Task 38640101

Name JNK1_RE_A01_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-4-6-RND4573_1
Workunit 31587460
Created 1 May 2026, 7:36:46 UTC
Sent 1 May 2026, 7:36:47 UTC
Report deadline 6 May 2026, 7:36:47 UTC
Received 2 May 2026, 1:25:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 4 hours 43 min 9 sec
CPU time 4 hours 28 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.71 MB
Peak swap size 13.06 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:40:37 (48056): wrapper (7.9.26016): starting
22:40:37 (48056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A07_0.pdb
QB_A01_A07_0.xml
QB_A01_A07.inpcrd
QB_A01_A07_input.yaml
QB_A01_A07.pdb
QB_A01_A07.prmtop
QB_A01_A07_sys.xml
run.bat
run.sh
22:40:38 (48056): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:40:38 (48056): 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:\Boinc\005\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:\Boinc\005\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
03:24:23 (48056): C:/Windows/system32/cmd.exe exited; CPU time 16105.531250
03:24:23 (48056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 513320517 bytes.
Dumping objects ->
{3835543} normal block at 0x000001F4D96A4D20, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x000001F4DB4C1950, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835521} normal block at 0x000001F4DB4C1A70, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835510} normal block at 0x000001F4DB4C1230, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835499} normal block at 0x000001F4DB4C22B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835468} normal block at 0x000001F4D96A4A80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835457} normal block at 0x000001F4D96FAB20, 140 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) : {3835453} normal block at 0x000001F4D969D890, 8 bytes long.
 Data: <  &#182;&#217;&#244;   > 00 00 B6 D9 F4 01 00 00 
{3834677} normal block at 0x000001F4D96FB9C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001F4D969CFD0, 8 bytes long.
 Data: < &#214;h&#217;&#244;   > 20 D6 68 D9 F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001F4D9691550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F4D9691C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001F4D96A59F0, 16 bytes long.
 Data: <&#248;ej&#217;&#244;           > F8 65 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F4D96A5590, 16 bytes long.
 Data: <&#208;ej&#217;&#244;           > D0 65 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F4D96A0E80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001F4D96A5450, 16 bytes long.
 Data: <&#168;ej&#217;&#244;           > A8 65 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F4D96A5400, 16 bytes long.
 Data: < ej&#217;&#244;           > 80 65 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F4D96A5EF0, 16 bytes long.
 Data: <Xej&#217;&#244;           > 58 65 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F4D96A5360, 16 bytes long.
 Data: <0ej&#217;&#244;           > 30 65 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F4D96A4930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001F4D96A5E50, 16 bytes long.
 Data: <X i&#217;&#244;           > 58 06 69 D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F4D96A14E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001F4D96A5C20, 16 bytes long.
 Data: <0 i&#217;&#244;           > 30 06 69 D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F4D96A6210, 16 bytes long.
 Data: <  i&#217;&#244;           > 08 06 69 D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F4D96A5E00, 16 bytes long.
 Data: <&#224; i&#217;&#244;           > E0 05 69 D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F4D96A55E0, 16 bytes long.
 Data: <&#184; i&#217;&#244;           > B8 05 69 D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F4D96A5B80, 16 bytes long.
 Data: <  i&#217;&#244;           > 90 05 69 D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F4D96A61C0, 16 bytes long.
 Data: <h i&#217;&#244;           > 68 05 69 D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F4D96A13C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001F4D96A6120, 16 bytes long.
 Data: <@ i&#217;&#244;           > 40 05 69 D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F4D9690540, 320 bytes long.
 Data: < aj&#217;&#244;   &#192; j&#217;&#244;   > 20 61 6A D9 F4 01 00 00 C0 13 6A D9 F4 01 00 00 
{270} normal block at 0x000001F4D96A60D0, 16 bytes long.
 Data: < ej&#217;&#244;           > 10 65 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F4D96A5DB0, 16 bytes long.
 Data: <&#232;dj&#217;&#244;           > E8 64 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F4D96A1420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001F4D96A5D60, 16 bytes long.
 Data: <&#192;dj&#217;&#244;           > C0 64 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F4D96A0C40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001F4D96A5810, 16 bytes long.
 Data: < dj&#217;&#244;           > 08 64 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F4D96A5630, 16 bytes long.
 Data: <&#224;cj&#217;&#244;           > E0 63 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F4D96A6080, 16 bytes long.
 Data: <&#184;cj&#217;&#244;           > B8 63 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F4D96A5D10, 16 bytes long.
 Data: < cj&#217;&#244;           > 90 63 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F4D96A56D0, 16 bytes long.
 Data: <hcj&#217;&#244;           > 68 63 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F4D96A5EA0, 16 bytes long.
 Data: <@cj&#217;&#244;           > 40 63 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F4D96A6030, 16 bytes long.
 Data: <`Kj&#217;&#244;           > 60 4B 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F4D96A4B60, 40 bytes long.
 Data: <0`j&#217;&#244;    Jj&#217;&#244;   > 30 60 6A D9 F4 01 00 00 80 4A 6A D9 F4 01 00 00 
{256} normal block at 0x000001F4D96A5540, 16 bytes long.
 Data: < cj&#217;&#244;           > 20 63 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F4D96A5B30, 16 bytes long.
 Data: <&#248;bj&#217;&#244;           > F8 62 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F4D96A0A00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001F4D96A5310, 16 bytes long.
 Data: <&#208;bj&#217;&#244;           > D0 62 6A D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F4D96A62D0, 992 bytes long.
 Data: < Sj&#217;&#244;     j&#217;&#244;   > 10 53 6A D9 F4 01 00 00 00 0A 6A D9 F4 01 00 00 
{88} normal block at 0x000001F4D96A0DC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001F4D969DD40, 16 bytes long.
 Data: < &#197;h&#217;&#244;           > 20 C5 68 D9 F4 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001F4D968C520, 40 bytes long.
 Data: <@&#221;i&#217;&#244;   &#192; j&#217;&#244;   > 40 DD 69 D9 F4 01 00 00 C0 0D 6A D9 F4 01 00 00 
{65} normal block at 0x000001F4D969D840, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F4D969CF80, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F4D969DED0, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F4D969D7A0, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F4D969D700, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F4D969D7F0, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F4D969D6B0, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F4D969D5C0, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F4D969D750, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F4D969DA20, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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