Task 38642277

Name	cdk8_A24_A01_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND6393_2
Workunit	31587594
Created	6 May 2026, 9:15:26 UTC
Sent	6 May 2026, 9:15:30 UTC
Report deadline	11 May 2026, 9:15:30 UTC
Received	9 May 2026, 16:48:49 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	621877
Run time	1 days 0 hours 33 min 8 sec
CPU time	1 days 0 hours 33 min 8 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	8,092.54 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	895.51 MB
Peak swap size	3.44 GB
Peak disk usage	3.31 GB
Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:48:50 (6864): wrapper (7.9.26016): starting
05:48:50 (6864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A01_0.pdb
QB_A24_A01_0.xml
QB_A24_A01.inpcrd
QB_A24_A01_input.yaml
QB_A24_A01.pdb
QB_A24_A01.prmtop
QB_A24_A01_sys.xml
run.bat
run.sh
05:48:52 (6864): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:48:52 (6864): 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) : {3835254} normal block at 0x000001F8CDAAE0A0, 8 bytes long.
 Data: <        > 00 00 F1 CD F8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001F8CDA9DCC0, 1080 bytes long.
 Data: < E              > D8 45 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F8CDAA17A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:19:51 (28964): wrapper (7.9.26016): starting
13:19:51 (28964): 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) : {3849937} normal block at 0x00000264E1DFE130, 8 bytes long.
 Data: <    d   > 00 00 DA E1 64 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x00000264E1DEDCC0, 1080 bytes long.
 Data: <        \       > 10 03 00 00 CD CD CD CD 5C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000264E1DF1150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:53:23 (13252): wrapper (7.9.26016): starting
16:53:23 (13252): 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) : {3849937} normal block at 0x000001B2061ADB20, 8 bytes long.
 Data: <        > 00 00 D9 07 B2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x000001B20628E4C0, 1080 bytes long.
 Data: < U      L       > C4 55 00 00 CD CD CD CD 4C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B2061A0BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:25:58 (13792): wrapper (7.9.26016): starting
10:25:58 (13792): 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) : {3849937} normal block at 0x000001B6086EE0C0, 8 bytes long.
 Data: <  l     > 00 00 6C 08 B6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x000001B6086DDCC0, 1080 bytes long.
 Data: < c              > CC 63 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B6086E2450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
03:38:29 (29860): wrapper (7.9.26016): starting
03:38:29 (29860): 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
12:16:09 (29860): C:/Windows/system32/cmd.exe exited; CPU time 29788.718750
12:16:09 (29860): 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: 662841350 bytes.
Dumping objects ->
{3850025} normal block at 0x000002085C71DA00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850014} normal block at 0x000002085C71E100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850003} normal block at 0x000002085C71D8B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849992} normal block at 0x000002085C71DAE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849981} normal block at 0x000002085AC04750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849950} normal block at 0x000002085C76B230, 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) : {3849937} normal block at 0x000002085ABFDFA0, 8 bytes long.
 Data: <  &#239;Z    > 00 00 EF 5A 08 02 00 00 
{3848644} normal block at 0x000002085ABFDFF0, 8 bytes long.
 Data: <&#192;&#220;&#190;Z    > C0 DC BE 5A 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002085ABF1290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002085ABF22A0, 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 0x000002085AC06560, 16 bytes long.
 Data: <&#184;q&#192;Z            > B8 71 C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002085AC06920, 16 bytes long.
 Data: < q&#192;Z            > 90 71 C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002085AC00430, 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 0x000002085AC06100, 16 bytes long.
 Data: <hq&#192;Z            > 68 71 C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002085AC064C0, 16 bytes long.
 Data: <@q&#192;Z            > 40 71 C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002085AC061F0, 16 bytes long.
 Data: < q&#192;Z            > 18 71 C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002085AC06DD0, 16 bytes long.
 Data: <&#240;p&#192;Z            > F0 70 C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002085AC04590, 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 0x000002085AC06740, 16 bytes long.
 Data: < &#203;&#190;Z            > 18 CB BE 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002085ABFFB90, 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 0x000002085AC06470, 16 bytes long.
 Data: <&#240;&#202;&#190;Z            > F0 CA BE 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002085AC06510, 16 bytes long.
