Task 38604898

Name JNK1_A17_A21_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1-5-6-RND7500_1
Workunit 31558811
Created 13 Apr 2026, 6:33:16 UTC
Sent 13 Apr 2026, 6:33:22 UTC
Report deadline 18 Apr 2026, 6:33:22 UTC
Received 13 Apr 2026, 11:51:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624241
Run time 4 hours 20 min 33 sec
CPU time 4 hours 12 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,321.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.66 MB
Peak swap size 8.42 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:23:02 (9936): wrapper (7.9.26016): starting
09:23:02 (9936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A21_0.pdb
QB_A17_A21_0.xml
QB_A17_A21.inpcrd
QB_A17_A21_input.yaml
QB_A17_A21.pdb
QB_A17_A21.prmtop
QB_A17_A21_sys.xml
run.bat
run.sh
09:23:03 (9936): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:23:03 (9936): 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.
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
13:43:00 (9936): C:/Windows/system32/cmd.exe exited; CPU time 15167.156250
13:43:00 (9936): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 182339119 bytes.
Dumping objects ->
{3835225} normal block at 0x00000298551F6730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000298551F61F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x00000298551F6180, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x00000298551F6340, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000298551F62D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000029856EA89E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002985524CCA0, 141 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) : {3835136} normal block at 0x00000298551F02A0, 8 bytes long.
 Data: <   U    > 00 00 1C 55 98 02 00 00 
{3834539} normal block at 0x000002985524D590, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000298551EF940, 8 bytes long.
 Data: <`&#217; U    > 60 D9 1D 55 98 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000298551E07F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000298551E1EF0, 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 0x00000298551F4FA0, 16 bytes long.
 Data: <X_ U            > 58 5F 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000298551F5450, 16 bytes long.
 Data: <0_ U            > 30 5F 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000298551F0E30, 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 0x00000298551F4B40, 16 bytes long.
 Data: < _ U            > 08 5F 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000298551F4D70, 16 bytes long.
 Data: <&#224;^ U            > E0 5E 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000298551F4D20, 16 bytes long.
 Data: <&#184;^ U            > B8 5E 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000298551F4AA0, 16 bytes long.
 Data: < ^ U            > 90 5E 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000298551F63B0, 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 0x00000298551F4AF0, 16 bytes long.
 Data: <x&#240; U            > 78 F0 1D 55 98 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000298551F1730, 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 0x00000298551F5400, 16 bytes long.
 Data: <P&#240; U            > 50 F0 1D 55 98 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000298551F53B0, 16 bytes long.
 Data: <(&#240; U            > 28 F0 1D 55 98 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000298551F51D0, 16 bytes long.
 Data: < &#240; U            > 00 F0 1D 55 98 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000298551F5540, 16 bytes long.
 Data: <&#216;&#239; U            > D8 EF 1D 55 98 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000298551F5180, 16 bytes long.
 Data: <&#176;&#239; U            > B0 EF 1D 55 98 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000298551F4910, 16 bytes long.
 Data: < &#239; U            > 88 EF 1D 55 98 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000298551F0E90, 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 0x00000298551F4A50, 16 bytes long.
 Data: <`&#239; U            > 60 EF 1D 55 98 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000298551DEF60, 320 bytes long.
 Data: <PJ U       U    > 50 4A 1F 55 98 02 00 00 90 0E 1F 55 98 02 00 00 
{274} normal block at 0x00000298551F5360, 16 bytes long.
 Data: <p^ U            > 70 5E 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000298551F5130, 16 bytes long.
 Data: <H^ U            > 48 5E 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000298551F13D0, 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 0x00000298551F4A00, 16 bytes long.
 Data: < ^ U            > 20 5E 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000298551F1070, 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 0x00000298551F4C30, 16 bytes long.
 Data: <h] U            > 68 5D 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000298551F4F50, 16 bytes long.
 Data: <@] U            > 40 5D 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000298551F5680, 16 bytes long.
 Data: < ] U            > 18 5D 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000298551F48C0, 16 bytes long.
 Data: <&#240;\ U            > F0 5C 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000298551F5090, 16 bytes long.
 Data: <&#200;\ U            > C8 5C 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000298551F4EB0, 16 bytes long.
 Data: <&#160;\ U            > A0 5C 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000298551F52C0, 16 bytes long.
 Data: < &#200; U            > 80 C8 1D 55 98 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000298551DC880, 40 bytes long.
 Data: <&#192;R U    &#224;&#137;&#234;V    > C0 52 1F 55 98 02 00 00 E0 89 EA 56 98 02 00 00 
{260} normal block at 0x00000298551F50E0, 16 bytes long.
 Data: < \ U            > 80 5C 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000298551F5590, 16 bytes long.
 Data: <X\ U            > 58 5C 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000298551F1550, 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 0x00000298551F4870, 16 bytes long.
 Data: <0\ U            > 30 5C 1F 55 98 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000298551F5C30, 992 bytes long.
 Data: <pH U    P  U    > 70 48 1F 55 98 02 00 00 50 15 1F 55 98 02 00 00 
{92} normal block at 0x00000298551F0FB0, 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 0x00000298551F0890, 16 bytes long.
 Data: < &#222; U            > 20 DE 1D 55 98 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000298551DDE20, 40 bytes long.
 Data: <   U    &#176;  U    > 90 08 1F 55 98 02 00 00 B0 0F 1F 55 98 02 00 00 
{69} normal block at 0x00000298551F03E0, 16 bytes long.
 Data: < &#234;f&#134;&#247;           > 80 EA 66 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000298551EFB70, 16 bytes long.
 Data: <@&#233;f&#134;&#247;           > 40 E9 66 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000298551EFC10, 16 bytes long.
 Data: <&#248;Wc&#134;&#247;           > F8 57 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000298551F0200, 16 bytes long.
 Data: <&#216;Wc&#134;&#247;           > D8 57 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000298551F0480, 16 bytes long.
 Data: <P c&#134;&#247;           > 50 04 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000298551EF990, 16 bytes long.
 Data: <0 c&#134;&#247;           > 30 04 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000298551F0390, 16 bytes long.
 Data: <&#224; c&#134;&#247;           > E0 02 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000298551F0570, 16 bytes long.
 Data: <  c&#134;&#247;           > 10 04 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000298551EFC60, 16 bytes long.
 Data: <p c&#134;&#247;           > 70 04 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000298551F07F0, 16 bytes long.
 Data: < &#192;a&#134;&#247;           > 18 C0 61 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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