Task 38640236

Name cdk8_A24_A30_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-2-6-RND2378_1
Workunit 31587312
Created 1 May 2026, 10:25:28 UTC
Sent 1 May 2026, 10:25:35 UTC
Report deadline 6 May 2026, 10:25:35 UTC
Received 1 May 2026, 22:10:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 5 hours 30 min 15 sec
CPU time 5 hours 30 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 912.84 MB
Peak swap size 13.33 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:22:03 (10220): wrapper (7.9.26016): starting
11:22:03 (10220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A30_0.pdb
QB_A24_A30_0.xml
QB_A24_A30.inpcrd
QB_A24_A30_input.yaml
QB_A24_A30.pdb
QB_A24_A30.prmtop
QB_A24_A30_sys.xml
run.bat
run.sh
11:22:04 (10220): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:22:04 (10220): 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
16:46:07 (10220): C:/Windows/system32/cmd.exe exited; CPU time 19815.250000
16:46:07 (10220): 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: 228381869 bytes.
Dumping objects ->
{3835567} normal block at 0x0000013B33E43C50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000013B33E43BE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000013B33E43A20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x0000013B33E43B70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x0000013B33E43E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x0000013B35C63840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000013B33E2D5D0, 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) : {3835478} normal block at 0x0000013B33E3D1E0, 8 bytes long.
 Data: <  &#221;3;   > 00 00 DD 33 3B 01 00 00 
{3834701} normal block at 0x0000013B33E2D700, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000013B33E3D140, 8 bytes long.
 Data: <&#240;6&#204;5;   > F0 36 CC 35 3B 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000013B33E30620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013B33E31E10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000013B33E452E0, 16 bytes long.
 Data: < ]&#228;3;           > 98 5D E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013B33E44BB0, 16 bytes long.
 Data: <p]&#228;3;           > 70 5D E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013B33E40CD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000013B33E44B60, 16 bytes long.
 Data: <H]&#228;3;           > 48 5D E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013B33E448E0, 16 bytes long.
 Data: < ]&#228;3;           > 20 5D E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013B33E44D90, 16 bytes long.
 Data: <&#248;\&#228;3;           > F8 5C E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013B33E45330, 16 bytes long.
 Data: <&#208;\&#228;3;           > D0 5C E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013B33E2EB80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000013B33E45240, 16 bytes long.
 Data: < &#240;&#226;3;           > 08 F0 E2 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013B33E40490, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000013B33E44FC0, 16 bytes long.
 Data: <&#224;&#239;&#226;3;           > E0 EF E2 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013B33E44CF0, 16 bytes long.
 Data: <&#184;&#239;&#226;3;           > B8 EF E2 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013B33E44E80, 16 bytes long.
 Data: < &#239;&#226;3;           > 90 EF E2 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013B33E44CA0, 16 bytes long.
 Data: <h&#239;&#226;3;           > 68 EF E2 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013B33E454C0, 16 bytes long.
 Data: <@&#239;&#226;3;           > 40 EF E2 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013B33E44F20, 16 bytes long.
 Data: < &#239;&#226;3;           > 18 EF E2 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013B33E40BB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000013B33E451F0, 16 bytes long.
 Data: <&#240;&#238;&#226;3;           > F0 EE E2 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013B33E2EEF0, 320 bytes long.
 Data: <&#240;Q&#228;3;   &#176; &#228;3;   > F0 51 E4 33 3B 01 00 00 B0 0B E4 33 3B 01 00 00 
{272} normal block at 0x0000013B33E451A0, 16 bytes long.
 Data: <&#176;\&#228;3;           > B0 5C E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013B33E44AC0, 16 bytes long.
 Data: < \&#228;3;           > 88 5C E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013B33E41090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000013B33E45510, 16 bytes long.
 Data: <`\&#228;3;           > 60 5C E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013B33E40730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000013B33E45470, 16 bytes long.
 Data: <&#168;[&#228;3;           > A8 5B E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013B33E447A0, 16 bytes long.
 Data: < [&#228;3;           > 80 5B E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013B33E44B10, 16 bytes long.
 Data: <X[&#228;3;           > 58 5B E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013B33E45010, 16 bytes long.
 Data: <0[&#228;3;           > 30 5B E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013B33E45060, 16 bytes long.
 Data: < [&#228;3;           > 08 5B E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013B33E453D0, 16 bytes long.
 Data: <&#224;Z&#228;3;           > E0 5A E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013B33E449D0, 16 bytes long.
 Data: <&#240;&#235;&#226;3;           > F0 EB E2 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013B33E2EBF0, 40 bytes long.
 Data: <&#208;I&#228;3;   @8&#198;5;   > D0 49 E4 33 3B 01 00 00 40 38 C6 35 3B 01 00 00 
{258} normal block at 0x0000013B33E45150, 16 bytes long.
 Data: <&#192;Z&#228;3;           > C0 5A E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013B33E44A70, 16 bytes long.
 Data: < Z&#228;3;           > 98 5A E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013B33E410F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000013B33E45380, 16 bytes long.
 Data: <pZ&#228;3;           > 70 5A E4 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000013B33E45A70, 992 bytes long.
 Data: < S&#228;3;   &#240; &#228;3;   > 80 53 E4 33 3B 01 00 00 F0 10 E4 33 3B 01 00 00 
{90} normal block at 0x0000013B33E40610, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000013B33E3DBE0, 16 bytes long.
 Data: <&#176;&#195;&#226;3;           > B0 C3 E2 33 3B 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000013B33E2C3B0, 40 bytes long.
 Data: <&#224;&#219;&#227;3;     &#228;3;   > E0 DB E3 33 3B 01 00 00 10 06 E4 33 3B 01 00 00 
{67} normal block at 0x0000013B33E3D9B0, 16 bytes long.
 Data: < &#234;9 &#246;           > 80 EA 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013B33E3DC80, 16 bytes long.
 Data: <@&#233;9 &#246;           > 40 E9 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013B33E3CE70, 16 bytes long.
 Data: <&#248;W6 &#246;           > F8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013B33E3D050, 16 bytes long.
 Data: <&#216;W6 &#246;           > D8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013B33E3D4B0, 16 bytes long.
 Data: <P 6 &#246;           > 50 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013B33E3D410, 16 bytes long.
 Data: <0 6 &#246;           > 30 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013B33E3D2D0, 16 bytes long.
 Data: <&#224; 6 &#246;           > E0 02 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013B33E3D280, 16 bytes long.
 Data: <  6 &#246;           > 10 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013B33E3D7D0, 16 bytes long.
 Data: <p 6 &#246;           > 70 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000013B33E3DB40, 16 bytes long.
 Data: < &#192;4 &#246;           > 18 C0 34 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra