Task 38628553

Name	JNK1_RE_A18_A21_r0_4-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-1-6-RND8173_0
Workunit	31578175
Created	24 Apr 2026, 19:46:06 UTC
Sent	24 Apr 2026, 19:46:12 UTC
Report deadline	29 Apr 2026, 19:46:12 UTC
Received	25 Apr 2026, 17:19:44 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	640564
Run time	5 hours 59 min 25 sec
CPU time	5 hours 59 min 25 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	10,691.83 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	666.32 MB
Peak swap size	3.73 GB
Peak disk usage	3.14 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:08:00 (24276): wrapper (7.9.26016): starting
16:08:00 (24276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
run.bat
run.sh
16:08:28 (24276): Library/usr/bin/tar.exe exited; CPU time 0.140625
16:08:28 (24276): 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) : {3835111} normal block at 0x0000015700047490, 8 bytes long.
 Data: <    W   > 00 00 B4 01 57 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000015701D01F60, 1080 bytes long.
 Data: < V      @       > 88 56 00 00 CD CD CD CD 40 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000015700050AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:43:54 (44016): wrapper (7.9.26016): starting
16:43:54 (44016): 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) : {1459} normal block at 0x00000221D70C1C70, 8 bytes long.
 Data: <    !   > 00 00 08 D7 21 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000221D70C41D0, 1080 bytes long.
 Data: <l       D       > 6C 03 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
20:02:31 (12892): wrapper (7.9.26016): starting
20:02:31 (12892): 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) : {1459} normal block at 0x000001AE2C362820, 8 bytes long.
 Data: <   -    > 00 00 C2 2D AE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001AE2C3641F0, 1080 bytes long.
 Data: <        <       > 94 95 00 00 CD CD CD CD 3C 01 00 00 00 00 00 00 
Object dump complete.
04:41:36 (2432): wrapper (7.9.26016): starting
04:41:36 (2432): 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) : {1459} normal block at 0x000001E92CB82030, 8 bytes long.
 Data: <   ,    > 00 00 B4 2C E9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001E92CB841D0, 1080 bytes long.
 Data: <|       L       > 7C 1B 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
05:58:34 (10760): wrapper (7.9.26016): starting
05:58:34 (10760): 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) : {1459} normal block at 0x00000232B6C01F00, 8 bytes long.
 Data: <    2   > 00 00 BC B6 32 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000232B6C041E0, 1080 bytes long.
 Data: < U      L       > 10 55 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
06:14:53 (51460): wrapper (7.9.26016): starting
06:14:53 (51460): 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) : {1459} normal block at 0x000002726B741E00, 8 bytes long.
 Data: <  qkr   > 00 00 71 6B 72 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002726B7441D0, 1080 bytes long.
 Data: <        D       > 98 C3 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
08:43:02 (50008): wrapper (7.9.26016): starting
08:43:02 (50008): 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
13:19:18 (50008): C:/Windows/system32/cmd.exe exited; CPU time 16249.468750
13:19:18 (50008): 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: 289237832 bytes.
Dumping objects ->
{1547} normal block at 0x00000171FFE8E0F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1536} normal block at 0x00000171FFE8E080, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1525} normal block at 0x00000171FFE8E010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1514} normal block at 0x00000171FFE8DF30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1503} normal block at 0x00000171FFE8DFA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1472} normal block at 0x00000171FFE7BBC0, 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) : {1459} normal block at 0x00000171FFE921E0, 8 bytes long.
 Data: <    q   > 00 00 E6 FF 71 01 00 00 
{303} normal block at 0x00000171FFE920A0, 8 bytes long.
 Data: <pB  q   > 70 42 E9 FF 71 01 00 00 
{294} normal block at 0x00000171FFE760F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000171FFE925A0, 16 bytes long.
 Data: <xA  q           > 78 41 E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000171FFE91B00, 16 bytes long.
 Data: <PA  q           > 50 41 E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000171FFE8BDE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000171FFE91CE0, 16 bytes long.
 Data: <(A  q           > 28 41 E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000171FFE91A10, 16 bytes long.
