1 63 02 00 00 A0 0A 18 B1 63 02 00 00 
{268} normal block at 0x00000263B1197820, 16 bytes long.
 Data: < {  c           > B0 7B 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000263B1197500, 16 bytes long.
 Data: < {  c           > 88 7B 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000263B118FEA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x00000263B1197550, 16 bytes long.
 Data: <`{  c           > 60 7B 19 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000263B1197B60, 992 bytes long.
 Data: <Pu  c       c   > 50 75 19 B1 63 02 00 00 A0 FE 18 B1 63 02 00 00 
{100} normal block at 0x00000263B118F8A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x00000263B118C4C0, 16 bytes long.
 Data: <    c           > 00 E8 17 B1 63 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000263B117E800, 40 bytes long.
 Data: <    c       c   > C0 C4 18 B1 63 02 00 00 A0 F8 18 B1 63 02 00 00 
{77} normal block at 0x00000263B118C650, 16 bytes long.
 Data: <                > 80 EA 9A BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000263B118C470, 16 bytes long.
 Data: <@               > 40 E9 9A BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000263B118C3D0, 16 bytes long.
 Data: < W              > F8 57 97 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000263B118BE30, 16 bytes long.
 Data: < W              > D8 57 97 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000263B118B890, 16 bytes long.
 Data: <P               > 50 04 97 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000263B118C240, 16 bytes long.
 Data: <0               > 30 04 97 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000263B118C380, 16 bytes long.
 Data: <                > E0 02 97 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000263B118C330, 16 bytes long.
 Data: <                > 10 04 97 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000263B118BF20, 16 bytes long.
 Data: <p               > 70 04 97 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000263B118B980, 16 bytes long.
 Data: <                > 18 C0 95 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>