Task 38628862

Name cdk8_A13_A01_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND6292_0
Workunit 31578438
Created 24 Apr 2026, 22:33:40 UTC
Sent 24 Apr 2026, 22:33:43 UTC
Report deadline 29 Apr 2026, 22:33:43 UTC
Received 25 Apr 2026, 6:13:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 3 hours 46 min 39 sec
CPU time 3 hours 39 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.01 GB
Peak swap size 25.51 GB
Peak disk usage 3.34 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:26:25 (160288): wrapper (7.9.26016): starting
21:26:25 (160288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A01_0.pdb
QB_A13_A01_0.xml
QB_A13_A01.inpcrd
QB_A13_A01_input.yaml
QB_A13_A01.pdb
QB_A13_A01.prmtop
QB_A13_A01_sys.xml
run.bat
run.sh
21:26:26 (160288): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:26:26 (160288): 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
01:12:30 (160288): C:/Windows/system32/cmd.exe exited; CPU time 13174.890625
01:12:30 (160288): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 199048211 bytes.
Dumping objects ->
{3835319} normal block at 0x00000167CBC33A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x00000167CBC33A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x00000167CBC34410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x00000167CBC34020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000167CBC348E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x00000167CBC3E350, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x00000167CD910260, 102 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) : {3835230} normal block at 0x00000167CBB5EE80, 8 bytes long.
 Data: <  &#247;&#203;g   > 00 00 F7 CB 67 01 00 00 
{3834578} normal block at 0x00000167CD9103C0, 102 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 0x00000167CBB5E660, 8 bytes long.
 Data: < T &#205;g   > 10 54 98 CD 67 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000167CBB517A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000167CBB52F10, 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 0x00000167CBB67CE0, 16 bytes long.
 Data: <&#168;&#135;&#182;&#203;g           > A8 87 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000167CBB67C90, 16 bytes long.
 Data: < &#135;&#182;&#203;g           > 80 87 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000167CBB61F60, 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 0x00000167CBB680A0, 16 bytes long.
 Data: <X&#135;&#182;&#203;g           > 58 87 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000167CBB678D0, 16 bytes long.
 Data: <0&#135;&#182;&#203;g           > 30 87 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000167CBB68000, 16 bytes long.
 Data: < &#135;&#182;&#203;g           > 08 87 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000167CBB67790, 16 bytes long.
 Data: <&#224;&#134;&#182;&#203;g           > E0 86 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000167CBB64D40, 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 0x00000167CBB68280, 16 bytes long.
 Data: <  &#181;&#203;g           > 08 0C B5 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000167CBB62080, 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 0x00000167CBB67FB0, 16 bytes long.
 Data: <&#224; &#181;&#203;g           > E0 0B B5 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000167CBB676F0, 16 bytes long.
 Data: <&#184; &#181;&#203;g           > B8 0B B5 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000167CBB682D0, 16 bytes long.
 Data: <  &#181;&#203;g           > 90 0B B5 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000167CBB676A0, 16 bytes long.
 Data: <h &#181;&#203;g           > 68 0B B5 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000167CBB67D30, 16 bytes long.
 Data: <@ &#181;&#203;g           > 40 0B B5 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000167CBB67F60, 16 bytes long.
 Data: <  &#181;&#203;g           > 18 0B B5 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000167CBB61960, 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 0x00000167CBB677E0, 16 bytes long.
 Data: <&#240; &#181;&#203;g           > F0 0A B5 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000167CBB50AF0, 320 bytes long.
 Data: <&#224;w&#182;&#203;g   ` &#182;&#203;g   > E0 77 B6 CB 67 01 00 00 60 19 B6 CB 67 01 00 00 
{276} normal block at 0x00000167CBB680F0, 16 bytes long.
 Data: <&#192;&#134;&#182;&#203;g           > C0 86 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000167CBB67B50, 16 bytes long.
 Data: < &#134;&#182;&#203;g           > 98 86 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000167CBB62500, 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 0x00000167CBB67560, 16 bytes long.
 Data: <p&#134;&#182;&#203;g           > 70 86 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000167CBB62800, 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 0x00000167CBB67830, 16 bytes long.
 Data: <&#184;&#133;&#182;&#203;g           > B8 85 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000167CBB67510, 16 bytes long.
 Data: < &#133;&#182;&#203;g           > 90 85 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000167CBB67E70, 16 bytes long.
 Data: <h&#133;&#182;&#203;g           > 68 85 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000167CBB68230, 16 bytes long.
 Data: <@&#133;&#182;&#203;g           > 40 85 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000167CBB67F10, 16 bytes long.
 Data: < &#133;&#182;&#203;g           > 18 85 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000167CBB679C0, 16 bytes long.
 Data: <&#240;&#132;&#182;&#203;g           > F0 84 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000167CBB67600, 16 bytes long.
 Data: <&#224;O&#182;&#203;g           > E0 4F B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000167CBB64FE0, 40 bytes long.
 Data: < v&#182;&#203;g   P&#227;&#195;&#203;g   > 00 76 B6 CB 67 01 00 00 50 E3 C3 CB 67 01 00 00 
{262} normal block at 0x00000167CBB68050, 16 bytes long.
 Data: <&#208;&#132;&#182;&#203;g           > D0 84 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000167CBB67E20, 16 bytes long.
 Data: <&#168;&#132;&#182;&#203;g           > A8 84 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000167CBB625C0, 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 0x00000167CBB674C0, 16 bytes long.
 Data: < &#132;&#182;&#203;g           > 80 84 B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000167CBB68480, 992 bytes long.
 Data: <&#192;t&#182;&#203;g   &#192;%&#182;&#203;g   > C0 74 B6 CB 67 01 00 00 C0 25 B6 CB 67 01 00 00 
{94} normal block at 0x00000167CBB626E0, 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 0x00000167CBB5ECF0, 16 bytes long.
 Data: <pO&#182;&#203;g           > 70 4F B6 CB 67 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000167CBB64F70, 40 bytes long.
 Data: <&#240;&#236;&#181;&#203;g   &#224;&&#182;&#203;g   > F0 EC B5 CB 67 01 00 00 E0 26 B6 CB 67 01 00 00 
{71} normal block at 0x00000167CBB5E7F0, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000167CBB5E7A0, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000167CBB5E3E0, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000167CBB5E390, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000167CBB5E5C0, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000167CBB5E750, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000167CBB5DFD0, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000167CBB5E700, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000167CBB5EE30, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000167CBB5E250, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra