Task 38606469

Name JNK1_A14_A05_r0_4-QUICO_ATM_OpenFF_JNK1-0-6-RND1128_1
Workunit 31560122
Created 14 Apr 2026, 8:06:02 UTC
Sent 14 Apr 2026, 8:06:12 UTC
Report deadline 19 Apr 2026, 8:06:12 UTC
Received 14 Apr 2026, 12:08:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 2 hours 29 min 4 sec
CPU time 2 hours 29 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.95 MB
Peak swap size 13.02 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:42:28 (86600): wrapper (7.9.26016): starting
04:42:28 (86600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
04:42:30 (86600): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:42:30 (86600): 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
07:07:48 (86600): C:/Windows/system32/cmd.exe exited; CPU time 8944.953125
07:07:48 (86600): 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: 201866051 bytes.
Dumping objects ->
{3835311} normal block at 0x000001C9C0474440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001C9C04748A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001C9C0473F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x000001C9C0474C20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001C9C04749F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000001C9C039DD10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001C9C03FF8A0, 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) : {3835222} normal block at 0x000001C9BE6CE0B0, 8 bytes long.
 Data: <  f&#190;&#201;   > 00 00 66 BE C9 01 00 00 
{3834575} normal block at 0x000001C9C03FFA00, 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 0x000001C9BE6CD340, 8 bytes long.
 Data: <&#176;&#184;o&#190;&#201;   > B0 B8 6F BE C9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C9BE6C1510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C9BE6C20D0, 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 0x000001C9BE6D6A40, 16 bytes long.
 Data: < ym&#190;&#201;           > 18 79 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C9BE6D6810, 16 bytes long.
 Data: <&#240;xm&#190;&#201;           > F0 78 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C9BE6CF6F0, 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 0x000001C9BE6D66D0, 16 bytes long.
 Data: <&#200;xm&#190;&#201;           > C8 78 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C9BE6D7260, 16 bytes long.
 Data: <&#160;xm&#190;&#201;           > A0 78 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C9BE6D6B80, 16 bytes long.
 Data: <xxm&#190;&#201;           > 78 78 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C9BE6D71C0, 16 bytes long.
 Data: <Pxm&#190;&#201;           > 50 78 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C9BE6D3EA0, 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 0x000001C9BE6D6950, 16 bytes long.
 Data: <H&#246;k&#190;&#201;           > 48 F6 6B BE C9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C9BE6D04D0, 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 0x000001C9BE6D6EF0, 16 bytes long.
 Data: < &#246;k&#190;&#201;           > 20 F6 6B BE C9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C9BE6D6D60, 16 bytes long.
 Data: <&#248;&#245;k&#190;&#201;           > F8 F5 6B BE C9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C9BE6D7120, 16 bytes long.
 Data: <&#208;&#245;k&#190;&#201;           > D0 F5 6B BE C9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C9BE6D6720, 16 bytes long.
 Data: <&#168;&#245;k&#190;&#201;           > A8 F5 6B BE C9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C9BE6D69F0, 16 bytes long.
 Data: < &#245;k&#190;&#201;           > 80 F5 6B BE C9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C9BE6D7080, 16 bytes long.
 Data: <X&#245;k&#190;&#201;           > 58 F5 6B BE C9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C9BE6CFC30, 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 0x000001C9BE6D6AE0, 16 bytes long.
 Data: <0&#245;k&#190;&#201;           > 30 F5 6B BE C9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C9BE6BF530, 320 bytes long.
 Data: <&#224;jm&#190;&#201;   0&#252;l&#190;&#201;   > E0 6A 6D BE C9 01 00 00 30 FC 6C BE C9 01 00 00 
{276} normal block at 0x000001C9BE6D73A0, 16 bytes long.
 Data: <0xm&#190;&#201;           > 30 78 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C9BE6D6BD0, 16 bytes long.
 Data: < xm&#190;&#201;           > 08 78 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C9BE6CF690, 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 0x000001C9BE6D6D10, 16 bytes long.
 Data: <&#224;wm&#190;&#201;           > E0 77 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C9BE6CFD50, 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 0x000001C9BE6D70D0, 16 bytes long.
 Data: <(wm&#190;&#201;           > 28 77 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C9BE6D6680, 16 bytes long.
 Data: < wm&#190;&#201;           > 00 77 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C9BE6D7210, 16 bytes long.
 Data: <&#216;vm&#190;&#201;           > D8 76 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C9BE6D6770, 16 bytes long.
 Data: <&#176;vm&#190;&#201;           > B0 76 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C9BE6D69A0, 16 bytes long.
 Data: < vm&#190;&#201;           > 88 76 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C9BE6D7300, 16 bytes long.
 Data: <`vm&#190;&#201;           > 60 76 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C9BE6D7030, 16 bytes long.
 Data: <0>m&#190;&#201;           > 30 3E 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C9BE6D3E30, 40 bytes long.
 Data: <0pm&#190;&#201;    &#221;9&#192;&#201;   > 30 70 6D BE C9 01 00 00 10 DD 39 C0 C9 01 00 00 
{262} normal block at 0x000001C9BE6D6A90, 16 bytes long.
 Data: <@vm&#190;&#201;           > 40 76 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C9BE6D7580, 16 bytes long.
 Data: < vm&#190;&#201;           > 18 76 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C9BE6CF750, 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 0x000001C9BE6D7530, 16 bytes long.
 Data: <&#240;um&#190;&#201;           > F0 75 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C9BE6D75F0, 992 bytes long.
 Data: <0um&#190;&#201;   P&#247;l&#190;&#201;   > 30 75 6D BE C9 01 00 00 50 F7 6C BE C9 01 00 00 
{94} normal block at 0x000001C9BE6CFC90, 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 0x000001C9BE6CDB10, 16 bytes long.
 Data: <&#192;=m&#190;&#201;           > C0 3D 6D BE C9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C9BE6D3DC0, 40 bytes long.
 Data: < &#219;l&#190;&#201;    &#252;l&#190;&#201;   > 10 DB 6C BE C9 01 00 00 90 FC 6C BE C9 01 00 00 
{71} normal block at 0x000001C9BE6CDBB0, 16 bytes long.
 Data: < &#234; &#132;&#246;           > 80 EA 06 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C9BE6CE240, 16 bytes long.
 Data: <@&#233; &#132;&#246;           > 40 E9 06 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C9BE6CD480, 16 bytes long.
 Data: <&#248;W &#132;&#246;           > F8 57 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C9BE6CDE30, 16 bytes long.
 Data: <&#216;W &#132;&#246;           > D8 57 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C9BE6CDCF0, 16 bytes long.
 Data: <P  &#132;&#246;           > 50 04 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C9BE6CDAC0, 16 bytes long.
 Data: <0  &#132;&#246;           > 30 04 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C9BE6CD520, 16 bytes long.
 Data: <&#224;  &#132;&#246;           > E0 02 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C9BE6CD8E0, 16 bytes long.
 Data: <   &#132;&#246;           > 10 04 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C9BE6CDC50, 16 bytes long.
 Data: <p  &#132;&#246;           > 70 04 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C9BE6CD9D0, 16 bytes long.
 Data: < &#192; &#132;&#246;           > 18 C0 01 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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