Task 38612033

Name JNK1_A13_A15_r0_3-QUICO_ATM_OpenFF_JNK1-1-6-RND9440_0
Workunit 31564685
Created 16 Apr 2026, 2:17:27 UTC
Sent 16 Apr 2026, 2:17:31 UTC
Report deadline 21 Apr 2026, 2:17:31 UTC
Received 16 Apr 2026, 6:38:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 4 hours 20 min 37 sec
CPU time 4 hours 19 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.23 MB
Peak swap size 6.78 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:18:34 (2140): wrapper (7.9.26016): starting
22:18:34 (2140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A15_0.pdb
QB_A13_A15_0.xml
QB_A13_A15.inpcrd
QB_A13_A15_input.yaml
QB_A13_A15.pdb
QB_A13_A15.prmtop
QB_A13_A15_sys.xml
run.bat
run.sh
22:18:35 (2140): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:18:35 (2140): 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
02:38:22 (2140): C:/Windows/system32/cmd.exe exited; CPU time 15597.203125
02:38:22 (2140): 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: 258717825 bytes.
Dumping objects ->
{3835467} normal block at 0x000001551D9157A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001551D9155E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001551D915260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x000001551D915730, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x000001551D915570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x000001551F517F30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x000001551F569D70, 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) : {3835378} normal block at 0x000001551D90D810, 8 bytes long.
 Data: <  &#219; U   > 00 00 DB 1D 55 01 00 00 
{3834656} normal block at 0x000001551F569690, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001551D90E490, 8 bytes long.
 Data: < &#220;  U   > 00 DC 8F 1D 55 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001551D900EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001551D901E10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001551D915EB0, 16 bytes long.
 Data: < p&#145; U           > 08 70 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001551D915DC0, 16 bytes long.
 Data: <&#224;o&#145; U           > E0 6F 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001551D910730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001551D916090, 16 bytes long.
 Data: <&#184;o&#145; U           > B8 6F 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001551D9161D0, 16 bytes long.
 Data: < o&#145; U           > 90 6F 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001551D916A40, 16 bytes long.
 Data: <ho&#145; U           > 68 6F 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001551D915E60, 16 bytes long.
 Data: <@o&#145; U           > 40 6F 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001551D915110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001551D916C20, 16 bytes long.
 Data: <8   U           > 38 0C 90 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001551D90FD10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001551D915D20, 16 bytes long.
 Data: <    U           > 10 0C 90 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001551D916360, 16 bytes long.
 Data: <&#232;   U           > E8 0B 90 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001551D915E10, 16 bytes long.
 Data: <&#192;   U           > C0 0B 90 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001551D915FF0, 16 bytes long.
 Data: <    U           > 98 0B 90 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001551D9169F0, 16 bytes long.
 Data: <p   U           > 70 0B 90 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001551D916860, 16 bytes long.
 Data: <H   U           > 48 0B 90 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001551D9100D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001551D916C70, 16 bytes long.
 Data: <    U           > 20 0B 90 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001551D900B20, 320 bytes long.
 Data: <pl&#145; U   &#208; &#145; U   > 70 6C 91 1D 55 01 00 00 D0 00 91 1D 55 01 00 00 
{276} normal block at 0x000001551D916720, 16 bytes long.
 Data: < o&#145; U           > 20 6F 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001551D9168B0, 16 bytes long.
 Data: <&#248;n&#145; U           > F8 6E 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001551D9104F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001551D9165E0, 16 bytes long.
 Data: <&#208;n&#145; U           > D0 6E 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001551D910190, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001551D916590, 16 bytes long.
 Data: < n&#145; U           > 18 6E 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001551D916B80, 16 bytes long.
 Data: <&#240;m&#145; U           > F0 6D 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001551D916540, 16 bytes long.
 Data: <&#200;m&#145; U           > C8 6D 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001551D916040, 16 bytes long.
 Data: <&#160;m&#145; U           > A0 6D 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001551D916A90, 16 bytes long.
 Data: <xm&#145; U           > 78 6D 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001551D916270, 16 bytes long.
 Data: <Pm&#145; U           > 50 6D 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001551D916400, 16 bytes long.
 Data: <@S&#145; U           > 40 53 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001551D915340, 40 bytes long.
 Data: < d&#145; U   0 Q U   > 00 64 91 1D 55 01 00 00 30 7F 51 1F 55 01 00 00 
{262} normal block at 0x000001551D916630, 16 bytes long.
 Data: <0m&#145; U           > 30 6D 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001551D916BD0, 16 bytes long.
 Data: < m&#145; U           > 08 6D 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001551D910010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001551D9164A0, 16 bytes long.
 Data: <&#224;l&#145; U           > E0 6C 91 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001551D916CE0, 992 bytes long.
 Data: <&#160;d&#145; U     &#145; U   > A0 64 91 1D 55 01 00 00 10 00 91 1D 55 01 00 00 
{94} normal block at 0x000001551D90FBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001551D90E4E0, 16 bytes long.
 Data: <@&#243;  U           > 40 F3 8F 1D 55 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001551D8FF340, 40 bytes long.
 Data: <&#224;&#228;  U   &#240;&#251;  U   > E0 E4 90 1D 55 01 00 00 F0 FB 90 1D 55 01 00 00 
{71} normal block at 0x000001551D90E300, 16 bytes long.
 Data: < &#234;[f&#247;           > 80 EA 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001551D90E210, 16 bytes long.
 Data: <@&#233;[f&#247;           > 40 E9 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001551D90DA90, 16 bytes long.
 Data: <&#248;WXf&#247;           > F8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001551D90DC20, 16 bytes long.
 Data: <&#216;WXf&#247;           > D8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001551D90E440, 16 bytes long.
 Data: <P Xf&#247;           > 50 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001551D90DF90, 16 bytes long.
 Data: <0 Xf&#247;           > 30 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001551D90E2B0, 16 bytes long.
 Data: <&#224; Xf&#247;           > E0 02 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001551D90E170, 16 bytes long.
 Data: <  Xf&#247;           > 10 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001551D90DEF0, 16 bytes long.
 Data: <p Xf&#247;           > 70 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001551D90E080, 16 bytes long.
 Data: < &#192;Vf&#247;           > 18 C0 56 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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