Task 38601663

Name	BACE_A30_A20_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND3053_0
Workunit	31556185
Created	9 Apr 2026, 16:10:05 UTC
Sent	9 Apr 2026, 16:10:10 UTC
Report deadline	14 Apr 2026, 16:10:10 UTC
Received	10 Apr 2026, 5:25:46 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651274
Run time	4 hours 1 min 32 sec
CPU time	3 hours 49 min 25 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	29,506.23 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	646.62 MB
Peak swap size	6.83 GB
Peak disk usage	3.71 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:21:04 (38976): wrapper (7.9.26016): starting
15:21:04 (38976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A20_0.pdb
QB_A30_A20_0.xml
QB_A30_A20.inpcrd
QB_A30_A20_input.yaml
QB_A30_A20.pdb
QB_A30_A20.prmtop
QB_A30_A20_sys.xml
run.bat
run.sh
15:21:05 (38976): Library/usr/bin/tar.exe exited; CPU time 0.031250
15:21:05 (38976): 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) : {3835103} normal block at 0x00000248A0CDD1F0, 8 bytes long.
 Data: <    H   > 00 00 13 A1 48 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x00000248A2A82060, 1080 bytes long.
 Data: <L               > 4C 0C 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000248A0CD1290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:40:48 (6688): wrapper (7.9.26016): starting
16:40:48 (6688): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000002AC8B7C47D0, 8 bytes long.
 Data: <        > 00 00 C0 8B AC 02 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000002AC8B7C57F0, 1080 bytes long.
 Data: <\               > 5C D2 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
16:45:30 (27324): wrapper (7.9.26016): starting
16:45:30 (27324): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x0000017059494DF0, 8 bytes long.
 Data: <   Yp   > 00 00 82 59 70 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x00000170594957D0, 1080 bytes long.
 Data: <                > C4 BA 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
16:49:24 (14980): wrapper (7.9.26016): starting
16:49:24 (14980): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000001E37BDB5270, 8 bytes long.
 Data: <  !|    > 00 00 21 7C E3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001E37BDB57F0, 1080 bytes long.
 Data: < F              > 08 46 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
19:50:14 (58464): wrapper (7.9.26016): starting
19:50:14 (58464): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000002753BAB4B10, 8 bytes long.
 Data: <   ;u   > 00 00 DC 3B 75 02 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000002753BAB5810, 1080 bytes long.
 Data: <                > A8 BD 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
20:49:58 (56960): wrapper (7.9.26016): starting
20:49:58 (56960): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x0000017511F76030, 8 bytes long.
 Data: <    u   > 00 00 EE 11 75 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000017511F765B0, 1080 bytes long.
 Data: <                > 14 C4 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
21:04:57 (9456): wrapper (7.9.26016): starting
21:04:57 (9456): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000002B28E564AA0, 8 bytes long.
 Data: <        > 00 00 A0 8E B2 02 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000002B28E565610, 1080 bytes long.
 Data: <                > 8C C8 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
22:24:32 (49956): wrapper (7.9.26016): starting
22:24:32 (49956): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:25:13 (49956): C:/Windows/system32/cmd.exe exited; CPU time 6953.500000
00:25:13 (49956): 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: 218756198 bytes.
Dumping objects ->
{1540} normal block at 0x0000019CA0A63950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1529} normal block at 0x0000019CA0A63870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1518} normal block at 0x0000019CA0A63800, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1507} normal block at 0x0000019CA0A63F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1496} normal block at 0x0000019CA0A63A30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1465} normal block at 0x0000019CA0A516D0, 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) : {1452} normal block at 0x0000019CA0A64A00, 8 bytes long.
 Data: <        > 00 00 E2 A0 9C 01 00 00 
{302} normal block at 0x0000019CA0A648C0, 8 bytes long.
 Data: < W      > F0 57 A6 A0 9C 01 00 00 
{293} normal block at 0x0000019CA0A525B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000019CA0A64E10, 16 bytes long.
 Data: < V              > F8 56 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019CA0A646E0, 16 bytes long.
