Task 38584774

Name PFKFB3_A15_A03_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND9438_0
Workunit 31548288
Created 18 Dec 2025, 0:09:38 UTC
Sent 18 Dec 2025, 0:09:40 UTC
Report deadline 23 Dec 2025, 0:09:40 UTC
Received 18 Dec 2025, 14:55:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 352477
Run time 14 hours 37 min 55 sec
CPU time 14 hours 4 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,856.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.37 MB
Peak swap size 3.80 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:18:39 (12416): wrapper (7.9.26016): starting
03:18:39 (12416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03_equil.pdb
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03_mdlambda.pdb
QB_A15_A03_min.pdb
QB_A15_A03_npt.pdb
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
QB_A15_A03_therm.pdb
run.bat
run.sh
03:18:46 (12416): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:18:46 (12416): 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 'E:\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 'E:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:53:34 (12416): C:/Windows/system32/cmd.exe exited; CPU time 50670.625000
17:53:34 (12416): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 1417195387 bytes.
Dumping objects ->
{3835483} normal block at 0x000000000244D970, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x000000000244D9E0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000000000244D900, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835450} normal block at 0x000000000244D350, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x000000000244D3C0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835408} normal block at 0x00000000004462E0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x00000000004ADBE0, 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) : {3835394} normal block at 0x0000000000440460, 8 bytes long.
 Data: <  x     > 00 00 78 00 00 00 00 00 
{3834724} normal block at 0x00000000004AEB50, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834075} normal block at 0x0000000000440960, 8 bytes long.
 Data: < &#176;P     > 10 B0 50 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {369} normal block at 0x0000000000430EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{354} normal block at 0x00000000004481E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{353} normal block at 0x000000000044A6E0, 16 bytes long.
 Data: < OD             > 88 4F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{352} normal block at 0x000000000044A5F0, 16 bytes long.
 Data: <`OD             > 60 4F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{351} normal block at 0x000000000044B500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{350} normal block at 0x000000000044A460, 16 bytes long.
 Data: <8OD             > 38 4F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{349} normal block at 0x000000000044AD70, 16 bytes long.
 Data: < OD             > 10 4F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{348} normal block at 0x000000000044AE10, 16 bytes long.
 Data: <&#232;ND             > E8 4E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{347} normal block at 0x000000000044A370, 16 bytes long.
 Data: <&#192;ND             > C0 4E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{346} normal block at 0x0000000000441330, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{345} normal block at 0x000000000044A500, 16 bytes long.
 Data: <&#248;&#181;C             > F8 B5 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{344} normal block at 0x000000000044B920, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{343} normal block at 0x000000000044AA00, 16 bytes long.
 Data: <&#208;&#181;C             > D0 B5 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{341} normal block at 0x000000000044AD20, 16 bytes long.
 Data: <&#168;&#181;C             > A8 B5 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{340} normal block at 0x000000000044A4B0, 16 bytes long.
 Data: <&#128;&#181;C             > 80 B5 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{339} normal block at 0x000000000044ACD0, 16 bytes long.
 Data: <X&#181;C             > 58 B5 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{338} normal block at 0x000000000044AB40, 16 bytes long.
 Data: <0&#181;C             > 30 B5 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{337} normal block at 0x0000000000449FB0, 16 bytes long.
 Data: < &#181;C             > 08 B5 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{336} normal block at 0x000000000043E830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{335} normal block at 0x000000000044AC80, 16 bytes long.
 Data: <&#224;&#180;C             > E0 B4 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x000000000043B4E0, 320 bytes long.
 Data: <&#128;&#172;D     0&#232;C     > 80 AC 44 00 00 00 00 00 30 E8 43 00 00 00 00 00 
{333} normal block at 0x000000000044A410, 16 bytes long.
 Data: <&#160;ND             > A0 4E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000000000044ADC0, 16 bytes long.
 Data: <xND             > 78 4E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x000000000043ED70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{330} normal block at 0x000000000044AC30, 16 bytes long.
 Data: <PND             > 50 4E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000000000043EDD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{328} normal block at 0x000000000044AB90, 16 bytes long.
 Data: < MD             > 98 4D 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000000000044A1E0, 16 bytes long.
 Data: <pMD             > 70 4D 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x00000000004408C0, 16 bytes long.
 Data: <HMD             > 48 4D 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{325} normal block at 0x0000000000440820, 16 bytes long.
 Data: < MD             > 20 4D 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x00000000004406E0, 16 bytes long.
 Data: <&#248;LD             > F8 4C 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{323} normal block at 0x0000000000440690, 16 bytes long.
 Data: <&#208;LD             > D0 4C 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x0000000000440550, 16 bytes long.
 Data: <&#240; D             > F0 1B 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x0000000000441BF0, 40 bytes long.
 Data: <P D     &#224;bD     > 50 05 44 00 00 00 00 00 E0 62 44 00 00 00 00 00 
{319} normal block at 0x0000000000440F50, 16 bytes long.
 Data: <&#176;LD             > B0 4C 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x00000000004405A0, 16 bytes long.
 Data: < LD             > 88 4C 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000000000043EB30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{316} normal block at 0x0000000000440F00, 16 bytes long.
 Data: <`LD             > 60 4C 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x0000000000444C60, 992 bytes long.
 Data: <  D     0&#235;C     > 00 0F 44 00 00 00 00 00 30 EB 43 00 00 00 00 00 
{151} normal block at 0x000000000043E0B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{150} normal block at 0x0000000000440BE0, 16 bytes long.
 Data: <&#160;!D             > A0 21 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{149} normal block at 0x00000000004421A0, 40 bytes long.
 Data: <&#224; D     &#176;&#224;C     > E0 0B 44 00 00 00 00 00 B0 E0 43 00 00 00 00 00 
{128} normal block at 0x0000000000440C80, 16 bytes long.
 Data: <&#128;&#234;<&#247;&#246;           > 80 EA 3C F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{127} normal block at 0x0000000000440AF0, 16 bytes long.
 Data: <@&#233;<&#247;&#246;           > 40 E9 3C F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{126} normal block at 0x00000000004403C0, 16 bytes long.
 Data: <&#248;W9&#247;&#246;           > F8 57 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{125} normal block at 0x0000000000441090, 16 bytes long.
 Data: <&#216;W9&#247;&#246;           > D8 57 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{124} normal block at 0x0000000000440B40, 16 bytes long.
 Data: <P 9&#247;&#246;           > 50 04 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{123} normal block at 0x0000000000440410, 16 bytes long.
 Data: <0 9&#247;&#246;           > 30 04 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{122} normal block at 0x0000000000440500, 16 bytes long.
 Data: <&#224; 9&#247;&#246;           > E0 02 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{121} normal block at 0x00000000004407D0, 16 bytes long.
 Data: <  9&#247;&#246;           > 10 04 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{120} normal block at 0x0000000000440320, 16 bytes long.
 Data: <p 9&#247;&#246;           > 70 04 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{119} normal block at 0x00000000004410E0, 16 bytes long.
 Data: < &#192;7&#247;&#246;           > 18 C0 37 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra