Task 38641985

Name	JNK1_RE_A02_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-5-6-RND5265_1
Workunit	31584222
Created	3 May 2026, 19:48:47 UTC
Sent	3 May 2026, 19:48:49 UTC
Report deadline	8 May 2026, 19:48:49 UTC
Received	7 May 2026, 7:53:37 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	523907
Run time	1 days 17 hours 48 min 30 sec
CPU time	1 days 17 hours 31 min 53 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	1,867.10 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	641.15 MB
Peak swap size	2.93 GB
Peak disk usage	3.09 GB
Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
01:08:19 (7636): wrapper (7.9.26016): starting
01:08:19 (7636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A07_0.pdb
QB_A02_A07_0.xml
QB_A02_A07.inpcrd
QB_A02_A07_input.yaml
QB_A02_A07.pdb
QB_A02_A07.prmtop
QB_A02_A07_sys.xml
run.bat
run.sh
01:08:21 (7636): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:08:21 (7636): 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\6\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\6\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) : {3835181} normal block at 0x000002B986239980, 8 bytes long.
 Data: <        > 00 00 14 86 B9 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002B9868FEAF0, 1080 bytes long.
 Data: < .      @       > 20 2E 00 00 CD CD CD CD 40 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002B986231B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:52:15 (27512): wrapper (7.9.26016): starting
08:52:15 (27512): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\6\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849864} normal block at 0x000001CC0C0D9660, 8 bytes long.
 Data: <        > 00 00 E9 0B CC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x000001CC0E5963E0, 1080 bytes long.
 Data: <|f      L       > 7C 66 00 00 CD CD CD CD 4C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CC0C0D19D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:14:11 (15436): wrapper (7.9.26016): starting
09:14:11 (15436): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\6\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849864} normal block at 0x000001CF55FC9AC0, 8 bytes long.
 Data: <   U    > 00 00 E3 55 CF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x000001CF5673EAF0, 1080 bytes long.
 Data: <                > F0 10 00 00 CD CD CD CD 04 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CF55FC1750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:20:26 (17964): wrapper (7.9.26016): starting
11:20:26 (17964): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\6\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
08:19:47 (17964): C:/Windows/system32/cmd.exe exited; CPU time 75086.156250
08:19:47 (17964): 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: 1274202900 bytes.
Dumping objects ->
{3849952} normal block at 0x0000026DB971F0A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849941} normal block at 0x0000026DB971F030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849930} normal block at 0x0000026DB971EFC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849919} normal block at 0x0000026DB971F6C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849908} normal block at 0x0000026DB7314930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849877} normal block at 0x0000026DB9769F20, 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) : {3849864} normal block at 0x0000026DB7309520, 8 bytes long.
 Data: <   &#183;m   > 00 00 1F B7 6D 02 00 00 
{3848646} normal block at 0x0000026DB7309A70, 8 bytes long.
 Data: <&#160;i|&#185;m   > A0 69 7C B9 6D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026DB7301B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026DB730A500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000026DB7316F50, 16 bytes long.
 Data: < s1&#183;m           > 88 73 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026DB7316A50, 16 bytes long.
 Data: <`s1&#183;m           > 60 73 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026DB7310580, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000026DB7316F00, 16 bytes long.
 Data: <8s1&#183;m           > 38 73 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026DB7316140, 16 bytes long.
 Data: < s1&#183;m           > 10 73 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026DB7316C30, 16 bytes long.
 Data: <&#232;r1&#183;m           > E8 72 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026DB73161E0, 16 bytes long.
 Data: <&#192;r1&#183;m           > C0 72 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026DB7314E00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000026DB7316A00, 16 bytes long.
 Data: <  0&#183;m           > 08 06 30 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026DB7310280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000026DB7316FF0, 16 bytes long.
 Data: <&#224; 0&#183;m           > E0 05 30 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026DB7316870, 16 bytes long.
 Data: <&#184; 0&#183;m           > B8 05 30 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026DB7316EB0, 16 bytes long.
 Data: <  0&#183;m           > 90 05 30 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026DB7316410, 16 bytes long.
 Data: <h 0&#183;m           > 68 05 30 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026DB7316820, 16 bytes long.
 Data: <@ 0&#183;m           > 40 05 30 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026DB73169B0, 16 bytes long.
 Data: <  0&#183;m           > 18 05 30 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026DB73108E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000026DB73167D0, 16 bytes long.
 Data: <&#240; 0&#183;m           > F0 04 30 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026DB73004F0, 320 bytes long.
 Data: <&#208;g1&#183;m   &#224; 1&#183;m   > D0 67 31 B7 6D 02 00 00 E0 08 31 B7 6D 02 00 00 
{277} normal block at 0x0000026DB73160A0, 16 bytes long.
 Data: <&#160;r1&#183;m           > A0 72 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026DB7316BE0, 16 bytes long.
 Data: <xr1&#183;m           > 78 72 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026DB7310FA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000026DB73162D0, 16 bytes long.
 Data: <Pr1&#183;m           > 50 72 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026DB7310820, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000026DB73166E0, 16 bytes long.
 Data: < q1&#183;m           > 98 71 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026DB7316D70, 16 bytes long.
 Data: <pq1&#183;m           > 70 71 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026DB7316690, 16 bytes long.
 Data: <Hq1&#183;m           > 48 71 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026DB7316780, 16 bytes long.
 Data: < q1&#183;m           > 20 71 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026DB73165F0, 16 bytes long.
 Data: <&#248;p1&#183;m           > F8 70 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026DB7316960, 16 bytes long.
 Data: <&#208;p1&#183;m           > D0 70 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026DB7316730, 16 bytes long.
 Data: < J1&#183;m           > 10 4A 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026DB7314A10, 40 bytes long.
 Data: <0g1&#183;m    &#159;v&#185;m   > 30 67 31 B7 6D 02 00 00 20 9F 76 B9 6D 02 00 00 
{263} normal block at 0x0000026DB7316910, 16 bytes long.
 Data: <&#176;p1&#183;m           > B0 70 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026DB73165A0, 16 bytes long.
 Data: < p1&#183;m           > 88 70 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026DB73105E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000026DB73168C0, 16 bytes long.
 Data: <`p1&#183;m           > 60 70 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026DB7317060, 992 bytes long.
 Data: <&#192;h1&#183;m   &#224; 1&#183;m   > C0 68 31 B7 6D 02 00 00 E0 05 31 B7 6D 02 00 00 
{95} normal block at 0x0000026DB7310D60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000026DB73094D0, 16 bytes long.
 Data: <PH1&#183;m           > 50 48 31 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000026DB7314850, 40 bytes long.
 Data: <&#208;&#148;0&#183;m   ` 1&#183;m   > D0 94 30 B7 6D 02 00 00 60 0D 31 B7 6D 02 00 00 
{72} normal block at 0x0000026DB7309480, 16 bytes long.
 Data: < &#234; &#217;&#246;           > 80 EA 20 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026DB7309430, 16 bytes long.
 Data: <@&#233; &#217;&#246;           > 40 E9 20 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026DB7308DA0, 16 bytes long.
 Data: <&#248;W &#217;&#246;           > F8 57 1D D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026DB7309930, 16 bytes long.
 Data: <&#216;W &#217;&#246;           > D8 57 1D D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026DB7309AC0, 16 bytes long.
 Data: <P  &#217;&#246;           > 50 04 1D D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026DB7308FD0, 16 bytes long.
 Data: <0  &#217;&#246;           > 30 04 1D D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026DB73093E0, 16 bytes long.
 Data: <&#224;  &#217;&#246;           > E0 02 1D D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026DB7309390, 16 bytes long.
 Data: <   &#217;&#246;           > 10 04 1D D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026DB73099D0, 16 bytes long.
 Data: <p  &#217;&#246;           > 70 04 1D D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026DB7309340, 16 bytes long.
 Data: < &#192; &#217;&#246;           > 18 C0 1B D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>