Task 38639131

Name JNK1_RE_A02_A11_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1_RE-4-6-RND4629_0
Workunit 31586764
Created 30 Apr 2026, 15:03:36 UTC
Sent 30 Apr 2026, 15:03:44 UTC
Report deadline 5 May 2026, 15:03:44 UTC
Received 1 May 2026, 1:32:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 5 hours 4 min 9 sec
CPU time 5 hours 4 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.59 MB
Peak swap size 12.93 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
22:28:58 (9352): wrapper (7.9.26016): starting
22:28:58 (9352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
run.bat
run.sh
22:29:00 (9352): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:29:00 (9352): 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\16\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\16\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
03:29:09 (9352): C:/Windows/system32/cmd.exe exited; CPU time 18249.609375
03:29:09 (9352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 217040797 bytes.
Dumping objects ->
{3835653} normal block at 0x0000020A27456BB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835642} normal block at 0x0000020A27457630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835631} normal block at 0x0000020A27456DE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835620} normal block at 0x0000020A27456AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835609} normal block at 0x0000020A27456910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835578} normal block at 0x0000020A2911BD40, 64 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 0x0000020A27426C80, 200 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) : {3835564} normal block at 0x0000020A274253F0, 8 bytes long.
 Data: <  <'    > 00 00 3C 27 0A 02 00 00 
{3834735} normal block at 0x0000020A27427610, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000020A27425FD0, 8 bytes long.
 Data: < &#165;A'    > 00 A5 41 27 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000020A274325E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020A27415B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000020A27433F80, 16 bytes long.
 Data: <&#216;FC'            > D8 46 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020A274339E0, 16 bytes long.
 Data: <&#176;FC'            > B0 46 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020A2742CA50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000020A27433DA0, 16 bytes long.
 Data: < FC'            > 88 46 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020A27433B20, 16 bytes long.
 Data: <`FC'            > 60 46 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020A27433A30, 16 bytes long.
 Data: <8FC'            > 38 46 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020A27433990, 16 bytes long.
 Data: < FC'            > 10 46 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020A2742A3A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000020A27433D50, 16 bytes long.
 Data: <&#200;ZA'            > C8 5A 41 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020A2742C4B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000020A27433620, 16 bytes long.
 Data: <&#160;ZA'            > A0 5A 41 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020A274337B0, 16 bytes long.
 Data: <xZA'            > 78 5A 41 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020A27433FD0, 16 bytes long.
 Data: <PZA'            > 50 5A 41 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020A27433F30, 16 bytes long.
 Data: <(ZA'            > 28 5A 41 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020A27433580, 16 bytes long.
 Data: < ZA'            > 00 5A 41 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020A27433760, 16 bytes long.
 Data: <&#216;YA'            > D8 59 41 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020A2742C2D0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x0000020A27433530, 16 bytes long.
 Data: <&#176;YA'            > B0 59 41 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020A274159B0, 320 bytes long.
 Data: <05C'    &#208;&#194;B'    > 30 35 43 27 0A 02 00 00 D0 C2 42 27 0A 02 00 00 
{268} normal block at 0x0000020A274338F0, 16 bytes long.
 Data: <&#240;EC'            > F0 45 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020A27433710, 16 bytes long.
 Data: <&#200;EC'            > C8 45 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020A2742C450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000020A27433DF0, 16 bytes long.
 Data: <&#160;EC'            > A0 45 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020A2742C8D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000020A27433440, 16 bytes long.
 Data: <&#232;DC'            > E8 44 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020A274338A0, 16 bytes long.
 Data: <&#192;DC'            > C0 44 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020A27433C10, 16 bytes long.
 Data: < DC'            > 98 44 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020A274342A0, 16 bytes long.
 Data: <pDC'            > 70 44 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020A27433EE0, 16 bytes long.
 Data: <HDC'            > 48 44 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020A27434020, 16 bytes long.
 Data: < DC'            > 20 44 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020A27433850, 16 bytes long.
 Data: < &#164;B'            > 80 A4 42 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020A2742A480, 40 bytes long.
 Data: <P8C'    @  )    > 50 38 43 27 0A 02 00 00 40 BD 11 29 0A 02 00 00 
{254} normal block at 0x0000020A274334E0, 16 bytes long.
 Data: < DC'            > 00 44 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020A274335D0, 16 bytes long.
 Data: <&#216;CC'            > D8 43 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020A2742C330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000020A27433AD0, 16 bytes long.
 Data: <&#176;CC'            > B0 43 43 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000020A274343B0, 992 bytes long.
 Data: <&#208;:C'    0&#195;B'    > D0 3A 43 27 0A 02 00 00 30 C3 42 27 0A 02 00 00 
{86} normal block at 0x0000020A2742C510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000020A27425F80, 16 bytes long.
 Data: <@&#159;B'            > 40 9F 42 27 0A 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000020A27429F40, 40 bytes long.
 Data: < _B'     &#197;B'    > 80 5F 42 27 0A 02 00 00 10 C5 42 27 0A 02 00 00 
{63} normal block at 0x0000020A27425300, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020A27425440, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020A27425710, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020A27425D50, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020A27425210, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020A274256C0, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020A27425350, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020A27425EE0, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020A274251C0, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000020A274252B0, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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