Task 38628169

Name JNK1_RE_A14_A05_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1_RE-1-6-RND2813_1
Workunit 31577859
Created 24 Apr 2026, 16:35:53 UTC
Sent 24 Apr 2026, 16:36:08 UTC
Report deadline 29 Apr 2026, 16:36:08 UTC
Received 25 Apr 2026, 10:25:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 6 hours 59 min 9 sec
CPU time 6 hours 59 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,882.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.04 MB
Peak swap size 6.78 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:32:17 (10740): wrapper (7.9.26016): starting
20:32:17 (10740): 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
20:32:18 (10740): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:32:18 (10740): 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
03:24:52 (10740): C:/Windows/system32/cmd.exe exited; CPU time 25149.484375
03:24:52 (10740): 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: 475551143 bytes.
Dumping objects ->
{3835452} normal block at 0x000002176FB957A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000002176FB95730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x000002176FB956C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x000002176FB95650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000002176FB95500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x0000021771859130, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x000002177186F190, 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) : {3835363} normal block at 0x000002176FB8E230, 8 bytes long.
 Data: <  &#248;o    > 00 00 F8 6F 17 02 00 00 
{3834643} normal block at 0x000002177186ECC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000002176FB8D740, 8 bytes long.
 Data: <0Q&#139;q    > 30 51 8B 71 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002176FB81220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002176FB82830, 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 0x000002176FB962F0, 16 bytes long.
 Data: < o&#185;o            > 98 6F B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002176FB96840, 16 bytes long.
 Data: <po&#185;o            > 70 6F B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002176FB90060, 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 0x000002176FB962A0, 16 bytes long.
 Data: <Ho&#185;o            > 48 6F B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002176FB96570, 16 bytes long.
 Data: < o&#185;o            > 20 6F B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002176FB96B60, 16 bytes long.
 Data: <&#248;n&#185;o            > F8 6E B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002176FB96B10, 16 bytes long.
 Data: <&#208;n&#185;o            > D0 6E B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002176FB951F0, 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 0x000002176FB967F0, 16 bytes long.
 Data: < &#244;&#183;o            > 88 F4 B7 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002176FB904E0, 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 0x000002176FB96AC0, 16 bytes long.
 Data: <`&#244;&#183;o            > 60 F4 B7 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002176FB96A20, 16 bytes long.
 Data: <8&#244;&#183;o            > 38 F4 B7 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002176FB967A0, 16 bytes long.
 Data: < &#244;&#183;o            > 10 F4 B7 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002176FB96930, 16 bytes long.
 Data: <&#232;&#243;&#183;o            > E8 F3 B7 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002176FB96610, 16 bytes long.
 Data: <&#192;&#243;&#183;o            > C0 F3 B7 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002176FB96C00, 16 bytes long.
 Data: < &#243;&#183;o            > 98 F3 B7 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002176FB90480, 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 0x000002176FB96200, 16 bytes long.
 Data: <p&#243;&#183;o            > 70 F3 B7 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002176FB7F370, 320 bytes long.
 Data: < b&#185;o      &#185;o    > 00 62 B9 6F 17 02 00 00 80 04 B9 6F 17 02 00 00 
{271} normal block at 0x000002176FB96700, 16 bytes long.
 Data: <&#176;n&#185;o            > B0 6E B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002176FB96430, 16 bytes long.
 Data: < n&#185;o            > 88 6E B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002176FB90240, 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 0x000002176FB963E0, 16 bytes long.
 Data: <`n&#185;o            > 60 6E B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002176FB8FD00, 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 0x000002176FB96660, 16 bytes long.
 Data: <&#168;m&#185;o            > A8 6D B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002176FB961B0, 16 bytes long.
 Data: < m&#185;o            > 80 6D B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002176FB969D0, 16 bytes long.
 Data: <Xm&#185;o            > 58 6D B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002176FB964D0, 16 bytes long.
 Data: <0m&#185;o            > 30 6D B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002176FB96750, 16 bytes long.
 Data: < m&#185;o            > 08 6D B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002176FB965C0, 16 bytes long.
 Data: <&#224;l&#185;o            > E0 6C B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002176FB96520, 16 bytes long.
 Data: <&#160;P&#185;o            > A0 50 B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002176FB950A0, 40 bytes long.
 Data: < e&#185;o    0&#145;&#133;q    > 20 65 B9 6F 17 02 00 00 30 91 85 71 17 02 00 00 
{257} normal block at 0x000002176FB96980, 16 bytes long.
 Data: <&#192;l&#185;o            > C0 6C B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002176FB96390, 16 bytes long.
 Data: < l&#185;o            > 98 6C B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002176FB8FF40, 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 0x000002176FB968E0, 16 bytes long.
 Data: <pl&#185;o            > 70 6C B9 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002176FB96C70, 992 bytes long.
 Data: <&#224;h&#185;o    @&#255;&#184;o    > E0 68 B9 6F 17 02 00 00 40 FF B8 6F 17 02 00 00 
{89} normal block at 0x000002176FB90360, 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 0x000002176FB8E140, 16 bytes long.
 Data: < &#225;&#183;o            > 20 E1 B7 6F 17 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002176FB7E120, 40 bytes long.
 Data: <@&#225;&#184;o    ` &#185;o    > 40 E1 B8 6F 17 02 00 00 60 03 B9 6F 17 02 00 00 
{66} normal block at 0x000002176FB8D6A0, 16 bytes long.
 Data: < &#234;&#166;&#182;&#246;           > 80 EA A6 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002176FB8E2D0, 16 bytes long.
 Data: <@&#233;&#166;&#182;&#246;           > 40 E9 A6 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002176FB8D600, 16 bytes long.
 Data: <&#248;W&#163;&#182;&#246;           > F8 57 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002176FB8D650, 16 bytes long.
 Data: <&#216;W&#163;&#182;&#246;           > D8 57 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002176FB8E000, 16 bytes long.
 Data: <P &#163;&#182;&#246;           > 50 04 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002176FB8DCE0, 16 bytes long.
 Data: <0 &#163;&#182;&#246;           > 30 04 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002176FB8D5B0, 16 bytes long.
 Data: <&#224; &#163;&#182;&#246;           > E0 02 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002176FB8D560, 16 bytes long.
 Data: <  &#163;&#182;&#246;           > 10 04 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002176FB8DB00, 16 bytes long.
 Data: <p &#163;&#182;&#246;           > 70 04 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002176FB8DC40, 16 bytes long.
 Data: < &#192;&#161;&#182;&#246;           > 18 C0 A1 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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