Task 38623415

Name JNK1_A02_A07_r0_5-QUICO_ATM_OpenFF_JNK1-5-6-RND3503_1
Workunit 31574027
Created 21 Apr 2026, 12:22:36 UTC
Sent 21 Apr 2026, 12:22:40 UTC
Report deadline 26 Apr 2026, 12:22:40 UTC
Received 21 Apr 2026, 15:39:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636627
Run time 3 hours 13 min 29 sec
CPU time 3 hours 1 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.70 MB
Peak swap size 6.99 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:24:02 (22208): wrapper (7.9.26016): starting
08:24:02 (22208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A07_0.pdb
QB_A02_A07_0.xml
QB_A02_A07.inpcrd
QB_A02_A07_input.yaml
QB_A02_A07.pdb
QB_A02_A07.prmtop
QB_A02_A07_sys.xml
run.bat
run.sh
08:24:03 (22208): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:24:03 (22208): 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
11:36:50 (22208): C:/Windows/system32/cmd.exe exited; CPU time 10899.187500
11:36:50 (22208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 172154281 bytes.
Dumping objects ->
{3835578} normal block at 0x000002388A8D9150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000002388A8D93F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000023888A65BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835545} normal block at 0x0000023888A65B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x0000023888A65A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835503} normal block at 0x000002388A83E060, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835490} normal block at 0x0000023888A5CC50, 8 bytes long.
 Data: <  a&#138;8   > 00 00 61 8A 38 02 00 00 
{3833951} normal block at 0x0000023888A5D970, 8 bytes long.
 Data: < &#229;_&#138;8   > 80 E5 5F 8A 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000023888A51B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023888A4C170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000023888A668C0, 16 bytes long.
 Data: <&#184;p&#166; 8           > B8 70 A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023888A66410, 16 bytes long.
 Data: < p&#166; 8           > 90 70 A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023888A60BF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000023888A66AA0, 16 bytes long.
 Data: <hp&#166; 8           > 68 70 A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023888A66870, 16 bytes long.
 Data: <@p&#166; 8           > 40 70 A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023888A66960, 16 bytes long.
 Data: < p&#166; 8           > 18 70 A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023888A66820, 16 bytes long.
 Data: <&#240;o&#166; 8           > F0 6F A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023888A65630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000023888A667D0, 16 bytes long.
 Data: <&#216; &#165; 8           > D8 12 A5 88 38 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023888A60D10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000023888A65E20, 16 bytes long.
 Data: <&#176; &#165; 8           > B0 12 A5 88 38 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023888A665F0, 16 bytes long.
 Data: <  &#165; 8           > 88 12 A5 88 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023888A660F0, 16 bytes long.
 Data: <` &#165; 8           > 60 12 A5 88 38 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023888A66140, 16 bytes long.
 Data: <8 &#165; 8           > 38 12 A5 88 38 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023888A65DD0, 16 bytes long.
 Data: <  &#165; 8           > 10 12 A5 88 38 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023888A662D0, 16 bytes long.
 Data: <&#232; &#165; 8           > E8 11 A5 88 38 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023888A60CB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000023888A66320, 16 bytes long.
 Data: <&#192; &#165; 8           > C0 11 A5 88 38 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023888A511C0, 320 bytes long.
 Data: < c&#166; 8   &#176; &#166; 8   > 20 63 A6 88 38 02 00 00 B0 0C A6 88 38 02 00 00 
{271} normal block at 0x0000023888A663C0, 16 bytes long.
 Data: <&#208;o&#166; 8           > D0 6F A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023888A66D20, 16 bytes long.
 Data: <&#168;o&#166; 8           > A8 6F A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023888A60B90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000023888A66730, 16 bytes long.
 Data: < o&#166; 8           > 80 6F A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023888A60DD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000023888A66A50, 16 bytes long.
 Data: <&#200;n&#166; 8           > C8 6E A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023888A66CD0, 16 bytes long.
 Data: <&#160;n&#166; 8           > A0 6E A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023888A66640, 16 bytes long.
 Data: <xn&#166; 8           > 78 6E A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023888A66370, 16 bytes long.
 Data: <Pn&#166; 8           > 50 6E A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023888A66BE0, 16 bytes long.
 Data: <(n&#166; 8           > 28 6E A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023888A66C80, 16 bytes long.
 Data: < n&#166; 8           > 00 6E A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023888A66280, 16 bytes long.
 Data: < W&#166; 8           > 10 57 A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023888A65710, 40 bytes long.
 Data: < b&#166; 8   `&#224;&#131;&#138;8   > 80 62 A6 88 38 02 00 00 60 E0 83 8A 38 02 00 00 
{257} normal block at 0x0000023888A666E0, 16 bytes long.
 Data: <&#224;m&#166; 8           > E0 6D A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023888A66230, 16 bytes long.
 Data: <&#184;m&#166; 8           > B8 6D A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023888A60E90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000023888A66780, 16 bytes long.
 Data: < m&#166; 8           > 90 6D A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023888A66D90, 992 bytes long.
 Data: < g&#166; 8     &#166; 8   > 80 67 A6 88 38 02 00 00 90 0E A6 88 38 02 00 00 
{89} normal block at 0x0000023888A608F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000023888A5D420, 16 bytes long.
 Data: < Z&#166; 8           > 90 5A A6 88 38 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000023888A65A90, 40 bytes long.
 Data: < &#212;&#165; 8   &#240; &#166; 8   > 20 D4 A5 88 38 02 00 00 F0 08 A6 88 38 02 00 00 
{66} normal block at 0x0000023888A5CE80, 16 bytes long.
 Data: < &#234;&#229; &#246;           > 80 EA E5 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023888A5D100, 16 bytes long.
 Data: <@&#233;&#229; &#246;           > 40 E9 E5 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023888A5CDE0, 16 bytes long.
 Data: <&#248;W&#226; &#246;           > F8 57 E2 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023888A5D2E0, 16 bytes long.
 Data: <&#216;W&#226; &#246;           > D8 57 E2 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023888A5CC00, 16 bytes long.
 Data: <P &#226; &#246;           > 50 04 E2 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023888A5CA20, 16 bytes long.
 Data: <0 &#226; &#246;           > 30 04 E2 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023888A5D6A0, 16 bytes long.
 Data: <&#224; &#226; &#246;           > E0 02 E2 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023888A5D290, 16 bytes long.
 Data: <  &#226; &#246;           > 10 04 E2 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023888A5D650, 16 bytes long.
 Data: <p &#226; &#246;           > 70 04 E2 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023888A5D790, 16 bytes long.
 Data: < &#192;&#224; &#246;           > 18 C0 E0 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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