 Data: <&#200;&#202;&#190;Z            > C8 CA BE 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002085AC06420, 16 bytes long.
 Data: <&#160;&#202;&#190;Z            > A0 CA BE 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002085AC063D0, 16 bytes long.
 Data: <x&#202;&#190;Z            > 78 CA BE 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002085AC06010, 16 bytes long.
 Data: <P&#202;&#190;Z            > 50 CA BE 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002085AC06600, 16 bytes long.
 Data: <(&#202;&#190;Z            > 28 CA BE 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002085AC00010, 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 0x000002085AC06150, 16 bytes long.
 Data: < &#202;&#190;Z            > 00 CA BE 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002085ABECA00, 320 bytes long.
 Data: <Pa&#192;Z      &#192;Z    > 50 61 C0 5A 08 02 00 00 10 00 C0 5A 08 02 00 00 
{276} normal block at 0x000002085AC06B00, 16 bytes long.
 Data: <&#208;p&#192;Z            > D0 70 C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002085AC06BF0, 16 bytes long.
 Data: <&#168;p&#192;Z            > A8 70 C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002085ABFFD10, 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 0x000002085AC066F0, 16 bytes long.
 Data: < p&#192;Z            > 80 70 C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002085AC00250, 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 0x000002085AC060B0, 16 bytes long.
 Data: <&#200;o&#192;Z            > C8 6F C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002085AC06D80, 16 bytes long.
 Data: <&#160;o&#192;Z            > A0 6F C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002085AC06060, 16 bytes long.
 Data: <xo&#192;Z            > 78 6F C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002085AC061A0, 16 bytes long.
 Data: <Po&#192;Z            > 50 6F C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002085AC06BA0, 16 bytes long.
 Data: <(o&#192;Z            > 28 6F C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002085AC06240, 16 bytes long.
 Data: < o&#192;Z            > 00 6F C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002085AC06D30, 16 bytes long.
 Data: <0A&#192;Z            > 30 41 C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002085AC04130, 40 bytes long.
 Data: <0m&#192;Z    0&#178;v\    > 30 6D C0 5A 08 02 00 00 30 B2 76 5C 08 02 00 00 
{262} normal block at 0x000002085AC06330, 16 bytes long.
 Data: <&#224;n&#192;Z            > E0 6E C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002085AC06CE0, 16 bytes long.
 Data: <&#184;n&#192;Z            > B8 6E C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002085ABFFBF0, 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 0x000002085AC066A0, 16 bytes long.
 Data: < n&#192;Z            > 90 6E C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002085AC06E90, 992 bytes long.
 Data: <&#160;f&#192;Z    &#240;&#251;&#191;Z    > A0 66 C0 5A 08 02 00 00 F0 FB BF 5A 08 02 00 00 
{94} normal block at 0x000002085AC00730, 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 0x000002085ABFD870, 16 bytes long.
 Data: <`C&#192;Z            > 60 43 C0 5A 08 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002085AC04360, 40 bytes long.
 Data: <p&#216;&#191;Z    0 &#192;Z    > 70 D8 BF 5A 08 02 00 00 30 07 C0 5A 08 02 00 00 
{71} normal block at 0x000002085ABFDF00, 16 bytes long.
 Data: < &#234; l&#246;           > 80 EA 00 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002085ABFD5F0, 16 bytes long.
 Data: <@&#233; l&#246;           > 40 E9 00 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002085ABFD6E0, 16 bytes long.
 Data: <&#248;W&#253;k&#246;           > F8 57 FD 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002085ABFDEB0, 16 bytes long.
 Data: <&#216;W&#253;k&#246;           > D8 57 FD 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002085ABFE130, 16 bytes long.
 Data: <P &#253;k&#246;           > 50 04 FD 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002085ABFE180, 16 bytes long.
 Data: <0 &#253;k&#246;           > 30 04 FD 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002085ABFE4A0, 16 bytes long.
 Data: <&#224; &#253;k&#246;           > E0 02 FD 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002085ABFD690, 16 bytes long.
 Data: <  &#253;k&#246;           > 10 04 FD 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002085ABFE450, 16 bytes long.
 Data: <p &#253;k&#246;           > 70 04 FD 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002085ABFD7D0, 16 bytes long.
 Data: < &#192;&#251;k&#246;           > 18 C0 FB 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>