Task 38640072

Name JNK1_RE_A18_A12_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1_RE-4-6-RND8553_1
Workunit 31586843
Created 1 May 2026, 7:02:59 UTC
Sent 1 May 2026, 7:03:10 UTC
Report deadline 6 May 2026, 7:03:10 UTC
Received 2 May 2026, 21:22:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641718
Run time 10 hours 20 min 33 sec
CPU time 9 hours 57 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,256.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 668.33 MB
Peak swap size 2.34 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:02:30 (4720): wrapper (7.9.26016): starting
05:02:30 (4720): 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
05:02:33 (4720): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:02:33 (4720): 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\2\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\2\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
15:21:15 (4720): C:/Windows/system32/cmd.exe exited; CPU time 35840.515625
15:21:15 (4720): 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: 411499125 bytes.
Dumping objects ->
{3835452} normal block at 0x0000024BA1389790, 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 0x0000024BA1389C60, 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 0x0000024BA1389D10, 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 0x0000024BA138A4A0, 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 0x0000024BA138A3F0, 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 0x0000024BA31A9BE0, 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 0x0000024BA1377090, 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) : {3835362} normal block at 0x0000024BA1381930, 8 bytes long.
 Data: <  /&#161;K   > 00 00 2F A1 4B 02 00 00 
{3834647} normal block at 0x0000024BA1373650, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000024BA1380930, 8 bytes long.
 Data: < &#228; &#163;K   > 90 E4 1B A3 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000024BA1379D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024BA1363E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000024BA138D9D0, 16 bytes long.
 Data: <&#216;&#155;7&#161;K           > D8 9B 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024BA138C8F0, 16 bytes long.
 Data: <&#176;&#155;7&#161;K           > B0 9B 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024BA1372DC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000024BA138C860, 16 bytes long.
 Data: < &#155;7&#161;K           > 88 9B 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024BA138D8B0, 16 bytes long.
 Data: <`&#155;7&#161;K           > 60 9B 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024BA138D820, 16 bytes long.
 Data: <8&#155;7&#161;K           > 38 9B 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024BA138D790, 16 bytes long.
 Data: < &#155;7&#161;K           > 10 9B 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024BA13896E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000024BA138D0D0, 16 bytes long.
 Data: < &#203;7&#161;K           > 08 CB 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024BA13723C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000024BA138D670, 16 bytes long.
 Data: <&#224;&#202;7&#161;K           > E0 CA 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024BA138C7D0, 16 bytes long.
 Data: <&#184;&#202;7&#161;K           > B8 CA 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024BA138E5A0, 16 bytes long.
 Data: < &#202;7&#161;K           > 90 CA 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024BA138D3A0, 16 bytes long.
 Data: <h&#202;7&#161;K           > 68 CA 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024BA138E360, 16 bytes long.
 Data: <@&#202;7&#161;K           > 40 CA 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024BA138D310, 16 bytes long.
 Data: < &#202;7&#161;K           > 18 CA 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024BA1372280, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000024BA138CE00, 16 bytes long.
 Data: <&#240;&#201;7&#161;K           > F0 C9 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024BA137C9F0, 320 bytes long.
 Data: < &#206;8&#161;K    "7&#161;K   > 00 CE 38 A1 4B 02 00 00 80 22 37 A1 4B 02 00 00 
{269} normal block at 0x0000024BA138D1F0, 16 bytes long.
 Data: <&#240;&#154;7&#161;K           > F0 9A 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024BA138D5E0, 16 bytes long.
 Data: <&#200;&#154;7&#161;K           > C8 9A 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024BA1372D20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000024BA138E090, 16 bytes long.
 Data: <&#160;&#154;7&#161;K           > A0 9A 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024BA1372C80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000024BA138D160, 16 bytes long.
 Data: <&#232; 7&#161;K           > E8 99 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024BA138D940, 16 bytes long.
 Data: <&#192; 7&#161;K           > C0 99 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024BA138E120, 16 bytes long.
 Data: <  7&#161;K           > 98 99 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024BA138E480, 16 bytes long.
 Data: <p 7&#161;K           > 70 99 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024BA138D700, 16 bytes long.
 Data: <H 7&#161;K           > 48 99 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024BA138E3F0, 16 bytes long.
 Data: <  7&#161;K           > 20 99 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024BA138D4C0, 16 bytes long.
 Data: <@+7&#161;K           > 40 2B 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024BA1372B40, 40 bytes long.
 Data: <&#192;&#212;8&#161;K   &#224;&#155; &#163;K   > C0 D4 38 A1 4B 02 00 00 E0 9B 1A A3 4B 02 00 00 
{255} normal block at 0x0000024BA138C740, 16 bytes long.
 Data: <  7&#161;K           > 00 99 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024BA138D040, 16 bytes long.
 Data: <&#216; 7&#161;K           > D8 98 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024BA1372960, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000024BA138E000, 16 bytes long.
 Data: <&#176; 7&#161;K           > B0 98 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000024BA13798B0, 992 bytes long.
 Data: < &#224;8&#161;K   `)7&#161;K   > 00 E0 38 A1 4B 02 00 00 60 29 37 A1 4B 02 00 00 
{87} normal block at 0x0000024BA1372AA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000024BA1376580, 16 bytes long.
 Data: < (7&#161;K           > 20 28 37 A1 4B 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000024BA1372820, 40 bytes long.
 Data: < e7&#161;K   &#160;*7&#161;K   > 80 65 37 A1 4B 02 00 00 A0 2A 37 A1 4B 02 00 00 
{64} normal block at 0x0000024BA1376340, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024BA1376190, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024BA1375C80, 16 bytes long.
 Data: <&#248;W&#138; &#246;           > F8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024BA1375BF0, 16 bytes long.
 Data: <&#216;W&#138; &#246;           > D8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024BA1375AD0, 16 bytes long.
 Data: <P &#138; &#246;           > 50 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024BA1375A40, 16 bytes long.
 Data: <0 &#138; &#246;           > 30 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024BA1375DA0, 16 bytes long.
 Data: <&#224; &#138; &#246;           > E0 02 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024BA1375FE0, 16 bytes long.
 Data: <  &#138; &#246;           > 10 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000024BA1376100, 16 bytes long.
 Data: <p &#138; &#246;           > 70 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000024BA1376220, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 88 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra