Task 38613941

Name	tnks2_A27_A01_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND9918_0
Workunit	31566353
Created	17 Apr 2026, 4:56:36 UTC
Sent	17 Apr 2026, 4:56:39 UTC
Report deadline	22 Apr 2026, 4:56:39 UTC
Received	19 Apr 2026, 1:14:46 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	618343
Run time	1 hours 39 min 26 sec
CPU time	1 hours 38 min 37 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	82,583.70 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	517.54 MB
Peak swap size	12.85 GB
Peak disk usage	2.97 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:57:30 (47804): wrapper (7.9.26016): starting
21:57:30 (47804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A01_0.pdb
QB_A27_A01_0.xml
QB_A27_A01.inpcrd
QB_A27_A01_input.yaml
QB_A27_A01.pdb
QB_A27_A01.prmtop
QB_A27_A01_sys.xml
run.bat
run.sh
21:57:31 (47804): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:57:31 (47804): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835148} normal block at 0x000001EBB2CDA3D0, 8 bytes long.
 Data: <        > 00 00 C8 B2 EB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001EBB2CE00E0, 1080 bytes long.
 Data: <t       h       > 74 AF 00 00 CD CD CD CD 68 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001EBB2CB0620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:13:40 (22060): wrapper (7.9.26016): starting
22:13:40 (22060): 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) : {1493} normal block at 0x000001CAC87C6DE0, 8 bytes long.
 Data: <        > 00 00 CD C8 CA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001CAC87CB7E0, 1080 bytes long.
 Data: <                > 0C B2 00 00 CD CD CD CD 84 02 00 00 00 00 00 00 
Object dump complete.
08:47:55 (44280): wrapper (7.9.26016): starting
08:47:55 (44280): 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.
09:22:02 (11628): wrapper (7.9.26016): starting
09:22:02 (11628): 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) : {1493} normal block at 0x0000019F2C338AC0, 8 bytes long.
 Data: <   -    > 00 00 ED 2D 9F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000019F2C33DE60, 1080 bytes long.
 Data: <H*              > 48 2A 00 00 CD CD CD CD 88 02 00 00 00 00 00 00 
Object dump complete.
13:43:17 (26172): wrapper (7.9.26016): starting
13:43:17 (26172): 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) : {1493} normal block at 0x0000022771D27F80, 8 bytes long.
 Data: <  3r'   > 00 00 33 72 27 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000022771D2F640, 1080 bytes long.
 Data: <,o              > 2C 6F 00 00 CD CD CD CD 88 02 00 00 00 00 00 00 
Object dump complete.
14:00:56 (17728): wrapper (7.9.26016): starting
14:00:56 (17728): 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) : {1493} normal block at 0x0000021AE8967290, 8 bytes long.
 Data: <  @     > 00 00 40 EA 1A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000021AE896ECD0, 1080 bytes long.
 Data: <`P              > 60 50 00 00 CD CD CD CD 84 02 00 00 00 00 00 00 
Object dump complete.
14:04:22 (4952): wrapper (7.9.26016): starting
14:04:22 (4952): 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) : {1493} normal block at 0x00000207323F92F0, 8 bytes long.
 Data: <   3    > 00 00 E4 33 07 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000207323FDBB0, 1080 bytes long.
 Data: <h               > 68 A3 00 00 CD CD CD CD 88 02 00 00 00 00 00 00 
Object dump complete.
17:13:43 (41252): wrapper (7.9.26016): starting
17:13:43 (41252): 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) : {1493} normal block at 0x0000022517D86720, 8 bytes long.
 Data: <  0 %   > 00 00 30 18 25 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000022517D87480, 1080 bytes long.
 Data: <                > AC 88 00 00 CD CD CD CD 90 02 00 00 00 00 00 00 
Object dump complete.
17:48:06 (5488): wrapper (7.9.26016): starting
17:48:06 (5488): 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
18:14:23 (5488): C:/Windows/system32/cmd.exe exited; CPU time 1545.046875
18:14:23 (5488): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 31972992 bytes.
Dumping objects ->
{1582} normal block at 0x000002DE49907750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1571} normal block at 0x000002DE49907DE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1560} normal block at 0x000002DE49907980, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1549} normal block at 0x000002DE49907910, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1538} normal block at 0x000002DE49907D70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1507} normal block at 0x000002DE49918BC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1496} normal block at 0x000002DE49919A70, 140 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) : {1493} normal block at 0x000002DE49916200, 8 bytes long.
