Task 38627018

Name JNK1_RE_A18_A12_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1_RE-0-6-RND6298_0
Workunit 31577058
Created 24 Apr 2026, 10:40:23 UTC
Sent 24 Apr 2026, 10:42:34 UTC
Report deadline 29 Apr 2026, 10:42:34 UTC
Received 24 Apr 2026, 14:50:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641876
Run time 4 hours 8 min 23 sec
CPU time 4 hours 10 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,744.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.43 MB
Peak swap size 10.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:45:18 (32452): wrapper (7.9.26016): starting
12:45:18 (32452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
12:45:20 (32452): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:45:20 (32452): 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
16:50:37 (32452): C:/Windows/system32/cmd.exe exited; CPU time 15050.953125
16:50:37 (32452): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 265064665 bytes.
Dumping objects ->
{3835293} normal block at 0x000002744AA48D50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000002744AA49060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x000002744AA48A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835260} normal block at 0x000002744AA490D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000002744AA49530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835218} normal block at 0x000002744C814960, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000002744AA10B00, 255 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) : {3835204} normal block at 0x000002744AA1D110, 8 bytes long.
 Data: <  &#159;Jt   > 00 00 9F 4A 74 02 00 00 
{3834587} normal block at 0x000002744AA11280, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002744AA1DCF0, 8 bytes long.
 Data: <PW&#135;Lt   > 50 57 87 4C 74 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002744AA11140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002744AA11890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002744AA25750, 16 bytes long.
 Data: <&#216;e&#162;Jt           > D8 65 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002744AA25610, 16 bytes long.
 Data: <&#176;e&#162;Jt           > B0 65 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002744AA20AC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002744AA25E30, 16 bytes long.
 Data: < e&#162;Jt           > 88 65 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002744AA255C0, 16 bytes long.
 Data: <`e&#162;Jt           > 60 65 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002744AA25480, 16 bytes long.
 Data: <8e&#162;Jt           > 38 65 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002744AA25340, 16 bytes long.
 Data: < e&#162;Jt           > 10 65 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002744AA23780, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002744AA261F0, 16 bytes long.
 Data: <H &#161;Jt           > 48 07 A1 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002744AA20A60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002744AA25520, 16 bytes long.
 Data: <  &#161;Jt           > 20 07 A1 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002744AA252F0, 16 bytes long.
 Data: <&#248; &#161;Jt           > F8 06 A1 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002744AA254D0, 16 bytes long.
 Data: <&#208; &#161;Jt           > D0 06 A1 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002744AA25C50, 16 bytes long.
 Data: <&#168; &#161;Jt           > A8 06 A1 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002744AA25700, 16 bytes long.
 Data: <  &#161;Jt           > 80 06 A1 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002744AA25980, 16 bytes long.
 Data: <X &#161;Jt           > 58 06 A1 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002744AA20A00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002744AA25C00, 16 bytes long.
 Data: <0 &#161;Jt           > 30 06 A1 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002744AA10630, 320 bytes long.
 Data: < \&#162;Jt     &#162;Jt   > 00 5C A2 4A 74 02 00 00 00 0A A2 4A 74 02 00 00 
{275} normal block at 0x000002744AA25E80, 16 bytes long.
 Data: <&#240;d&#162;Jt           > F0 64 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002744AA25BB0, 16 bytes long.
 Data: <&#200;d&#162;Jt           > C8 64 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002744AA209A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002744AA25FC0, 16 bytes long.
 Data: <&#160;d&#162;Jt           > A0 64 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002744AA20D00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002744AA25DE0, 16 bytes long.
 Data: <&#232;c&#162;Jt           > E8 63 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002744AA26150, 16 bytes long.
 Data: <&#192;c&#162;Jt           > C0 63 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002744AA25660, 16 bytes long.
 Data: < c&#162;Jt           > 98 63 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002744AA25D90, 16 bytes long.
 Data: <pc&#162;Jt           > 70 63 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002744AA26060, 16 bytes long.
 Data: <Hc&#162;Jt           > 48 63 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002744AA261A0, 16 bytes long.
 Data: < c&#162;Jt           > 20 63 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002744AA25430, 16 bytes long.
 Data: <&#160;6&#162;Jt           > A0 36 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002744AA236A0, 40 bytes long.
 Data: <0T&#162;Jt   `I Lt   > 30 54 A2 4A 74 02 00 00 60 49 81 4C 74 02 00 00 
{261} normal block at 0x000002744AA25570, 16 bytes long.
 Data: < c&#162;Jt           > 00 63 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002744AA25F70, 16 bytes long.
 Data: <&#216;b&#162;Jt           > D8 62 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002744AA20C40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002744AA26240, 16 bytes long.
 Data: <&#176;b&#162;Jt           > B0 62 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002744AA262B0, 992 bytes long.
 Data: <@b&#162;Jt   @ &#162;Jt   > 40 62 A2 4A 74 02 00 00 40 0C A2 4A 74 02 00 00 
{93} normal block at 0x000002744AA20B20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002744AA1DBB0, 16 bytes long.
 Data: <`8&#162;Jt           > 60 38 A2 4A 74 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002744AA23860, 40 bytes long.
 Data: <&#176;&#219;&#161;Jt     &#162;Jt   > B0 DB A1 4A 74 02 00 00 20 0B A2 4A 74 02 00 00 
{70} normal block at 0x000002744AA1CF30, 16 bytes long.
 Data: < &#234;8'&#247;           > 80 EA 38 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002744AA1D610, 16 bytes long.
 Data: <@&#233;8'&#247;           > 40 E9 38 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002744AA1D4D0, 16 bytes long.
 Data: <&#248;W5'&#247;           > F8 57 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002744AA1D5C0, 16 bytes long.
 Data: <&#216;W5'&#247;           > D8 57 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002744AA1D7F0, 16 bytes long.
 Data: <P 5'&#247;           > 50 04 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002744AA1D2F0, 16 bytes long.
 Data: <0 5'&#247;           > 30 04 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002744AA1D2A0, 16 bytes long.
 Data: <&#224; 5'&#247;           > E0 02 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002744AA1D3E0, 16 bytes long.
 Data: <  5'&#247;           > 10 04 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002744AA1CEE0, 16 bytes long.
 Data: <p 5'&#247;           > 70 04 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002744AA1DD40, 16 bytes long.
 Data: < &#192;3'&#247;           > 18 C0 33 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra