Task 38608980

Name	JNK1_A14_A21_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1-5-6-RND6853_1
Workunit	31562140
Created	14 Apr 2026, 20:02:09 UTC
Sent	14 Apr 2026, 20:02:13 UTC
Report deadline	19 Apr 2026, 20:02:13 UTC
Received	15 Apr 2026, 9:27:07 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	608932
Run time	4 hours 45 min 39 sec
CPU time	4 hours 33 min 2 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	11,157.16 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	671.33 MB
Peak swap size	6.74 GB
Peak disk usage	3.09 GB
Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
20:06:42 (6060): wrapper (7.9.26016): starting
20:06:42 (6060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A21_0.pdb
QB_A14_A21_0.xml
QB_A14_A21.inpcrd
QB_A14_A21_input.yaml
QB_A14_A21.pdb
QB_A14_A21.prmtop
QB_A14_A21_sys.xml
run.bat
run.sh
20:06:43 (6060): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:06:43 (6060): 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) : {3835169} normal block at 0x00000243914A70D0, 8 bytes long.
 Data: <  H C   > 00 00 48 91 43 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000024393111A20, 1080 bytes long.
 Data: < '              > F8 27 00 00 CD CD CD CD CC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000243914B0740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:02:42 (29300): wrapper (7.9.26016): starting
07:02:42 (29300): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:25:06 (29300): C:/Windows/system32/cmd.exe exited; CPU time 8268.609375
09:25:06 (29300): 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: 150940904 bytes.
Dumping objects ->
{3849940} normal block at 0x000002934C321560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849929} normal block at 0x000002934C3213A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849918} normal block at 0x000002934C320AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849907} normal block at 0x000002934C3215D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849896} normal block at 0x000002934C320ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849865} normal block at 0x000002934C416120, 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) : {3849852} normal block at 0x000002934A867640, 8 bytes long.
 Data: <   L&#147;   > 00 00 19 4C 93 02 00 00 
{3848640} normal block at 0x000002934A867370, 8 bytes long.
 Data: <&#192;%GL&#147;   > C0 25 47 4C 93 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002934A870B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002934A85B090, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002934A8726F0, 16 bytes long.
 Data: <&#248;B&#135;J&#147;           > F8 42 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002934A871D90, 16 bytes long.
 Data: <&#208;B&#135;J&#147;           > D0 42 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002934A86B960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002934A871FC0, 16 bytes long.
 Data: <&#168;B&#135;J&#147;           > A8 42 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002934A8725B0, 16 bytes long.
 Data: < B&#135;J&#147;           > 80 42 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002934A871F70, 16 bytes long.
 Data: <XB&#135;J&#147;           > 58 42 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002934A8729C0, 16 bytes long.
 Data: <0B&#135;J&#147;           > 30 42 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002934A86DBA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002934A871CF0, 16 bytes long.
 Data: < a&#133;J&#147;           > 88 61 85 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002934A86BEA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002934A871C00, 16 bytes long.
 Data: <`a&#133;J&#147;           > 60 61 85 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002934A871CA0, 16 bytes long.
 Data: <8a&#133;J&#147;           > 38 61 85 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002934A872100, 16 bytes long.
 Data: < a&#133;J&#147;           > 10 61 85 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002934A872010, 16 bytes long.
 Data: <&#232;`&#133;J&#147;           > E8 60 85 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002934A872150, 16 bytes long.
 Data: <&#192;`&#133;J&#147;           > C0 60 85 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002934A872970, 16 bytes long.
 Data: < `&#133;J&#147;           > 98 60 85 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002934A86C5C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002934A872560, 16 bytes long.
 Data: <p`&#133;J&#147;           > 70 60 85 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002934A856070, 320 bytes long.
 Data: <`%&#135;J&#147;   &#192;&#197;&#134;J&#147;   > 60 25 87 4A 93 02 00 00 C0 C5 86 4A 93 02 00 00 
{274} normal block at 0x000002934A871E30, 16 bytes long.
 Data: < B&#135;J&#147;           > 10 42 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002934A872920, 16 bytes long.
 Data: <&#232;A&#135;J&#147;           > E8 41 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002934A86BB40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002934A872B50, 16 bytes long.
 Data: <&#192;A&#135;J&#147;           > C0 41 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002934A86BD80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002934A872330, 16 bytes long.
 Data: < A&#135;J&#147;           > 08 41 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002934A872B00, 16 bytes long.
 Data: <&#224;@&#135;J&#147;           > E0 40 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002934A872060, 16 bytes long.
 Data: <&#184;@&#135;J&#147;           > B8 40 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002934A872740, 16 bytes long.
 Data: < @&#135;J&#147;           > 90 40 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002934A871C50, 16 bytes long.
 Data: <h@&#135;J&#147;           > 68 40 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002934A872AB0, 16 bytes long.
 Data: <@@&#135;J&#147;           > 40 40 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002934A872510, 16 bytes long.
 Data: < &#217;&#134;J&#147;           > 00 D9 86 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002934A86D900, 40 bytes long.
 Data: < %&#135;J&#147;    aAL&#147;   > 10 25 87 4A 93 02 00 00 20 61 41 4C 93 02 00 00 
{260} normal block at 0x000002934A8724C0, 16 bytes long.
 Data: < @&#135;J&#147;           > 20 40 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002934A872A60, 16 bytes long.
 Data: <&#248;?&#135;J&#147;           > F8 3F 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002934A86C500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002934A871D40, 16 bytes long.
 Data: <&#208;?&#135;J&#147;           > D0 3F 87 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002934A873FD0, 992 bytes long.
 Data: <@ &#135;J&#147;    &#197;&#134;J&#147;   > 40 1D 87 4A 93 02 00 00 00 C5 86 4A 93 02 00 00 
{92} normal block at 0x000002934A86C380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002934A8671E0, 16 bytes long.
 Data: <&#176;&#215;&#134;J&#147;           > B0 D7 86 4A 93 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002934A86D7B0, 40 bytes long.
 Data: <&#224;q&#134;J&#147;    &#195;&#134;J&#147;   > E0 71 86 4A 93 02 00 00 80 C3 86 4A 93 02 00 00 
{69} normal block at 0x000002934A8678C0, 16 bytes long.
 Data: < &#234;d}&#246;           > 80 EA 64 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002934A866CE0, 16 bytes long.
 Data: <@&#233;d}&#246;           > 40 E9 64 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002934A867780, 16 bytes long.
 Data: <&#248;Wa}&#246;           > F8 57 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002934A8672D0, 16 bytes long.
 Data: <&#216;Wa}&#246;           > D8 57 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002934A866E20, 16 bytes long.
 Data: <P a}&#246;           > 50 04 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002934A866D80, 16 bytes long.
 Data: <0 a}&#246;           > 30 04 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002934A867050, 16 bytes long.
 Data: <&#224; a}&#246;           > E0 02 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002934A866C90, 16 bytes long.
 Data: <  a}&#246;           > 10 04 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002934A867A50, 16 bytes long.
 Data: <p a}&#246;           > 70 04 61 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002934A8679B0, 16 bytes long.
 Data: < &#192;_}&#246;           > 18 C0 5F 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>