 Data: <   I    > 00 00 8B 49 DE 02 00 00 
{891} normal block at 0x000002DE49919590, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{306} normal block at 0x000002DE49915940, 8 bytes long.
 Data: <   I    > B0 DA 91 49 DE 02 00 00 
{297} normal block at 0x000002DE498F7890, 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 0x000002DE499161B0, 16 bytes long.
 Data: <   I            > 18 BB 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002DE49916070, 16 bytes long.
 Data: <   I            > F0 BA 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002DE4991F4F0, 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 0x000002DE499158F0, 16 bytes long.
 Data: <   I            > C8 BA 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002DE49916020, 16 bytes long.
 Data: <   I            > A0 BA 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DE49915FD0, 16 bytes long.
 Data: <x  I            > 78 BA 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DE49915580, 16 bytes long.
 Data: <P  I            > 50 BA 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002DE499077C0, 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 0x000002DE49915D50, 16 bytes long.
 Data: <(  I            > 28 80 90 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002DE4991ED70, 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 0x000002DE49915D00, 16 bytes long.
 Data: <   I            > 00 80 90 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002DE49915CB0, 16 bytes long.
 Data: <   I            > D8 7F 90 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DE49915EE0, 16 bytes long.
 Data: <   I            > B0 7F 90 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DE49915C60, 16 bytes long.
 Data: <   I            > 88 7F 90 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DE49915530, 16 bytes long.
 Data: <`  I            > 60 7F 90 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DE499158A0, 16 bytes long.
 Data: <8  I            > 38 7F 90 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002DE4991EAD0, 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 0x000002DE49915490, 16 bytes long.
 Data: <   I            > 10 7F 90 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002DE49907F10, 320 bytes long.
 Data: < T I       I    > 90 54 91 49 DE 02 00 00 D0 EA 91 49 DE 02 00 00 
{276} normal block at 0x000002DE49915800, 16 bytes long.
 Data: <0  I            > 30 BA 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002DE49916160, 16 bytes long.
 Data: <   I            > 08 BA 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002DE4991EA10, 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 0x000002DE499153A0, 16 bytes long.
 Data: <   I            > E0 B9 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002DE4991ECB0, 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 0x000002DE49915E90, 16 bytes long.
 Data: <(  I            > 28 B9 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DE49915E40, 16 bytes long.
 Data: <   I            > 00 B9 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DE49916110, 16 bytes long.
 Data: <   I            > D8 B8 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DE49915DF0, 16 bytes long.
 Data: <   I            > B0 B8 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DE499157B0, 16 bytes long.
 Data: <   I            > 88 B8 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DE49915F30, 16 bytes long.
 Data: <`  I            > 60 B8 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DE49915620, 16 bytes long.
 Data: < } I            > 00 7D 90 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002DE49907D00, 40 bytes long.
 Data: < V I       I    > 20 56 91 49 DE 02 00 00 C0 8B 91 49 DE 02 00 00 
{262} normal block at 0x000002DE49915B20, 16 bytes long.
 Data: <@  I            > 40 B8 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002DE499156C0, 16 bytes long.
 Data: <   I            > 18 B8 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002DE4991E950, 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 0x000002DE49915B70, 16 bytes long.
 Data: <   I            > F0 B7 91 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002DE4991B7F0, 992 bytes long.
 Data: <p[ I    P  I    > 70 5B 91 49 DE 02 00 00 50 E9 91 49 DE 02 00 00 
{94} normal block at 0x000002DE49901BA0, 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 0x000002DE499160C0, 16 bytes long.
 Data: <P~ I            > 50 7E 90 49 DE 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002DE49907E50, 40 bytes long.
 Data: < ` I       I    > C0 60 91 49 DE 02 00 00 A0 1B 90 49 DE 02 00 00 
{71} normal block at 0x000002DE4990A060, 16 bytes long.
 Data: <                > 80 EA F7 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002DE4990A010, 16 bytes long.
 Data: <@               > 40 E9 F7 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002DE49909F70, 16 bytes long.
 Data: < W              > F8 57 F4 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002DE499099D0, 16 bytes long.
 Data: < W              > D8 57 F4 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002DE49909F20, 16 bytes long.
 Data: <P               > 50 04 F4 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DE49909E30, 16 bytes long.
 Data: <0               > 30 04 F4 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DE49909E80, 16 bytes long.
 Data: <                > E0 02 F4 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002DE49909D90, 16 bytes long.
 Data: <                > 10 04 F4 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002DE49909930, 16 bytes long.
 Data: <p               > 70 04 F4 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002DE49909BB0, 16 bytes long.
 Data: <                > 18 C0 F2 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>