Task 38581217

Name PFKFB3_A27_A21_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND3346_0
Workunit 31545743
Created 12 Dec 2025, 10:39:23 UTC
Sent 12 Dec 2025, 10:39:27 UTC
Report deadline 17 Dec 2025, 10:39:27 UTC
Received 12 Dec 2025, 19:43:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632103
Run time 9 hours 3 min 54 sec
CPU time 9 hours 10 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,120.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 775.39 MB
Peak swap size 9.98 GB
Peak disk usage 3.63 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:40:19 (9708): wrapper (7.9.26016): starting
11:40:19 (9708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A21_0.pdb
QB_A27_A21_0.xml
QB_A27_A21_equil.pdb
QB_A27_A21.inpcrd
QB_A27_A21_input.yaml
QB_A27_A21_mdlambda.pdb
QB_A27_A21_min.pdb
QB_A27_A21_npt.pdb
QB_A27_A21.pdb
QB_A27_A21.prmtop
QB_A27_A21_sys.xml
QB_A27_A21_therm.pdb
run.bat
run.sh
11:40:21 (9708): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:40:21 (9708): 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\1\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\1\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
20:37:44 (9708): C:/Windows/system32/cmd.exe exited; CPU time 33039.109375
20:37:44 (9708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 354026517 bytes.
Dumping objects ->
{3835364} normal block at 0x000001BC9CF20B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000001BC9CF214F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x000001BC9CF20A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x000001BC9CF21020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001BC9CF211E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x000001BC9CFCB640, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001BC9D0722E0, 180 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) : {3835275} normal block at 0x000001BC9B396550, 8 bytes long.
 Data: <  &#220;&#156;&#188;   > 00 00 DC 9C BC 01 00 00 
{3834622} normal block at 0x000001BC9D071C50, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x000001BC9B396500, 8 bytes long.
 Data: <@:  &#188;   > 40 3A 07 9D BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001BC9B3A1710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001BC9B3977E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000001BC9B3A33D0, 16 bytes long.
 Data: <8::&#155;&#188;           > 38 3A 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001BC9B3A2750, 16 bytes long.
 Data: < ::&#155;&#188;           > 10 3A 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001BC9B39CEF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000001BC9B3A3380, 16 bytes long.
 Data: <&#232;9:&#155;&#188;           > E8 39 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BC9B3A3330, 16 bytes long.
 Data: <&#192;9:&#155;&#188;           > C0 39 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BC9B3A3100, 16 bytes long.
 Data: < 9:&#155;&#188;           > 98 39 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BC9B3A3010, 16 bytes long.
 Data: <p9:&#155;&#188;           > 70 39 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BC9B39B500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000001BC9B3A3600, 16 bytes long.
 Data: <&#184;&#189;8&#155;&#188;           > B8 BD 38 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BC9B39D070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000001BC9B3A2DE0, 16 bytes long.
 Data: < &#189;8&#155;&#188;           > 90 BD 38 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BC9B3A35B0, 16 bytes long.
 Data: <h&#189;8&#155;&#188;           > 68 BD 38 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BC9B3A3290, 16 bytes long.
 Data: <@&#189;8&#155;&#188;           > 40 BD 38 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BC9B3A2CF0, 16 bytes long.
 Data: < &#189;8&#155;&#188;           > 18 BD 38 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BC9B3A2CA0, 16 bytes long.
 Data: <&#240;&#188;8&#155;&#188;           > F0 BC 38 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BC9B3A36A0, 16 bytes long.
 Data: <&#200;&#188;8&#155;&#188;           > C8 BC 38 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BC9B39D6D0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{286} normal block at 0x000001BC9B3A2A70, 16 bytes long.
 Data: <&#160;&#188;8&#155;&#188;           > A0 BC 38 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BC9B38BCA0, 320 bytes long.
 Data: <p*:&#155;&#188;   &#208;&#214;9&#155;&#188;   > 70 2A 3A 9B BC 01 00 00 D0 D6 39 9B BC 01 00 00 
{284} normal block at 0x000001BC9B3A2A20, 16 bytes long.
 Data: <P9:&#155;&#188;           > 50 39 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BC9B3A2C00, 16 bytes long.
 Data: <(9:&#155;&#188;           > 28 39 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BC9B39CDD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000001BC9B3A31A0, 16 bytes long.
 Data: < 9:&#155;&#188;           > 00 39 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BC9B39D610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000001BC9B3A34C0, 16 bytes long.
 Data: <H8:&#155;&#188;           > 48 38 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BC9B3A3240, 16 bytes long.
 Data: < 8:&#155;&#188;           > 20 38 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BC9B3A30B0, 16 bytes long.
 Data: <&#248;7:&#155;&#188;           > F8 37 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BC9B3A2BB0, 16 bytes long.
 Data: <&#208;7:&#155;&#188;           > D0 37 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BC9B3A3420, 16 bytes long.
 Data: <&#168;7:&#155;&#188;           > A8 37 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BC9B3A2C50, 16 bytes long.
 Data: < 7:&#155;&#188;           > 80 37 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BC9B3A2AC0, 16 bytes long.
 Data: < &#188;9&#155;&#188;           > 00 BC 39 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BC9B39BC00, 40 bytes long.
 Data: <&#192;*:&#155;&#188;   @&#182;&#252;&#156;&#188;   > C0 2A 3A 9B BC 01 00 00 40 B6 FC 9C BC 01 00 00 
{270} normal block at 0x000001BC9B3A2B60, 16 bytes long.
 Data: <`7:&#155;&#188;           > 60 37 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BC9B3A3060, 16 bytes long.
 Data: <87:&#155;&#188;           > 38 37 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BC9B39D250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000001BC9B3A2ED0, 16 bytes long.
 Data: < 7:&#155;&#188;           > 10 37 3A 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BC9B3A3710, 992 bytes long.
 Data: <&#208;.:&#155;&#188;   P&#210;9&#155;&#188;   > D0 2E 3A 9B BC 01 00 00 50 D2 39 9B BC 01 00 00 
{102} normal block at 0x000001BC9B39D730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000001BC9B3965F0, 16 bytes long.
 Data: < &#187;9&#155;&#188;           > 20 BB 39 9B BC 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001BC9B39BB20, 40 bytes long.
 Data: <&#240;e9&#155;&#188;   0&#215;9&#155;&#188;   > F0 65 39 9B BC 01 00 00 30 D7 39 9B BC 01 00 00 
{79} normal block at 0x000001BC9B3967D0, 16 bytes long.
 Data: < &#234; &#165;&#246;           > 80 EA 1F A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001BC9B396F50, 16 bytes long.
 Data: <@&#233; &#165;&#246;           > 40 E9 1F A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001BC9B396780, 16 bytes long.
 Data: <&#248;W &#165;&#246;           > F8 57 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001BC9B396DC0, 16 bytes long.
 Data: <&#216;W &#165;&#246;           > D8 57 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001BC9B396F00, 16 bytes long.
 Data: <P  &#165;&#246;           > 50 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001BC9B396320, 16 bytes long.
 Data: <0  &#165;&#246;           > 30 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001BC9B396D70, 16 bytes long.
 Data: <&#224;  &#165;&#246;           > E0 02 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BC9B396CD0, 16 bytes long.
 Data: <   &#165;&#246;           > 10 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BC9B397090, 16 bytes long.
 Data: <p  &#165;&#246;           > 70 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BC9B3965A0, 16 bytes long.
 Data: < &#192; &#165;&#246;           > 18 C0 1A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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