Task 38606209

Name JNK1_A10_A07_r0_1-QUICO_ATM_OpenFF_JNK1-0-6-RND2921_0
Workunit 31560015
Created 14 Apr 2026, 7:50:29 UTC
Sent 14 Apr 2026, 7:50:32 UTC
Report deadline 19 Apr 2026, 7:50:32 UTC
Received 16 Apr 2026, 7:03:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 9 hours 18 min 45 sec
CPU time 9 hours 18 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,508.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.89 MB
Peak swap size 12.75 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:33:17 (43244): wrapper (7.9.26016): starting
12:33:17 (43244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
12:33:18 (43244): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:33:18 (43244): 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) : {3835491} normal block at 0x000001423851E7C0, 8 bytes long.
 Data: <  I8B   > 00 00 49 38 42 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834084} normal block at 0x000001423850DE20, 1080 bytes long.
 Data: <8               > 38 94 00 00 CD CD CD CD F0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000014238511C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:44:51 (23272): wrapper (7.9.26016): starting
06:44:51 (23272): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#131;T&#131;u&#131;f&#131;B&#131;&#140;&#131;N&#131;g&#131;&#138;&#130;&#220;&#130;&#189;&#130;&#205;&#131;t&#131;@&#131;C&#131;&#139; C:\ProgramData\BOINC\slots\0\tmp &#130;&#205;&#138;&#249;&#130;&#201;&#145;&#182;&#141;&#221;&#130;&#181;&#130;&#220;&#130;&#183;&#129;B
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
16:02:42 (23272): C:/Windows/system32/cmd.exe exited; CPU time 33525.453125
16:02:42 (23272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 550304690 bytes.
Dumping objects ->
{1808} normal block at 0x00000292EBA53FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1797} normal block at 0x00000292EBA53990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1786} normal block at 0x00000292EBA53D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1775} normal block at 0x00000292EBA53F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1764} normal block at 0x00000292EBA53D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1733} normal block at 0x00000292EBA42820, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1722} normal block at 0x00000292EBA3BB70, 104 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) : {1719} normal block at 0x00000292EBA57BA0, 8 bytes long.
 Data: <        > 00 00 9D EB 92 02 00 00 
{1005} normal block at 0x00000292EBA3DE20, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{313} normal block at 0x00000292EBA58690, 8 bytes long.
 Data: <p       > 70 8B A5 EB 92 02 00 00 
{304} normal block at 0x00000292EBA3F670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x00000292EBA57E70, 16 bytes long.
 Data: <x               > 78 8A A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000292EBA585F0, 16 bytes long.
 Data: <P               > 50 8A A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000292EBA51B50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x00000292EBA57B50, 16 bytes long.
 Data: <(               > 28 8A A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000292EBA585A0, 16 bytes long.
 Data: <                > 00 8A A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000292EBA57B00, 16 bytes long.
 Data: <                > D8 89 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000292EBA57C40, 16 bytes long.
 Data: <                > B0 89 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000292EBA53DF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x00000292EBA57C90, 16 bytes long.
 Data: <h4              > 68 34 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000292EBA51730, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x00000292EBA57AB0, 16 bytes long.
 Data: <@4              > 40 34 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000292EBA57DD0, 16 bytes long.
 Data: < 4              > 18 34 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000292EBA582D0, 16 bytes long.
 Data: < 3              > F0 33 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000292EBA57A10, 16 bytes long.
 Data: < 3              > C8 33 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000292EBA58230, 16 bytes long.
 Data: < 3              > A0 33 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000292EBA586E0, 16 bytes long.
 Data: <x3              > 78 33 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000292EBA51A90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000292EBA57920, 16 bytes long.
 Data: <P3              > 50 33 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000292EBA53350, 320 bytes long.
 Data: < y              > 20 79 A5 EB 92 02 00 00 90 1A A5 EB 92 02 00 00 
{283} normal block at 0x00000292EBA58370, 16 bytes long.
 Data: <                > 90 89 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000292EBA579C0, 16 bytes long.
 Data: <h               > 68 89 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000292EBA51F70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x00000292EBA57A60, 16 bytes long.
 Data: <@               > 40 89 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000292EBA51A30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x00000292EBA57790, 16 bytes long.
 Data: <                > 88 88 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000292EBA58500, 16 bytes long.
 Data: <`               > 60 88 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000292EBA581E0, 16 bytes long.
 Data: <8               > 38 88 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000292EBA58140, 16 bytes long.
 Data: <                > 10 88 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000292EBA57F60, 16 bytes long.
 Data: <                > E8 87 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000292EBA578D0, 16 bytes long.
 Data: <                > C0 87 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000292EBA584B0, 16 bytes long.
 Data: < 9              > 20 39 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000292EBA53920, 40 bytes long.
 Data: <         (      > B0 84 A5 EB 92 02 00 00 20 28 A4 EB 92 02 00 00 
{269} normal block at 0x00000292EBA577E0, 16 bytes long.
 Data: <                > A0 87 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000292EBA57E20, 16 bytes long.
 Data: <x               > 78 87 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000292EBA524B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x00000292EBA58050, 16 bytes long.
 Data: <P               > 50 87 A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000292EBA58750, 992 bytes long.
 Data: <P        $      > 50 80 A5 EB 92 02 00 00 B0 24 A5 EB 92 02 00 00 
{101} normal block at 0x00000292EBA51790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x00000292EBA4F540, 16 bytes long.
 Data: <0<              > 30 3C A5 EB 92 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000292EBA53C30, 40 bytes long.
 Data: <@               > 40 F5 A4 EB 92 02 00 00 90 17 A5 EB 92 02 00 00 
{76} normal block at 0x00000292EBA4F720, 16 bytes long.
 Data: <  v             > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000292EBA4F4A0, 16 bytes long.
 Data: <@ v             > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000292EBA4F9A0, 16 bytes long.
 Data: < Ws             > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000292EBA4F860, 16 bytes long.
 Data: < Ws             > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000292EBA4F4F0, 16 bytes long.
 Data: <P s             > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000292EBA4F400, 16 bytes long.
 Data: <0 s             > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000292EBA4FEF0, 16 bytes long.
 Data: <  s             > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000292EBA50120, 16 bytes long.
 Data: <  s             > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000292EBA500D0, 16 bytes long.
 Data: <p s             > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000292EBA4F450, 16 bytes long.
 Data: <  q             > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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