 Data: < A  q           > 00 41 E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000171FFE924B0, 16 bytes long.
 Data: < @  q           > D8 40 E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000171FFE91C90, 16 bytes long.
 Data: < @  q           > B0 40 E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000171FFE8DEC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000171FFE92460, 16 bytes long.
 Data: < `  q           > 88 60 E7 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000171FFE8C020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000171FFE92320, 16 bytes long.
 Data: <``  q           > 60 60 E7 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000171FFE919C0, 16 bytes long.
 Data: <8`  q           > 38 60 E7 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000171FFE92550, 16 bytes long.
 Data: < `  q           > 10 60 E7 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000171FFE922D0, 16 bytes long.
 Data: < _  q           > E8 5F E7 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000171FFE92280, 16 bytes long.
 Data: < _  q           > C0 5F E7 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000171FFE92140, 16 bytes long.
 Data: < _  q           > 98 5F E7 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000171FFE8C260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000171FFE926E0, 16 bytes long.
 Data: <p_  q           > 70 5F E7 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000171FFE75F70, 320 bytes long.
 Data: < &  q   `   q   > E0 26 E9 FF 71 01 00 00 60 C2 E8 FF 71 01 00 00 
{273} normal block at 0x00000171FFE92730, 16 bytes long.
 Data: < @  q           > 90 40 E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000171FFE92500, 16 bytes long.
 Data: <h@  q           > 68 40 E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000171FFE8C320, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000171FFE92050, 16 bytes long.
 Data: <@@  q           > 40 40 E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000171FFE8C140, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000171FFE91DD0, 16 bytes long.
 Data: < ?  q           > 88 3F E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000171FFE92190, 16 bytes long.
 Data: <`?  q           > 60 3F E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000171FFE91FB0, 16 bytes long.
 Data: <8?  q           > 38 3F E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000171FFE91C40, 16 bytes long.
 Data: < ?  q           > 10 3F E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000171FFE920F0, 16 bytes long.
 Data: < >  q           > E8 3E E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000171FFE925F0, 16 bytes long.
 Data: < >  q           > C0 3E E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000171FFE91D30, 16 bytes long.
 Data: <@   q           > 40 DB E8 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000171FFE8DB40, 40 bytes long.
 Data: <0   q       q   > 30 1D E9 FF 71 01 00 00 C0 BB E7 FF 71 01 00 00 
{259} normal block at 0x00000171FFE91A60, 16 bytes long.
 Data: < >  q           > A0 3E E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000171FFE92640, 16 bytes long.
 Data: <x>  q           > 78 3E E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000171FFE8C6E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000171FFE92230, 16 bytes long.
 Data: <P>  q           > 50 3E E9 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000171FFE93E50, 992 bytes long.
 Data: <0"  q       q   > 30 22 E9 FF 71 01 00 00 E0 C6 E8 FF 71 01 00 00 
{91} normal block at 0x00000171FFE8BCC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000171FFE86D80, 16 bytes long.
 Data: <P   q           > 50 DE E8 FF 71 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000171FFE8DE50, 40 bytes long.
 Data: < m  q       q   > 80 6D E8 FF 71 01 00 00 C0 BC E8 FF 71 01 00 00 
{68} normal block at 0x00000171FFE86AB0, 16 bytes long.
 Data: <                > 80 EA 16 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000171FFE86E20, 16 bytes long.
 Data: <@               > 40 E9 16 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000171FFE872D0, 16 bytes long.
 Data: < W              > F8 57 13 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000171FFE87280, 16 bytes long.
 Data: < W              > D8 57 13 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000171FFE87690, 16 bytes long.
 Data: <P               > 50 04 13 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000171FFE86D30, 16 bytes long.
 Data: <0               > 30 04 13 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000171FFE86DD0, 16 bytes long.
 Data: <                > E0 02 13 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000171FFE86EC0, 16 bytes long.
 Data: <                > 10 04 13 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000171FFE86A60, 16 bytes long.
 Data: <p               > 70 04 13 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000171FFE87410, 16 bytes long.
 Data: <                > 18 C0 11 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>