Task 38600251

Name JNK1_A18_A12_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND5658_1
Workunit 31554780
Created 9 Apr 2026, 1:42:27 UTC
Sent 9 Apr 2026, 1:42:30 UTC
Report deadline 14 Apr 2026, 1:42:30 UTC
Received 9 Apr 2026, 15:22:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605888
Run time 13 hours 38 min 56 sec
CPU time 13 hours 31 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,508.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.48 MB
Peak swap size 9.74 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:43:24 (15620): wrapper (7.9.26016): starting
03:43:24 (15620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
03:43:27 (15620): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:43:27 (15620): 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\19\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\19\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.
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
17:21:40 (15620): C:/Windows/system32/cmd.exe exited; CPU time 48688.984375
17:21:40 (15620): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 1145846683 bytes.
Dumping objects ->
{3835272} normal block at 0x000001DA617212C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001DA61721250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000001DA617211E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835239} normal block at 0x000001DA61721020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001DA61721090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835197} normal block at 0x000001DA617CD650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001DA6182F3F0, 102 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) : {3835183} normal block at 0x000001DA5FBE7420, 8 bytes long.
 Data: <  &#187;_&#218;   > 00 00 BB 5F DA 01 00 00 
{3834560} normal block at 0x000001DA6182EF20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001DA5FBE7060, 8 bytes long.
 Data: < &#204; _&#218;   > 90 CC BD 5F DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DA5FBF2EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DA5FBDA690, 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 0x000001DA5FBF4270, 16 bytes long.
 Data: <8R&#191;_&#218;           > 38 52 BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DA5FBF45E0, 16 bytes long.
 Data: < R&#191;_&#218;           > 10 52 BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DA5FBEB9C0, 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 0x000001DA5FBF4590, 16 bytes long.
 Data: <&#232;Q&#191;_&#218;           > E8 51 BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DA5FBF41D0, 16 bytes long.
 Data: <&#192;Q&#191;_&#218;           > C0 51 BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DA5FBF4810, 16 bytes long.
 Data: < Q&#191;_&#218;           > 98 51 BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DA5FBF4220, 16 bytes long.
 Data: <pQ&#191;_&#218;           > 70 51 BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DA5FBEDD10, 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 0x000001DA5FBF3FA0, 16 bytes long.
 Data: <&#168;_ _&#218;           > A8 5F BD 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DA5FBEBE40, 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 0x000001DA5FBF4130, 16 bytes long.
 Data: < _ _&#218;           > 80 5F BD 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DA5FBF4950, 16 bytes long.
 Data: <X_ _&#218;           > 58 5F BD 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DA5FBF40E0, 16 bytes long.
 Data: <0_ _&#218;           > 30 5F BD 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DA5FBF3F50, 16 bytes long.
 Data: < _ _&#218;           > 08 5F BD 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DA5FBF4B30, 16 bytes long.
 Data: <&#224;^ _&#218;           > E0 5E BD 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DA5FBF4900, 16 bytes long.
 Data: <&#184;^ _&#218;           > B8 5E BD 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DA5FBEC680, 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 0x000001DA5FBF4310, 16 bytes long.
 Data: < ^ _&#218;           > 90 5E BD 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DA5FBD5E90, 320 bytes long.
 Data: < C&#191;_&#218;    &#198;&#190;_&#218;   > 10 43 BF 5F DA 01 00 00 80 C6 BE 5F DA 01 00 00 
{273} normal block at 0x000001DA5FBF4A90, 16 bytes long.
 Data: <PQ&#191;_&#218;           > 50 51 BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DA5FBF4EA0, 16 bytes long.
 Data: <(Q&#191;_&#218;           > 28 51 BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DA5FBEC4A0, 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 0x000001DA5FBF4040, 16 bytes long.
 Data: < Q&#191;_&#218;           > 00 51 BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DA5FBEC3E0, 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 0x000001DA5FBF4860, 16 bytes long.
 Data: <HP&#191;_&#218;           > 48 50 BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DA5FBF4E50, 16 bytes long.
 Data: < P&#191;_&#218;           > 20 50 BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DA5FBF4CC0, 16 bytes long.
 Data: <&#248;O&#191;_&#218;           > F8 4F BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DA5FBF4D60, 16 bytes long.
 Data: <&#208;O&#191;_&#218;           > D0 4F BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DA5FBF44F0, 16 bytes long.
 Data: <&#168;O&#191;_&#218;           > A8 4F BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DA5FBF4770, 16 bytes long.
 Data: < O&#191;_&#218;           > 80 4F BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DA5FBF4C70, 16 bytes long.
 Data: <&#176;&#223;&#190;_&#218;           > B0 DF BE 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DA5FBEDFB0, 40 bytes long.
 Data: <pL&#191;_&#218;   P&#214;|a&#218;   > 70 4C BF 5F DA 01 00 00 50 D6 7C 61 DA 01 00 00 
{259} normal block at 0x000001DA5FBF44A0, 16 bytes long.
 Data: <`O&#191;_&#218;           > 60 4F BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DA5FBF48B0, 16 bytes long.
 Data: <8O&#191;_&#218;           > 38 4F BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DA5FBEC380, 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 0x000001DA5FBF4450, 16 bytes long.
 Data: < O&#191;_&#218;           > 10 4F BF 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DA5FBF4F10, 992 bytes long.
 Data: <PD&#191;_&#218;    &#195;&#190;_&#218;   > 50 44 BF 5F DA 01 00 00 80 C3 BE 5F DA 01 00 00 
{91} normal block at 0x000001DA5FBEC200, 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 0x000001DA5FBE7010, 16 bytes long.
 Data: < &#217;&#190;_&#218;           > 20 D9 BE 5F DA 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001DA5FBED920, 40 bytes long.
 Data: < p&#190;_&#218;    &#194;&#190;_&#218;   > 10 70 BE 5F DA 01 00 00 00 C2 BE 5F DA 01 00 00 
{68} normal block at 0x000001DA5FBE6E30, 16 bytes long.
 Data: < &#234; &#141;&#247;           > 80 EA 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DA5FBE6D90, 16 bytes long.
 Data: <@&#233; &#141;&#247;           > 40 E9 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DA5FBE6DE0, 16 bytes long.
 Data: <&#248;W &#141;&#247;           > F8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DA5FBE6A70, 16 bytes long.
 Data: <&#216;W &#141;&#247;           > D8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DA5FBE6D40, 16 bytes long.
 Data: <P  &#141;&#247;           > 50 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DA5FBE6A20, 16 bytes long.
 Data: <0  &#141;&#247;           > 30 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DA5FBE6ED0, 16 bytes long.
 Data: <&#224;  &#141;&#247;           > E0 02 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DA5FBE73D0, 16 bytes long.
 Data: <   &#141;&#247;           > 10 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DA5FBE7740, 16 bytes long.
 Data: <p  &#141;&#247;           > 70 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DA5FBE6CA0, 16 bytes long.
 Data: < &#192; &#141;&#247;           > 18 C0 15 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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