Task 38581259

Name PFKFB3_A33_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7160_0
Workunit 31545785
Created 12 Dec 2025, 10:41:13 UTC
Sent 12 Dec 2025, 10:41:16 UTC
Report deadline 17 Dec 2025, 10:41:16 UTC
Received 14 Dec 2025, 2:23:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628087
Run time 8 hours 22 min 27 sec
CPU time 8 hours 22 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,810.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 816.04 MB
Peak swap size 13.04 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
01:17:50 (21232): wrapper (7.9.26016): starting
01:17:50 (21232): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A37_0.pdb
QB_A33_A37_0.xml
QB_A33_A37_equil.pdb
QB_A33_A37.inpcrd
QB_A33_A37_input.yaml
QB_A33_A37_mdlambda.pdb
QB_A33_A37_min.pdb
QB_A33_A37_npt.pdb
QB_A33_A37.pdb
QB_A33_A37.prmtop
QB_A33_A37_sys.xml
QB_A33_A37_therm.pdb
run.bat
run.sh
01:17:53 (21232): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:17:53 (21232): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#178;&#187;&#202;&#199;&#196;&#218;&#178;&#191;&#187;&#242;&#205;&#226;&#178;&#191;&#195;&#252;&#193;&#238;&#163;&#172;&#210;&#178;&#178;&#187;&#202;&#199;&#191;&#201;&#212;&#203;&#208;&#208;&#181;&#196;&#179;&#204;&#208;&#242;
&#187;&#242;&#197;&#250;&#180;&#166;&#192;&#237;&#206;&#196;&#188;&#254;&#161;&#163;
  WARNING: The script pyaml.exe is installed in 'D:\BOINCproject\slots\14\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 'D:\BOINCproject\slots\14\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
09:38:24 (21232): C:/Windows/system32/cmd.exe exited; CPU time 30147.531250
09:38:24 (21232): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 709571715 bytes.
Dumping objects ->
{3835676} normal block at 0x0000020567247BF0, 48 bytes long.
 Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3835665} normal block at 0x0000020569373E90, 32 bytes long.
 Data: <HOME=D:\BOINCpro> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3835654} normal block at 0x0000020569373590, 32 bytes long.
 Data: <TMP=D:\BOINCproj> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 6A 
{3835643} normal block at 0x00000205693737D0, 32 bytes long.
 Data: <TEMP=D:\BOINCpro> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3835632} normal block at 0x0000020569373B30, 32 bytes long.
 Data: <TMPDIR=D:\BOINCp> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 70 
{3835601} normal block at 0x0000020567247B80, 48 bytes long.
 Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
..\api\boinc_api.cpp(309) : {3835588} normal block at 0x000002056723F1B0, 8 bytes long.
 Data: <   g    > 00 00 20 67 05 02 00 00 
{3834097} normal block at 0x000002056723FC50, 8 bytes long.
 Data: <  1g    > C0 EA 31 67 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x0000020567233040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002056722F910, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x0000020567248DC0, 16 bytes long.
 Data: <  $g            > A8 91 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000020567248D20, 16 bytes long.
 Data: <  $g            > 80 91 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000020567241B10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x0000020567248CD0, 16 bytes long.
 Data: <X $g            > 58 91 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020567248C80, 16 bytes long.
 Data: <0 $g            > 30 91 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020567248C30, 16 bytes long.
 Data: <  $g            > 08 91 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020567248B40, 16 bytes long.
 Data: <  $g            > E0 90 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000205672479C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x00000205672486E0, 16 bytes long.
 Data: <8 #g            > 38 10 23 67 05 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020567241AB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x00000205672485A0, 16 bytes long.
 Data: <  #g            > 10 10 23 67 05 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020567248690, 16 bytes long.
 Data: <  #g            > E8 0F 23 67 05 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020567248320, 16 bytes long.
 Data: <  #g            > C0 0F 23 67 05 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020567248000, 16 bytes long.
 Data: <  #g            > 98 0F 23 67 05 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020567248820, 16 bytes long.
 Data: <p #g            > 70 0F 23 67 05 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020567248AA0, 16 bytes long.
 Data: <H #g            > 48 0F 23 67 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000205672415D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x0000020567248640, 16 bytes long.
 Data: <  #g            > 20 0F 23 67 05 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020567230F20, 320 bytes long.
 Data: <@ $g      $g    > 40 86 24 67 05 02 00 00 D0 15 24 67 05 02 00 00 
{286} normal block at 0x0000020567248AF0, 16 bytes long.
 Data: <  $g            > C0 90 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000205672489B0, 16 bytes long.
 Data: <  $g            > 98 90 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020567242170, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x0000020567248A50, 16 bytes long.
 Data: <p $g            > 70 90 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020567242350, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x0000020567248190, 16 bytes long.
 Data: <  $g            > B8 8F 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000205672484B0, 16 bytes long.
 Data: <  $g            > 90 8F 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020567248A00, 16 bytes long.
 Data: <h $g            > 68 8F 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020567248D70, 16 bytes long.
 Data: <@ $g            > 40 8F 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020567248460, 16 bytes long.
 Data: <  $g            > 18 8F 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020567248960, 16 bytes long.
 Data: <  $g            > F0 8E 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000205672483C0, 16 bytes long.
 Data: < x$g            > 00 78 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020567247800, 40 bytes long.
 Data: <  $g     {$g    > C0 83 24 67 05 02 00 00 80 7B 24 67 05 02 00 00 
{272} normal block at 0x0000020567247EC0, 16 bytes long.
 Data: <  $g            > D0 8E 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000205672482D0, 16 bytes long.
 Data: <  $g            > A8 8E 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020567241CF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x0000020567248280, 16 bytes long.
 Data: <  $g            > 80 8E 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020567248E80, 992 bytes long.
 Data: <  $g      $g    > 80 82 24 67 05 02 00 00 F0 1C 24 67 05 02 00 00 
{104} normal block at 0x0000020567241FF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x000002056723F160, 16 bytes long.
 Data: < x$g            > E0 78 24 67 05 02 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x00000205672478E0, 40 bytes long.
 Data: <` #g      $g    > 60 F1 23 67 05 02 00 00 F0 1F 24 67 05 02 00 00 
{79} normal block at 0x000002056723F700, 16 bytes long.
 Data: <   	            > 80 EA 8D 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002056723F6B0, 16 bytes long.
 Data: <@  	            > 40 E9 8D 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002056723F3E0, 16 bytes long.
 Data: < W 	            > F8 57 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002056723FC00, 16 bytes long.
 Data: < W 	            > D8 57 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002056723F9D0, 16 bytes long.
 Data: <P  	            > 50 04 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002056723F7A0, 16 bytes long.
 Data: <0  	            > 30 04 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020567240060, 16 bytes long.
 Data: <   	            > E0 02 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002056723FF70, 16 bytes long.
 Data: <   	            > 10 04 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002056723FF20, 16 bytes long.
 Data: <p  	            > 70 04 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002056723F980, 16 bytes long.
 Data: <   	            > 18 C0 88 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra