Task 38582727

Name PFKFB3_A03_A38_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND2850_0
Workunit 31546993
Created 13 Dec 2025, 10:31:39 UTC
Sent 13 Dec 2025, 10:31:46 UTC
Report deadline 18 Dec 2025, 10:31:46 UTC
Received 13 Dec 2025, 17:24:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 585156
Run time 6 hours 39 min 19 sec
CPU time 6 hours 39 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 43,947.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 799.91 MB
Peak swap size 7.12 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:36:31 (22376): wrapper (7.9.26016): starting
11:36:31 (22376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A38_0.pdb
QB_A03_A38_0.xml
QB_A03_A38_equil.pdb
QB_A03_A38.inpcrd
QB_A03_A38_input.yaml
QB_A03_A38_mdlambda.pdb
QB_A03_A38_min.pdb
QB_A03_A38_npt.pdb
QB_A03_A38.pdb
QB_A03_A38.prmtop
QB_A03_A38_sys.xml
QB_A03_A38_therm.pdb
run.bat
run.sh
11:36:35 (22376): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:36:35 (22376): 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\5\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\5\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
18:13:39 (22376): C:/Windows/system32/cmd.exe exited; CPU time 23959.843750
18:13:39 (22376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 491918896 bytes.
Dumping objects ->
{3835239} normal block at 0x00000193BDB69590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x00000193BDB68A30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x00000193BDB68C60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835206} normal block at 0x00000193BDB68870, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x00000193BC00DB80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835164} normal block at 0x00000193BDBDE4C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x00000193BDB609D0, 85 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) : {3835150} normal block at 0x00000193BC007700, 8 bytes long.
 Data: <  &#251;&#187;&#147;   > 00 00 FB BB 93 01 00 00 
{3834544} normal block at 0x00000193BDB60250, 85 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 0x00000193BC007840, 8 bytes long.
 Data: <&#176;z&#182;&#189;&#147;   > B0 7A B6 BD 93 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000193BC013FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000193BBFF6110, 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 0x00000193BC015B40, 16 bytes long.
 Data: <&#184;` &#188;&#147;           > B8 60 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000193BC0157D0, 16 bytes long.
 Data: < ` &#188;&#147;           > 90 60 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000193BC00BC60, 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 0x00000193BC015780, 16 bytes long.
 Data: <h` &#188;&#147;           > 68 60 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000193BC015050, 16 bytes long.
 Data: <@` &#188;&#147;           > 40 60 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000193BC0153C0, 16 bytes long.
 Data: < ` &#188;&#147;           > 18 60 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000193BC015500, 16 bytes long.
 Data: <&#240;_ &#188;&#147;           > F0 5F 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000193BC00DAA0, 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 0x00000193BC015320, 16 bytes long.
 Data: <&#168;`&#255;&#187;&#147;           > A8 60 FF BB 93 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000193BC00C5C0, 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 0x00000193BC015D20, 16 bytes long.
 Data: < `&#255;&#187;&#147;           > 80 60 FF BB 93 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000193BC015AF0, 16 bytes long.
 Data: <X`&#255;&#187;&#147;           > 58 60 FF BB 93 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000193BC015A50, 16 bytes long.
 Data: <0`&#255;&#187;&#147;           > 30 60 FF BB 93 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000193BC015CD0, 16 bytes long.
 Data: < `&#255;&#187;&#147;           > 08 60 FF BB 93 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000193BC0152D0, 16 bytes long.
 Data: <&#224;_&#255;&#187;&#147;           > E0 5F FF BB 93 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000193BC015BE0, 16 bytes long.
 Data: <&#184;_&#255;&#187;&#147;           > B8 5F FF BB 93 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000193BC00C140, 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 0x00000193BC0159B0, 16 bytes long.
 Data: < _&#255;&#187;&#147;           > 90 5F FF BB 93 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000193BBFF5F90, 320 bytes long.
 Data: <&#176;Y &#188;&#147;   @&#193; &#188;&#147;   > B0 59 01 BC 93 01 00 00 40 C1 00 BC 93 01 00 00 
{276} normal block at 0x00000193BC015000, 16 bytes long.
 Data: <&#208;_ &#188;&#147;           > D0 5F 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000193BC015280, 16 bytes long.
 Data: <&#168;_ &#188;&#147;           > A8 5F 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000193BC00C020, 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 0x00000193BC015870, 16 bytes long.
 Data: < _ &#188;&#147;           > 80 5F 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000193BC00BF60, 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 0x00000193BC015230, 16 bytes long.
 Data: <&#200;^ &#188;&#147;           > C8 5E 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000193BC015A00, 16 bytes long.
 Data: <&#160;^ &#188;&#147;           > A0 5E 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000193BC015190, 16 bytes long.
 Data: <x^ &#188;&#147;           > 78 5E 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000193BC015AA0, 16 bytes long.
 Data: <P^ &#188;&#147;           > 50 5E 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000193BC015960, 16 bytes long.
 Data: <(^ &#188;&#147;           > 28 5E 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000193BC015C80, 16 bytes long.
 Data: < ^ &#188;&#147;           > 00 5E 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000193BC015730, 16 bytes long.
 Data: <&#208;&#220; &#188;&#147;           > D0 DC 00 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000193BC00DCD0, 40 bytes long.
 Data: <0W &#188;&#147;   &#192;&#228;&#189;&#189;&#147;   > 30 57 01 BC 93 01 00 00 C0 E4 BD BD 93 01 00 00 
{262} normal block at 0x00000193BC015910, 16 bytes long.
 Data: <&#224;] &#188;&#147;           > E0 5D 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000193BC015140, 16 bytes long.
 Data: <&#184;] &#188;&#147;           > B8 5D 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000193BC00B900, 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 0x00000193BC015640, 16 bytes long.
 Data: < ] &#188;&#147;           > 90 5D 01 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000193BC015D90, 992 bytes long.
 Data: <@V &#188;&#147;    &#185; &#188;&#147;   > 40 56 01 BC 93 01 00 00 00 B9 00 BC 93 01 00 00 
{94} normal block at 0x00000193BC00C7A0, 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 0x00000193BC007340, 16 bytes long.
 Data: < &#215; &#188;&#147;           > 20 D7 00 BC 93 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000193BC00D720, 40 bytes long.
 Data: <@s &#188;&#147;   &#160;&#199; &#188;&#147;   > 40 73 00 BC 93 01 00 00 A0 C7 00 BC 93 01 00 00 
{71} normal block at 0x00000193BC0076B0, 16 bytes long.
 Data: < &#234;&#190;&#167;&#246;           > 80 EA BE A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000193BC0070C0, 16 bytes long.
 Data: <@&#233;&#190;&#167;&#246;           > 40 E9 BE A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000193BC0072A0, 16 bytes long.
 Data: <&#248;W&#187;&#167;&#246;           > F8 57 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000193BC007020, 16 bytes long.
 Data: <&#216;W&#187;&#167;&#246;           > D8 57 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000193BC006F80, 16 bytes long.
 Data: <P &#187;&#167;&#246;           > 50 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000193BC006F30, 16 bytes long.
 Data: <0 &#187;&#167;&#246;           > 30 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000193BC006D50, 16 bytes long.
 Data: <&#224; &#187;&#167;&#246;           > E0 02 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000193BC006E90, 16 bytes long.
 Data: <  &#187;&#167;&#246;           > 10 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000193BC007200, 16 bytes long.
 Data: <p &#187;&#167;&#246;           > 70 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000193BC007930, 16 bytes long.
 Data: < &#192;&#185;&#167;&#246;           > 18 C0 B9 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra