Task 38613187

Name JNK1_A03_A02_r0_3-QUICO_ATM_OpenFF_JNK1-5-6-RND6024_0
Workunit 31565709
Created 16 Apr 2026, 16:46:52 UTC
Sent 16 Apr 2026, 16:46:53 UTC
Report deadline 21 Apr 2026, 16:46:53 UTC
Received 17 Apr 2026, 12:30:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 5 hours 11 min 14 sec
CPU time 5 hours 11 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.54 MB
Peak swap size 9.87 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:37:08 (18784): wrapper (7.9.26016): starting
08:37:08 (18784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
08:37:09 (18784): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:37:10 (18784): 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
14:28:52 (18784): C:/Windows/system32/cmd.exe exited; CPU time 18674.000000
14:28:54 (18784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 203081285 bytes.
Dumping objects ->
{3835251} normal block at 0x000001D9D63A8F00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001D9D4700320, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001D9D4700940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001D9D47008D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001D9D4700780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001D9D63B8780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001D9D63A8B70, 235 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) : {3835161} normal block at 0x000001D9D46FD830, 8 bytes long.
 Data: <  h&#212;&#217;   > 00 00 68 D4 D9 01 00 00 
{3834559} normal block at 0x000001D9D46EBA60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001D9D46FDD80, 8 bytes long.
 Data: <&#176;&#215;n&#212;&#217;   > B0 D7 6E D4 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D9D46F16E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D9D46F2470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001D9D4705A00, 16 bytes long.
 Data: < gp&#212;&#217;           > 98 67 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D9D47059B0, 16 bytes long.
 Data: <pgp&#212;&#217;           > 70 67 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D9D4701880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001D9D4705960, 16 bytes long.
 Data: <Hgp&#212;&#217;           > 48 67 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D9D4705CD0, 16 bytes long.
 Data: < gp&#212;&#217;           > 20 67 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9D4705C30, 16 bytes long.
 Data: <&#248;fp&#212;&#217;           > F8 66 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9D4706310, 16 bytes long.
 Data: <&#208;fp&#212;&#217;           > D0 66 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D9D4700470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001D9D4705640, 16 bytes long.
 Data: < &#243;n&#212;&#217;           > 08 F3 6E D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9D4701580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001D9D47055F0, 16 bytes long.
 Data: <&#224;&#242;n&#212;&#217;           > E0 F2 6E D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9D4705EB0, 16 bytes long.
 Data: <&#184;&#242;n&#212;&#217;           > B8 F2 6E D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9D4705820, 16 bytes long.
 Data: < &#242;n&#212;&#217;           > 90 F2 6E D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9D4706400, 16 bytes long.
 Data: <h&#242;n&#212;&#217;           > 68 F2 6E D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9D47057D0, 16 bytes long.
 Data: <@&#242;n&#212;&#217;           > 40 F2 6E D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9D4705780, 16 bytes long.
 Data: < &#242;n&#212;&#217;           > 18 F2 6E D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9D4701940, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001D9D4705870, 16 bytes long.
 Data: <&#240;&#241;n&#212;&#217;           > F0 F1 6E D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9D46EF1F0, 320 bytes long.
 Data: <pXp&#212;&#217;   @ p&#212;&#217;   > 70 58 70 D4 D9 01 00 00 40 19 70 D4 D9 01 00 00 
{273} normal block at 0x000001D9D4705AA0, 16 bytes long.
 Data: <&#176;fp&#212;&#217;           > B0 66 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9D4706360, 16 bytes long.
 Data: < fp&#212;&#217;           > 88 66 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9D4701460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001D9D4706220, 16 bytes long.
 Data: <`fp&#212;&#217;           > 60 66 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D9D4701520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001D9D4705910, 16 bytes long.
 Data: <&#168;ep&#212;&#217;           > A8 65 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9D47062C0, 16 bytes long.
 Data: < ep&#212;&#217;           > 80 65 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9D4705F00, 16 bytes long.
 Data: <Xep&#212;&#217;           > 58 65 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D9D4705B90, 16 bytes long.
 Data: <0ep&#212;&#217;           > 30 65 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9D4705550, 16 bytes long.
 Data: < ep&#212;&#217;           > 08 65 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9D4705BE0, 16 bytes long.
 Data: <&#224;dp&#212;&#217;           > E0 64 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D9D4705500, 16 bytes long.
 Data: <  p&#212;&#217;           > 90 03 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9D4700390, 40 bytes long.
 Data: < Up&#212;&#217;    &#135;;&#214;&#217;   > 00 55 70 D4 D9 01 00 00 80 87 3B D6 D9 01 00 00 
{259} normal block at 0x000001D9D4705A50, 16 bytes long.
 Data: <&#192;dp&#212;&#217;           > C0 64 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D9D4706180, 16 bytes long.
 Data: < dp&#212;&#217;           > 98 64 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D9D4701A00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001D9D47055A0, 16 bytes long.
 Data: <pdp&#212;&#217;           > 70 64 70 D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D9D4706470, 992 bytes long.
 Data: <&#160;Up&#212;&#217;     p&#212;&#217;   > A0 55 70 D4 D9 01 00 00 00 1A 70 D4 D9 01 00 00 
{91} normal block at 0x000001D9D4700BC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001D9D46FE050, 16 bytes long.
 Data: <&#240;&#238;n&#212;&#217;           > F0 EE 6E D4 D9 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D9D46EEEF0, 40 bytes long.
 Data: <P&#224;o&#212;&#217;   &#192; p&#212;&#217;   > 50 E0 6F D4 D9 01 00 00 C0 0B 70 D4 D9 01 00 00 
{68} normal block at 0x000001D9D46FDC40, 16 bytes long.
 Data: < &#234; &#162;&#246;           > 80 EA 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D9D46FD1F0, 16 bytes long.
 Data: <@&#233; &#162;&#246;           > 40 E9 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D9D46FDF10, 16 bytes long.
 Data: <&#248;W &#162;&#246;           > F8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D9D46FD470, 16 bytes long.
 Data: <&#216;W &#162;&#246;           > D8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D9D46FD7E0, 16 bytes long.
 Data: <P  &#162;&#246;           > 50 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D9D46FD6A0, 16 bytes long.
 Data: <0  &#162;&#246;           > 30 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D9D46FD9C0, 16 bytes long.
 Data: <&#224;  &#162;&#246;           > E0 02 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D9D46FE000, 16 bytes long.
 Data: <   &#162;&#246;           > 10 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D9D46FDE70, 16 bytes long.
 Data: <p  &#162;&#246;           > 70 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D9D46FD880, 16 bytes long.
 Data: < &#192;&#139;&#162;&#246;           > 18 C0 8B A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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