Task 38630091

Name JNK1_RE_A02_A07_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1_RE-2-6-RND9437_0
Workunit 31579441
Created 25 Apr 2026, 10:18:37 UTC
Sent 25 Apr 2026, 10:19:02 UTC
Report deadline 30 Apr 2026, 10:19:02 UTC
Received 25 Apr 2026, 15:11:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652202
Run time 2 hours 22 min 1 sec
CPU time 2 hours 22 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,040.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.25 MB
Peak swap size 13.15 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:51:21 (224336): wrapper (7.9.26016): starting
13:51:21 (224336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A07_0.pdb
QB_A02_A07_0.xml
QB_A02_A07.inpcrd
QB_A02_A07_input.yaml
QB_A02_A07.pdb
QB_A02_A07.prmtop
QB_A02_A07_sys.xml
run.bat
run.sh
13:51:22 (224336): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:51:22 (224336): 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
16:10:50 (224336): C:/Windows/system32/cmd.exe exited; CPU time 8521.296875
16:10:50 (224336): called boinc_finish(0)
0 bytes in 0 Free Blocks.
606 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: 132786019 bytes.
Dumping objects ->
{3835658} normal block at 0x0000022BF80C0290, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835647} normal block at 0x0000022BF6384EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x0000022BF6384DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835625} normal block at 0x0000022BF6384D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835614} normal block at 0x0000022BF6384C70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835583} normal block at 0x0000022BF8136AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000022BF64597D0, 175 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) : {3835569} normal block at 0x0000022BF637D560, 8 bytes long.
 Data: <  0&#246;+   > 00 00 30 F6 2B 02 00 00 
{3834740} normal block at 0x0000022BF64596E0, 175 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000022BF637DBA0, 8 bytes long.
 Data: <`&#215;6&#246;+   > 60 D7 36 F6 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022BF6371410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022BF6371BB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000022BF6385CB0, 16 bytes long.
 Data: <xg8&#246;+           > 78 67 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022BF63856C0, 16 bytes long.
 Data: <Pg8&#246;+           > 50 67 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022BF6381560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000022BF6385670, 16 bytes long.
 Data: <(g8&#246;+           > 28 67 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022BF6385B20, 16 bytes long.
 Data: < g8&#246;+           > 00 67 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022BF6385530, 16 bytes long.
 Data: <&#216;f8&#246;+           > D8 66 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022BF63859E0, 16 bytes long.
 Data: <&#176;f8&#246;+           > B0 66 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022BF6384B90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000022BF63854E0, 16 bytes long.
 Data: <  8&#246;+           > 88 08 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022BF6381080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000022BF6385490, 16 bytes long.
 Data: <` 8&#246;+           > 60 08 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022BF63858F0, 16 bytes long.
 Data: <8 8&#246;+           > 38 08 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022BF6385620, 16 bytes long.
 Data: <  8&#246;+           > 10 08 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022BF63860C0, 16 bytes long.
 Data: <&#232; 8&#246;+           > E8 07 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022BF63863E0, 16 bytes long.
 Data: <&#192; 8&#246;+           > C0 07 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022BF63862F0, 16 bytes long.
 Data: <  8&#246;+           > 98 07 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022BF6381380, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000022BF6385800, 16 bytes long.
 Data: <p 8&#246;+           > 70 07 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022BF6380770, 320 bytes long.
 Data: < X8&#246;+     8&#246;+   > 00 58 38 F6 2B 02 00 00 80 13 38 F6 2B 02 00 00 
{277} normal block at 0x0000022BF63855D0, 16 bytes long.
 Data: < f8&#246;+           > 90 66 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022BF6385B70, 16 bytes long.
 Data: <hf8&#246;+           > 68 66 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022BF63817A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000022BF6386340, 16 bytes long.
 Data: <@f8&#246;+           > 40 66 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022BF6381860, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000022BF63862A0, 16 bytes long.
 Data: < e8&#246;+           > 88 65 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022BF6385D50, 16 bytes long.
 Data: <`e8&#246;+           > 60 65 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022BF6386250, 16 bytes long.
 Data: <8e8&#246;+           > 38 65 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022BF6385C10, 16 bytes long.
 Data: < e8&#246;+           > 10 65 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022BF6385F30, 16 bytes long.
 Data: <&#232;d8&#246;+           > E8 64 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022BF63858A0, 16 bytes long.
 Data: <&#192;d8&#246;+           > C0 64 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022BF6385580, 16 bytes long.
 Data: < O8&#246;+           > 80 4F 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022BF6384F80, 40 bytes long.
 Data: < U8&#246;+   &#192;j &#248;+   > 80 55 38 F6 2B 02 00 00 C0 6A 13 F8 2B 02 00 00 
{263} normal block at 0x0000022BF6386070, 16 bytes long.
 Data: <&#160;d8&#246;+           > A0 64 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022BF63861B0, 16 bytes long.
 Data: <xd8&#246;+           > 78 64 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022BF6380F00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000022BF6385FD0, 16 bytes long.
 Data: <Pd8&#246;+           > 50 64 38 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022BF6386450, 992 bytes long.
 Data: <&#208;_8&#246;+     8&#246;+   > D0 5F 38 F6 2B 02 00 00 00 0F 38 F6 2B 02 00 00 
{95} normal block at 0x0000022BF63814A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000022BF637DBF0, 16 bytes long.
 Data: <&#192;&#210;6&#246;+           > C0 D2 36 F6 2B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022BF636D2C0, 40 bytes long.
 Data: <&#240;&#219;7&#246;+   &#160; 8&#246;+   > F0 DB 37 F6 2B 02 00 00 A0 14 38 F6 2B 02 00 00 
{72} normal block at 0x0000022BF637DDD0, 16 bytes long.
 Data: < &#234;&#211;&#190;&#246;           > 80 EA D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022BF637DF60, 16 bytes long.
 Data: <@&#233;&#211;&#190;&#246;           > 40 E9 D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022BF637D600, 16 bytes long.
 Data: <&#248;W&#208;&#190;&#246;           > F8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022BF637DB50, 16 bytes long.
 Data: <&#216;W&#208;&#190;&#246;           > D8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022BF637D240, 16 bytes long.
 Data: <P &#208;&#190;&#246;           > 50 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022BF637D470, 16 bytes long.
 Data: <0 &#208;&#190;&#246;           > 30 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022BF637D2E0, 16 bytes long.
 Data: <&#224; &#208;&#190;&#246;           > E0 02 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022BF637DC90, 16 bytes long.
 Data: <  &#208;&#190;&#246;           > 10 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022BF637D330, 16 bytes long.
 Data: <p &#208;&#190;&#246;           > 70 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022BF637DCE0, 16 bytes long.
 Data: < &#192;&#206;&#190;&#246;           > 18 C0 CE BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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