Task 38642295

Name	JNK1_RE_A05_A09_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1_RE-5-6-RND3635_0
Workunit	31589012
Created	6 May 2026, 14:02:25 UTC
Sent	6 May 2026, 14:02:26 UTC
Report deadline	11 May 2026, 14:02:26 UTC
Received	9 May 2026, 20:57:32 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	622134
Run time	2 days 2 hours 42 min 11 sec
CPU time	2 days 0 hours 41 min 24 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	1,192.81 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	658.05 MB
Peak swap size	2.93 GB
Peak disk usage	3.10 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:04:46 (14864): wrapper (7.9.26016): starting
07:04:46 (14864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A09_0.pdb
QB_A05_A09_0.xml
QB_A05_A09.inpcrd
QB_A05_A09_input.yaml
QB_A05_A09.pdb
QB_A05_A09.prmtop
QB_A05_A09_sys.xml
run.bat
run.sh
07:04:49 (14864): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:04:49 (14864): 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\7\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\7\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) : {3835370} normal block at 0x00000274CFFDD740, 8 bytes long.
 Data: <    t   > 00 00 AF D1 74 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833942} normal block at 0x00000274CFFCD4A0, 1080 bytes long.
 Data: <`)              > 60 29 00 00 CD CD CD CD 10 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000274CFFD1260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:35:00 (7128): wrapper (7.9.26016): starting
16:35:00 (7128): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1724} normal block at 0x0000012FF76B5F50, 8 bytes long.
 Data: <    /   > 00 00 0D F9 2F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x0000012FF76B64D0, 1080 bytes long.
 Data: <<-              > 3C 2D 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
17:00:43 (16072): wrapper (7.9.26016): starting
17:00:43 (16072): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1724} normal block at 0x000001963A0F77B0, 8 bytes long.
 Data: <  U:    > 00 00 55 3A 96 01 00 00 
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x000001963A0F8320, 1080 bytes long.
 Data: < )              > 88 29 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
13:53:15 (13012): wrapper (7.9.26016): starting
13:53:15 (13012): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:56:03 (13012): C:/Windows/system32/cmd.exe exited; CPU time 100.593750
13:56:03 (13012): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 1805690 bytes.
Dumping objects ->
{1813} normal block at 0x000001AB9CAA4010, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1802} normal block at 0x000001AB9CAA44E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1791} normal block at 0x000001AB9CAA4390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1780} normal block at 0x000001AB9CAA41D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1769} normal block at 0x000001AB9CAA4470, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1738} normal block at 0x000001AB9CA90520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1727} normal block at 0x000001AB9CA8E220, 180 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) : {1724} normal block at 0x000001AB9CAA4CC0, 8 bytes long.
 Data: <        > 00 00 A6 9C AB 01 00 00 
{1002} normal block at 0x000001AB9CA8BE30, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{297} normal block at 0x000001AB9CAA5080, 8 bytes long.
 Data: <@8      > 40 38 AA 9C AB 01 00 00 
{288} normal block at 0x000001AB9CA91E90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001AB9CAA5940, 16 bytes long.
 Data: < _              > 08 5F AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AB9CAA58F0, 16 bytes long.
 Data: < ^              > E0 5E AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AB9CAA0000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001AB9CAA51C0, 16 bytes long.
 Data: < ^              > B8 5E AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AB9CAA56C0, 16 bytes long.
 Data: < ^              > 90 5E AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AB9CAA4FE0, 16 bytes long.
 Data: <h^              > 68 5E AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AB9CAA58A0, 16 bytes long.
 Data: <@^              > 40 5E AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AB9CAA4320, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001AB9CAA50D0, 16 bytes long.
 Data: <                > D8 EF A8 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AB9CAA0900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001AB9CAA4E50, 16 bytes long.
 Data: <                > B0 EF A8 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AB9CAA5030, 16 bytes long.
 Data: <                > 88 EF A8 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AB9CAA54E0, 16 bytes long.
 Data: <`               > 60 EF A8 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AB9CAA5170, 16 bytes long.
 Data: <8               > 38 EF A8 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AB9CAA4C20, 16 bytes long.
 Data: <                > 10 EF A8 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AB9CAA5440, 16 bytes long.
 Data: <                > E8 EE A8 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AB9CAA0600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001AB9CAA5A80, 16 bytes long.
 Data: <                > C0 EE A8 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AB9CA8EEC0, 320 bytes long.
 Data: < Z              > 80 5A AA 9C AB 01 00 00 00 06 AA 9C AB 01 00 00 
{267} normal block at 0x000001AB9CAA4F90, 16 bytes long.
 Data: < ^              > 20 5E AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AB9CAA4F40, 16 bytes long.
 Data: < ]              > F8 5D AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AB9CA9FFA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001AB9CAA52B0, 16 bytes long.
 Data: < ]              > D0 5D AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AB9CAA0A80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001AB9CAA53A0, 16 bytes long.
 Data: < ]              > 18 5D AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AB9CAA5670, 16 bytes long.
 Data: < \              > F0 5C AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AB9CAA4EF0, 16 bytes long.
 Data: < \              > C8 5C AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AB9CAA5850, 16 bytes long.
 Data: < \              > A0 5C AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AB9CAA5B70, 16 bytes long.
 Data: <x\              > 78 5C AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AB9CAA5260, 16 bytes long.
 Data: <P\              > 50 5C AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AB9CAA5490, 16 bytes long.
 Data: <@B              > 40 42 AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AB9CAA4240, 40 bytes long.
 Data: < T              > 90 54 AA 9C AB 01 00 00 20 05 A9 9C AB 01 00 00 
{253} normal block at 0x000001AB9CAA5990, 16 bytes long.
 Data: <0\              > 30 5C AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AB9CAA5800, 16 bytes long.
 Data: < \              > 08 5C AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001AB9CAA06C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001AB9CAA5210, 16 bytes long.
 Data: < [              > E0 5B AA 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001AB9CAA5BE0, 992 bytes long.
 Data: < R              > 10 52 AA 9C AB 01 00 00 C0 06 AA 9C AB 01 00 00 
{85} normal block at 0x000001AB9CAA0720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001AB9CA9C950, 16 bytes long.
 Data: <p               > 70 EB A8 9C AB 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001AB9CA8EB70, 40 bytes long.
 Data: <P               > 50 C9 A9 9C AB 01 00 00 20 07 AA 9C AB 01 00 00 
{62} normal block at 0x000001AB9CA9C900, 16 bytes long.
 Data: <                > 80 EA A3 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AB9CA9C8B0, 16 bytes long.
 Data: <@               > 40 E9 A3 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AB9CA9CCC0, 16 bytes long.
 Data: < W              > F8 57 A0 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AB9CA9CF90, 16 bytes long.
 Data: < W              > D8 57 A0 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AB9CA9D620, 16 bytes long.
 Data: <P               > 50 04 A0 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AB9CA9D3A0, 16 bytes long.
 Data: <0               > 30 04 A0 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AB9CA9CF40, 16 bytes long.
 Data: <                > E0 02 A0 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001AB9CA9CB30, 16 bytes long.
 Data: <                > 10 04 A0 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001AB9CA9D490, 16 bytes long.
 Data: <p               > 70 04 A0 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001AB9CA9CA90, 16 bytes long.
 Data: <                > 18 C0 9E 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>