 Data: < V              > D0 56 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019CA0A61070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000019CA0A65220, 16 bytes long.
 Data: < V              > A8 56 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019CA0A647D0, 16 bytes long.
 Data: < V              > 80 56 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019CA0A644B0, 16 bytes long.
 Data: <XV              > 58 56 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019CA0A65270, 16 bytes long.
 Data: <0V              > 30 56 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019CA0A638E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000019CA0A64AA0, 16 bytes long.
 Data: <h               > 68 16 A5 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019CA0A60E90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000019CA0A64960, 16 bytes long.
 Data: <@               > 40 16 A5 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019CA0A65180, 16 bytes long.
 Data: <                > 18 16 A5 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019CA0A64DC0, 16 bytes long.
 Data: <                > F0 15 A5 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019CA0A64D20, 16 bytes long.
 Data: <                > C8 15 A5 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019CA0A64FF0, 16 bytes long.
 Data: <                > A0 15 A5 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019CA0A645A0, 16 bytes long.
 Data: <x               > 78 15 A5 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019CA0A613D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000019CA0A65130, 16 bytes long.
 Data: <P               > 50 15 A5 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019CA0A51550, 320 bytes long.
 Data: <0Q              > 30 51 A6 A0 9C 01 00 00 D0 13 A6 A0 9C 01 00 00 
{272} normal block at 0x0000019CA0A65360, 16 bytes long.
 Data: < V              > 10 56 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019CA0A64C80, 16 bytes long.
 Data: < U              > E8 55 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019CA0A60D70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000019CA0A64460, 16 bytes long.
 Data: < U              > C0 55 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019CA0A60AD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000019CA0A64D70, 16 bytes long.
 Data: < U              > 08 55 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019CA0A64FA0, 16 bytes long.
 Data: < T              > E0 54 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019CA0A650E0, 16 bytes long.
 Data: < T              > B8 54 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019CA0A64AF0, 16 bytes long.
 Data: < T              > 90 54 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019CA0A64780, 16 bytes long.
 Data: <hT              > 68 54 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019CA0A64910, 16 bytes long.
 Data: <@T              > 40 54 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019CA0A64F50, 16 bytes long.
 Data: <`<              > 60 3C A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019CA0A63C60, 40 bytes long.
 Data: <PO              > 50 4F A6 A0 9C 01 00 00 D0 16 A5 A0 9C 01 00 00 
{258} normal block at 0x0000019CA0A64CD0, 16 bytes long.
 Data: < T              > 20 54 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019CA0A64F00, 16 bytes long.
 Data: < S              > F8 53 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019CA0A60A10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000019CA0A65090, 16 bytes long.
 Data: < S              > D0 53 A6 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019CA0A653D0, 992 bytes long.
 Data: < P              > 90 50 A6 A0 9C 01 00 00 10 0A A6 A0 9C 01 00 00 
{90} normal block at 0x0000019CA0A61490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000019CA0A5DBC0, 16 bytes long.
 Data: <                > 20 FB A4 A0 9C 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000019CA0A4FB20, 40 bytes long.
 Data: <                > C0 DB A5 A0 9C 01 00 00 90 14 A6 A0 9C 01 00 00 
{67} normal block at 0x0000019CA0A5D710, 16 bytes long.
 Data: <   o            > 80 EA A7 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019CA0A5D6C0, 16 bytes long.
 Data: <@  o            > 40 E9 A7 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019CA0A5DB70, 16 bytes long.
 Data: < W o            > F8 57 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019CA0A5D800, 16 bytes long.
 Data: < W o            > D8 57 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019CA0A5D170, 16 bytes long.
 Data: <P  o            > 50 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019CA0A5DA30, 16 bytes long.
 Data: <0  o            > 30 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019CA0A5D580, 16 bytes long.
 Data: <   o            > E0 02 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019CA0A5D2B0, 16 bytes long.
 Data: <   o            > 10 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019CA0A5DD00, 16 bytes long.
 Data: <p  o            > 70 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019CA0A5D300, 16 bytes long.
 Data: <   o            > 18 C0 A2 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>