Task 38621485

Name p38_2_A10_A06_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND9559_0
Workunit 31572355
Created 20 Apr 2026, 9:48:43 UTC
Sent 20 Apr 2026, 9:48:53 UTC
Report deadline 25 Apr 2026, 9:48:53 UTC
Received 20 Apr 2026, 20:21:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617538
Run time 10 hours 13 min 39 sec
CPU time 10 hours 13 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,743.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 621.78 MB
Peak swap size 13.04 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:17:53 (29124): wrapper (7.9.26016): starting
03:17:53 (29124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A06_0.pdb
QB_A10_A06_0.xml
QB_A10_A06.inpcrd
QB_A10_A06_input.yaml
QB_A10_A06.pdb
QB_A10_A06.prmtop
QB_A10_A06_sys.xml
run.bat
run.sh
03:18:02 (29124): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:18:02 (29124): 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\10\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\10\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
13:20:21 (29124): C:/Windows/system32/cmd.exe exited; CPU time 36819.625000
13:20:21 (29124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 641721999 bytes.
Dumping objects ->
{3835510} normal block at 0x000002621E47B5E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000002621E454F70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x000002621E454F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x000002621E454D40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000002621E4551A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x00000262201C8B40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000002621E4BA840, 141 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) : {3835421} normal block at 0x000002621E44DBA0, 8 bytes long.
 Data: <  ; b   > 00 00 3B 1E 62 02 00 00 
{3834666} normal block at 0x000002621E4B9F50, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002621E44E000, 8 bytes long.
 Data: <p2" b   > 70 32 22 20 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002621E441270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002621E442620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002621E4556E0, 16 bytes long.
 Data: <8hE b           > 38 68 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002621E455820, 16 bytes long.
 Data: < hE b           > 10 68 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002621E450DF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002621E455960, 16 bytes long.
 Data: <&#232;gE b           > E8 67 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002621E455DC0, 16 bytes long.
 Data: <&#192;gE b           > C0 67 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002621E4558C0, 16 bytes long.
 Data: < gE b           > 98 67 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002621E455870, 16 bytes long.
 Data: <pgE b           > 70 67 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002621E455210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002621E455730, 16 bytes long.
 Data: <&#200;&#181;C b           > C8 B5 43 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002621E450D90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002621E455E60, 16 bytes long.
 Data: <&#160;&#181;C b           > A0 B5 43 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002621E4560E0, 16 bytes long.
 Data: <x&#181;C b           > 78 B5 43 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002621E456090, 16 bytes long.
 Data: <P&#181;C b           > 50 B5 43 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002621E456220, 16 bytes long.
 Data: <(&#181;C b           > 28 B5 43 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002621E455A00, 16 bytes long.
 Data: < &#181;C b           > 00 B5 43 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002621E455690, 16 bytes long.
 Data: <&#216;&#180;C b           > D8 B4 43 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002621E4513F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002621E4564A0, 16 bytes long.
 Data: <&#176;&#180;C b           > B0 B4 43 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002621E43B4B0, 320 bytes long.
 Data: <&#160;dE b   &#240; E b   > A0 64 45 1E 62 02 00 00 F0 13 45 1E 62 02 00 00 
{276} normal block at 0x000002621E456040, 16 bytes long.
 Data: <PgE b           > 50 67 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002621E455AF0, 16 bytes long.
 Data: <(gE b           > 28 67 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002621E451870, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002621E455FA0, 16 bytes long.
 Data: < gE b           > 00 67 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002621E450E50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002621E456400, 16 bytes long.
 Data: <HfE b           > 48 66 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002621E455640, 16 bytes long.
 Data: < fE b           > 20 66 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002621E455780, 16 bytes long.
 Data: <&#248;eE b           > F8 65 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002621E455C30, 16 bytes long.
 Data: <&#208;eE b           > D0 65 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002621E4561D0, 16 bytes long.
 Data: <&#168;eE b           > A8 65 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002621E4557D0, 16 bytes long.
 Data: < eE b           > 80 65 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002621E456180, 16 bytes long.
 Data: < NE b           > 20 4E 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002621E454E20, 40 bytes long.
 Data: < aE b   @&#139;  b   > 80 61 45 1E 62 02 00 00 40 8B 1C 20 62 02 00 00 
{262} normal block at 0x000002621E455C80, 16 bytes long.
 Data: <`eE b           > 60 65 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002621E456310, 16 bytes long.
 Data: <8eE b           > 38 65 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002621E450C70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002621E4555A0, 16 bytes long.
 Data: < eE b           > 10 65 45 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002621E456510, 992 bytes long.
 Data: <&#160;UE b   p E b   > A0 55 45 1E 62 02 00 00 70 0C 45 1E 62 02 00 00 
{94} normal block at 0x000002621E4519F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002621E44E140, 16 bytes long.
 Data: <&#160;&#199;C b           > A0 C7 43 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002621E43C7A0, 40 bytes long.
 Data: <@&#225;D b   &#240; E b   > 40 E1 44 1E 62 02 00 00 F0 19 45 1E 62 02 00 00 
{71} normal block at 0x000002621E44DFB0, 16 bytes long.
 Data: < &#234;'e&#246;           > 80 EA 27 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002621E44DF60, 16 bytes long.
 Data: <@&#233;'e&#246;           > 40 E9 27 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002621E44D330, 16 bytes long.
 Data: <&#248;W$e&#246;           > F8 57 24 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002621E44D290, 16 bytes long.
 Data: <&#216;W$e&#246;           > D8 57 24 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002621E44DC40, 16 bytes long.
 Data: <P $e&#246;           > 50 04 24 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002621E44D510, 16 bytes long.
 Data: <0 $e&#246;           > 30 04 24 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002621E44D9C0, 16 bytes long.
 Data: <&#224; $e&#246;           > E0 02 24 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002621E44D7E0, 16 bytes long.
 Data: <  $e&#246;           > 10 04 24 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002621E44D5B0, 16 bytes long.
 Data: <p $e&#246;           > 70 04 24 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002621E44D3D0, 16 bytes long.
 Data: < &#192;"e&#246;           > 18 C0 22 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra