Task 38641462

Name JNK1_RE_A15_A20_r0_1-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-4-6-RND3043_0
Workunit 31588635
Created 2 May 2026, 17:24:11 UTC
Sent 2 May 2026, 17:24:14 UTC
Report deadline 7 May 2026, 17:24:14 UTC
Received 3 May 2026, 5:59:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 49 min 39 sec
CPU time 2 hours 49 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.76 MB
Peak swap size 7.03 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:10:25 (2028): wrapper (7.9.26016): starting
05:10:25 (2028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A20_0.pdb
QB_A15_A20_0.xml
QB_A15_A20.inpcrd
QB_A15_A20_input.yaml
QB_A15_A20.pdb
QB_A15_A20.prmtop
QB_A15_A20_sys.xml
run.bat
run.sh
05:10:26 (2028): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:10:26 (2028): 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\1\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\1\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
07:59:25 (2028): C:/Windows/system32/cmd.exe exited; CPU time 10142.953125
07:59:25 (2028): 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: 145847623 bytes.
Dumping objects ->
{3835231} normal block at 0x0000016E3882AA00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000016E3882A4C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000016E3882A680, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x0000016E3882A3E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000016E3882A8B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x0000016E3A4861E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x0000016E3885F120, 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) : {3835142} normal block at 0x0000016E388016F0, 8 bytes long.
 Data: <  &#186;8n   > 00 00 BA 38 6E 01 00 00 
{3834545} normal block at 0x0000016E3885F460, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000016E38801380, 8 bytes long.
 Data: <0bN:n   > 30 62 4E 3A 6E 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000016E387F9280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016E387F1F90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000016E38806FB0, 16 bytes long.
 Data: < { 8n           > 18 7B 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016E38807690, 16 bytes long.
 Data: <&#240;z 8n           > F0 7A 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016E388022C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000016E38807050, 16 bytes long.
 Data: <&#200;z 8n           > C8 7A 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016E38807640, 16 bytes long.
 Data: <&#160;z 8n           > A0 7A 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016E38806920, 16 bytes long.
 Data: <xz 8n           > 78 7A 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016E38806D80, 16 bytes long.
 Data: <Pz 8n           > 50 7A 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016E38805360, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000016E38806830, 16 bytes long.
 Data: <(	 8n           > 28 09 7F 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016E388021A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000016E38807550, 16 bytes long.
 Data: < 	 8n           > 00 09 7F 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016E38807780, 16 bytes long.
 Data: <&#216;  8n           > D8 08 7F 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016E38807500, 16 bytes long.
 Data: <&#176;  8n           > B0 08 7F 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016E38806BF0, 16 bytes long.
 Data: <   8n           > 88 08 7F 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016E38807460, 16 bytes long.
 Data: <`  8n           > 60 08 7F 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016E38806F10, 16 bytes long.
 Data: <8  8n           > 38 08 7F 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016E38802DA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000016E38806E20, 16 bytes long.
 Data: <   8n           > 10 08 7F 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016E387F0810, 320 bytes long.
 Data: < n 8n   &#160;- 8n   > 20 6E 80 38 6E 01 00 00 A0 2D 80 38 6E 01 00 00 
{277} normal block at 0x0000016E38806CE0, 16 bytes long.
 Data: <0z 8n           > 30 7A 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016E38806970, 16 bytes long.
 Data: < z 8n           > 08 7A 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016E38802E60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000016E388070A0, 16 bytes long.
 Data: <&#224;y 8n           > E0 79 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016E38802020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000016E388073C0, 16 bytes long.
 Data: <(y 8n           > 28 79 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016E38807410, 16 bytes long.
 Data: < y 8n           > 00 79 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016E38807730, 16 bytes long.
 Data: <&#216;x 8n           > D8 78 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016E388075F0, 16 bytes long.
 Data: <&#176;x 8n           > B0 78 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016E38806C90, 16 bytes long.
 Data: < x 8n           > 88 78 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016E388072D0, 16 bytes long.
 Data: <`x 8n           > 60 78 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016E388074B0, 16 bytes long.
 Data: <&#224;V 8n           > E0 56 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016E388056E0, 40 bytes long.
 Data: <&#176;t 8n   &#224;aH:n   > B0 74 80 38 6E 01 00 00 E0 61 48 3A 6E 01 00 00 
{263} normal block at 0x0000016E38807140, 16 bytes long.
 Data: <@x 8n           > 40 78 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016E388071E0, 16 bytes long.
 Data: < x 8n           > 18 78 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016E38802260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000016E38806C40, 16 bytes long.
 Data: <&#240;w 8n           > F0 77 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016E388077F0, 992 bytes long.
 Data: <@l 8n   `" 8n   > 40 6C 80 38 6E 01 00 00 60 22 80 38 6E 01 00 00 
{95} normal block at 0x0000016E38802C20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000016E38801420, 16 bytes long.
 Data: <0Q 8n           > 30 51 80 38 6E 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000016E38805130, 40 bytes long.
 Data: <   8n    , 8n   > 20 14 80 38 6E 01 00 00 20 2C 80 38 6E 01 00 00 
{72} normal block at 0x0000016E38801BA0, 16 bytes long.
 Data: < &#234;&#244;M&#247;           > 80 EA F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016E388015B0, 16 bytes long.
 Data: <@&#233;&#244;M&#247;           > 40 E9 F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016E38801060, 16 bytes long.
 Data: <&#248;W&#241;M&#247;           > F8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016E38801510, 16 bytes long.
 Data: <&#216;W&#241;M&#247;           > D8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016E38801010, 16 bytes long.
 Data: <P &#241;M&#247;           > 50 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016E38801B50, 16 bytes long.
 Data: <0 &#241;M&#247;           > 30 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016E388017E0, 16 bytes long.
 Data: <&#224; &#241;M&#247;           > E0 02 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016E38801C40, 16 bytes long.
 Data: <  &#241;M&#247;           > 10 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016E388019C0, 16 bytes long.
 Data: <p &#241;M&#247;           > 70 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016E38801740, 16 bytes long.
 Data: < &#192;&#239;M&#247;           > 18 C0 EF 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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