Task 38604666

Name JNK1_A13_A14_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-4-6-RND2123_1
Workunit 31558577
Created 12 Apr 2026, 14:57:57 UTC
Sent 12 Apr 2026, 14:58:04 UTC
Report deadline 17 Apr 2026, 14:58:04 UTC
Received 13 Apr 2026, 0:38:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597152
Run time 9 hours 30 min 31 sec
CPU time 7 hours 49 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,454.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.36 MB
Peak swap size 5.32 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:04:07 (14680): wrapper (7.9.26016): starting
11:04:07 (14680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A14_0.pdb
QB_A13_A14_0.xml
QB_A13_A14.inpcrd
QB_A13_A14_input.yaml
QB_A13_A14.pdb
QB_A13_A14.prmtop
QB_A13_A14_sys.xml
run.bat
run.sh
11:04:09 (14680): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:04:09 (14680): 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 'G:\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 'G:\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
20:34:39 (14680): C:/Windows/system32/cmd.exe exited; CPU time 28148.000000
20:34:39 (14680): 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: 510009147 bytes.
Dumping objects ->
{3835267} normal block at 0x000001F04FC361C0, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001F04DF826A0, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001F04DF82630, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835234} normal block at 0x000001F04DF828D0, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001F04DF82860, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835192} normal block at 0x000001F04FB9E090, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001F04FBFD390, 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) : {3835178} normal block at 0x000001F04DF7B9F0, 8 bytes long.
 Data: <  &#208;O&#240;   > 00 00 D0 4F F0 01 00 00 
{3834557} normal block at 0x000001F04FBFD180, 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 0x000001F04DF7ADC0, 8 bytes long.
 Data: <p&#195;&#246;M&#240;   > 70 C3 F6 4D F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F04DF6FA10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F04DF6BF70, 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 0x000001F04DF83B80, 16 bytes long.
 Data: <hC&#248;M&#240;           > 68 43 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F04DF83B30, 16 bytes long.
 Data: <@C&#248;M&#240;           > 40 43 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F04DF7D810, 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 0x000001F04DF834F0, 16 bytes long.
 Data: < C&#248;M&#240;           > 18 43 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F04DF82EB0, 16 bytes long.
 Data: <&#240;B&#248;M&#240;           > F0 42 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F04DF83400, 16 bytes long.
 Data: <&#200;B&#248;M&#240;           > C8 42 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F04DF83090, 16 bytes long.
 Data: <&#160;B&#248;M&#240;           > A0 42 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F04DF829B0, 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 0x000001F04DF83A90, 16 bytes long.
 Data: <8&#223;&#246;M&#240;           > 38 DF F6 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F04DF7D390, 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 0x000001F04DF83950, 16 bytes long.
 Data: < &#223;&#246;M&#240;           > 10 DF F6 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F04DF83860, 16 bytes long.
 Data: <&#232;&#222;&#246;M&#240;           > E8 DE F6 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F04DF83900, 16 bytes long.
 Data: <&#192;&#222;&#246;M&#240;           > C0 DE F6 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F04DF83360, 16 bytes long.
 Data: < &#222;&#246;M&#240;           > 98 DE F6 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F04DF83630, 16 bytes long.
 Data: <p&#222;&#246;M&#240;           > 70 DE F6 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F04DF83180, 16 bytes long.
 Data: <H&#222;&#246;M&#240;           > 48 DE F6 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F04DF7CFD0, 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 0x000001F04DF83310, 16 bytes long.
 Data: < &#222;&#246;M&#240;           > 20 DE F6 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F04DF6DE20, 320 bytes long.
 Data: < 3&#248;M&#240;   &#208;&#207;&#247;M&#240;   > 10 33 F8 4D F0 01 00 00 D0 CF F7 4D F0 01 00 00 
{273} normal block at 0x000001F04DF82DC0, 16 bytes long.
 Data: < B&#248;M&#240;           > 80 42 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F04DF839A0, 16 bytes long.
 Data: <XB&#248;M&#240;           > 58 42 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F04DF7D8D0, 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 0x000001F04DF837C0, 16 bytes long.
 Data: <0B&#248;M&#240;           > 30 42 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F04DF7DB10, 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 0x000001F04DF830E0, 16 bytes long.
 Data: <xA&#248;M&#240;           > 78 41 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F04DF83770, 16 bytes long.
 Data: <PA&#248;M&#240;           > 50 41 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F04DF833B0, 16 bytes long.
 Data: <(A&#248;M&#240;           > 28 41 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F04DF82CD0, 16 bytes long.
 Data: < A&#248;M&#240;           > 00 41 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F04DF82C80, 16 bytes long.
 Data: <&#216;@&#248;M&#240;           > D8 40 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F04DF83AE0, 16 bytes long.
 Data: <&#176;@&#248;M&#240;           > B0 40 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F04DF82FA0, 16 bytes long.
 Data: < '&#248;M&#240;           > 10 27 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F04DF82710, 40 bytes long.
 Data: <&#160;/&#248;M&#240;    &#224;&#185;O&#240;   > A0 2F F8 4D F0 01 00 00 90 E0 B9 4F F0 01 00 00 
{259} normal block at 0x000001F04DF83810, 16 bytes long.
 Data: < @&#248;M&#240;           > 90 40 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F04DF83720, 16 bytes long.
 Data: <h@&#248;M&#240;           > 68 40 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F04DF7D630, 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 0x000001F04DF83A40, 16 bytes long.
 Data: <@@&#248;M&#240;           > 40 40 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F04DF84040, 992 bytes long.
 Data: <@:&#248;M&#240;   0&#214;&#247;M&#240;   > 40 3A F8 4D F0 01 00 00 30 D6 F7 4D F0 01 00 00 
{91} normal block at 0x000001F04DF7D1B0, 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 0x000001F04DF7AB90, 16 bytes long.
 Data: <&#240;'&#248;M&#240;           > F0 27 F8 4D F0 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F04DF827F0, 40 bytes long.
 Data: < &#171;&#247;M&#240;   &#176;&#209;&#247;M&#240;   > 90 AB F7 4D F0 01 00 00 B0 D1 F7 4D F0 01 00 00 
{68} normal block at 0x000001F04DF7AFA0, 16 bytes long.
 Data: < &#234; }&#247;           > 80 EA 19 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F04DF7B090, 16 bytes long.
 Data: <@&#233; }&#247;           > 40 E9 19 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F04DF7AC80, 16 bytes long.
 Data: <&#248;W }&#247;           > F8 57 16 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F04DF7B3B0, 16 bytes long.
 Data: <&#216;W }&#247;           > D8 57 16 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F04DF7B950, 16 bytes long.
 Data: <P  }&#247;           > 50 04 16 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F04DF7AAF0, 16 bytes long.
 Data: <0  }&#247;           > 30 04 16 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F04DF7B810, 16 bytes long.
 Data: <&#224;  }&#247;           > E0 02 16 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F04DF7B7C0, 16 bytes long.
 Data: <   }&#247;           > 10 04 16 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F04DF7B310, 16 bytes long.
 Data: <p  }&#247;           > 70 04 16 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F04DF7AC30, 16 bytes long.
 Data: < &#192; }&#247;           > 18 C0 14 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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