Task 38613364

Name	JNK1_A10_A09_r0_5-QUICO_ATM_OpenFF_JNK1-3-6-RND6201_0
Workunit	31565858
Created	16 Apr 2026, 19:06:15 UTC
Sent	16 Apr 2026, 19:06:24 UTC
Report deadline	21 Apr 2026, 19:06:24 UTC
Received	17 Apr 2026, 1:44:41 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	652067
Run time	4 hours 42 min 29 sec
CPU time	4 hours 2 min 39 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	14,908.05 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	713.57 MB
Peak swap size	6.89 GB
Peak disk usage	3.09 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:32:17 (10568): wrapper (7.9.26016): starting
15:32:17 (10568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A09_0.pdb
QB_A10_A09_0.xml
QB_A10_A09.inpcrd
QB_A10_A09_input.yaml
QB_A10_A09.pdb
QB_A10_A09.prmtop
QB_A10_A09_sys.xml
run.bat
run.sh
15:32:18 (10568): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:32:18 (10568): 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\1\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\1\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.
16:49:36 (13788): wrapper (7.9.26016): starting
16:49:36 (13788): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
16:58:39 (13144): wrapper (7.9.26016): starting
16:58:39 (13144): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1529} normal block at 0x0000017D058B51E0, 8 bytes long.
 Data: <    }   > 00 00 CC 05 7D 01 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000017D058B5940, 1080 bytes long.
 Data: < 3              > 88 33 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
Object dump complete.
17:01:47 (4424): wrapper (7.9.26016): starting
17:01:47 (4424): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
21:44:15 (4424): C:/Windows/system32/cmd.exe exited; CPU time 14559.562500
21:44:15 (4424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 202548740 bytes.
Dumping objects ->
{1618} normal block at 0x000002A229183D30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1607} normal block at 0x000002A229183A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1596} normal block at 0x000002A229183BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1585} normal block at 0x000002A229183940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1574} normal block at 0x000002A229183EF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1543} normal block at 0x000002A22916F0E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1532} normal block at 0x000002A229170E30, 255 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) : {1529} normal block at 0x000002A229184D70, 8 bytes long.
 Data: <  c)    > 00 00 63 29 A2 02 00 00 
{920} normal block at 0x000002A2291711F0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{301} normal block at 0x000002A229184BE0, 8 bytes long.
 Data: <0Y )    > 30 59 18 29 A2 02 00 00 
{292} normal block at 0x000002A2291716C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002A229184F00, 16 bytes long.
 Data: <8X )            > 38 58 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A229184B40, 16 bytes long.
 Data: < X )            > 10 58 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A2291812D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002A229184D20, 16 bytes long.
 Data: < W )            > E8 57 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A229184B90, 16 bytes long.
 Data: < W )            > C0 57 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A229184AA0, 16 bytes long.
 Data: < W )            > 98 57 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A229184730, 16 bytes long.
 Data: <pW )            > 70 57 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A229183E10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002A229184CD0, 16 bytes long.
 Data: <X  )            > 58 FC 16 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A229180730, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002A2291853B0, 16 bytes long.
 Data: <0  )            > 30 FC 16 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A229184F50, 16 bytes long.
 Data: <   )            > 08 FC 16 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A229184910, 16 bytes long.
 Data: <   )            > E0 FB 16 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A229184EB0, 16 bytes long.
 Data: <   )            > B8 FB 16 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A229184E60, 16 bytes long.
 Data: <   )            > 90 FB 16 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A229185220, 16 bytes long.
 Data: <h  )            > 68 FB 16 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A229180F10, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x000002A2291850E0, 16 bytes long.
 Data: <@  )            > 40 FB 16 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A22916FB40, 320 bytes long.
 Data: < P )       )    > E0 50 18 29 A2 02 00 00 10 0F 18 29 A2 02 00 00 
{271} normal block at 0x000002A2291848C0, 16 bytes long.
 Data: <PW )            > 50 57 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A2291849B0, 16 bytes long.
 Data: <(W )            > 28 57 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A229181270, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002A229184A50, 16 bytes long.
 Data: < W )            > 00 57 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A229180D30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002A229184550, 16 bytes long.
 Data: <HV )            > 48 56 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A229185180, 16 bytes long.
 Data: < V )            > 20 56 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A229184FF0, 16 bytes long.
 Data: < U )            > F8 55 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A229184C30, 16 bytes long.
 Data: < U )            > D0 55 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A229185360, 16 bytes long.
 Data: < U )            > A8 55 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A229184AF0, 16 bytes long.
 Data: < U )            > 80 55 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A229184A00, 16 bytes long.
 Data: < = )            > A0 3D 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A229183DA0, 40 bytes long.
 Data: < J )       )    > 00 4A 18 29 A2 02 00 00 E0 F0 16 29 A2 02 00 00 
{257} normal block at 0x000002A229184960, 16 bytes long.
 Data: <`U )            > 60 55 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A229184C80, 16 bytes long.
 Data: <8U )            > 38 55 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A229181210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002A229185310, 16 bytes long.
 Data: < U )            > 10 55 18 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002A229185510, 992 bytes long.
 Data: < S )       )    > 10 53 18 29 A2 02 00 00 10 12 18 29 A2 02 00 00 
{89} normal block at 0x000002A229180430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002A22917D4A0, 16 bytes long.
 Data: <@  )            > 40 C4 16 29 A2 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002A22916C440, 40 bytes long.
 Data: <   )    0  )    > A0 D4 17 29 A2 02 00 00 30 04 18 29 A2 02 00 00 
{66} normal block at 0x000002A22917D950, 16 bytes long.
 Data: <                > 80 EA 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A22917D5E0, 16 bytes long.
 Data: <@               > 40 E9 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A22917D3B0, 16 bytes long.
 Data: < W              > F8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A22917D270, 16 bytes long.
 Data: < W              > D8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A22917D400, 16 bytes long.
 Data: <P               > 50 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A22917DC70, 16 bytes long.
 Data: <0               > 30 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A22917D860, 16 bytes long.
 Data: <                > E0 02 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A22917D1D0, 16 bytes long.
 Data: <                > 10 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A22917CE60, 16 bytes long.
 Data: <p               > 70 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A22917D130, 16 bytes long.
 Data: <                > 18 C0 0E A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>