Task 38583721

Name PFKFB3_A02_A14_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND8217_0
Workunit 31547787
Created 14 Dec 2025, 14:26:57 UTC
Sent 14 Dec 2025, 14:27:02 UTC
Report deadline 19 Dec 2025, 14:27:02 UTC
Received 17 Dec 2025, 19:57:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629688
Run time 11 hours 34 min 42 sec
CPU time 11 hours 33 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,121.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 778.51 MB
Peak swap size 9.85 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:28:12 (26300): wrapper (7.9.26016): starting
15:28:12 (26300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14_equil.pdb
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14_mdlambda.pdb
QB_A02_A14_min.pdb
QB_A02_A14_npt.pdb
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
QB_A02_A14_therm.pdb
run.bat
run.sh
15:28:13 (26300): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:28:13 (26300): 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\19\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\19\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
03:02:19 (26300): C:/Windows/system32/cmd.exe exited; CPU time 41630.250000
03:02:19 (26300): 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: 710579349 bytes.
Dumping objects ->
{3835513} normal block at 0x0000020D7056ECF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x0000020D7056EB30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x0000020D6E8364E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x0000020D6E836470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x0000020D6E836550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x0000020D705B8B90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000020D705CFE20, 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) : {3835424} normal block at 0x0000020D6E82CBF0, 8 bytes long.
 Data: <  &#195;n    > 00 00 C3 6E 0D 02 00 00 
{3834681} normal block at 0x0000020D705CF5E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000020D6E82D780, 8 bytes long.
 Data: <&#240;Zdp    > F0 5A 64 70 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020D6E820FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020D6E81C170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000020D6E836DC0, 16 bytes long.
 Data: < {&#131;n            > 08 7B 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020D6E836F50, 16 bytes long.
 Data: <&#224;z&#131;n            > E0 7A 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020D6E8307A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000020D6E837630, 16 bytes long.
 Data: <&#184;z&#131;n            > B8 7A 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020D6E8374A0, 16 bytes long.
 Data: < z&#131;n            > 90 7A 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020D6E836AF0, 16 bytes long.
 Data: <hz&#131;n            > 68 7A 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020D6E836E10, 16 bytes long.
 Data: <@z&#131;n            > 40 7A 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D6E836080, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000020D6E8371D0, 16 bytes long.
 Data: < &#238; n            > 88 EE 81 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020D6E830B60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000020D6E836A00, 16 bytes long.
 Data: <`&#238; n            > 60 EE 81 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020D6E837400, 16 bytes long.
 Data: <8&#238; n            > 38 EE 81 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020D6E8373B0, 16 bytes long.
 Data: < &#238; n            > 10 EE 81 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020D6E836D20, 16 bytes long.
 Data: <&#232;&#237; n            > E8 ED 81 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020D6E837130, 16 bytes long.
 Data: <&#192;&#237; n            > C0 ED 81 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020D6E837360, 16 bytes long.
 Data: < &#237; n            > 98 ED 81 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020D6E830200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000020D6E8369B0, 16 bytes long.
 Data: <p&#237; n            > 70 ED 81 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020D6E81ED70, 320 bytes long.
 Data: <&#176;i&#131;n      &#131;n    > B0 69 83 6E 0D 02 00 00 00 02 83 6E 0D 02 00 00 
{275} normal block at 0x0000020D6E837090, 16 bytes long.
 Data: < z&#131;n            > 20 7A 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020D6E837770, 16 bytes long.
 Data: <&#248;y&#131;n            > F8 79 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D6E830560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000020D6E8375E0, 16 bytes long.
 Data: <&#208;y&#131;n            > D0 79 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020D6E830AA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000020D6E8370E0, 16 bytes long.
 Data: < y&#131;n            > 18 79 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020D6E836FF0, 16 bytes long.
 Data: <&#240;x&#131;n            > F0 78 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020D6E836FA0, 16 bytes long.
 Data: <&#200;x&#131;n            > C8 78 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020D6E837040, 16 bytes long.
 Data: <&#160;x&#131;n            > A0 78 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020D6E837590, 16 bytes long.
 Data: <xx&#131;n            > 78 78 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020D6E837450, 16 bytes long.
 Data: <Px&#131;n            > 50 78 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020D6E836960, 16 bytes long.
 Data: <&#240;`&#131;n            > F0 60 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020D6E8360F0, 40 bytes long.
 Data: <`i&#131;n     &#139;[p    > 60 69 83 6E 0D 02 00 00 90 8B 5B 70 0D 02 00 00 
{261} normal block at 0x0000020D6E8372C0, 16 bytes long.
 Data: <0x&#131;n            > 30 78 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020D6E836910, 16 bytes long.
 Data: < x&#131;n            > 08 78 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020D6E830BC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000020D6E836AA0, 16 bytes long.
 Data: <&#224;w&#131;n            > E0 77 83 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020D6E8377E0, 992 bytes long.
 Data: <&#160;j&#131;n    &#192; &#131;n    > A0 6A 83 6E 0D 02 00 00 C0 0B 83 6E 0D 02 00 00 
{93} normal block at 0x0000020D6E830B00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000020D6E82D640, 16 bytes long.
 Data: <`&#247; n            > 60 F7 81 6E 0D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020D6E81F760, 40 bytes long.
 Data: <@&#214;&#130;n      &#131;n    > 40 D6 82 6E 0D 02 00 00 00 0B 83 6E 0D 02 00 00 
{70} normal block at 0x0000020D6E82D460, 16 bytes long.
 Data: < &#234;&#224; &#247;           > 80 EA E0 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020D6E82D320, 16 bytes long.
 Data: <@&#233;&#224; &#247;           > 40 E9 E0 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020D6E82D550, 16 bytes long.
 Data: <&#248;W&#221; &#247;           > F8 57 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020D6E82CB50, 16 bytes long.
 Data: <&#216;W&#221; &#247;           > D8 57 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020D6E82D5F0, 16 bytes long.
 Data: <P &#221; &#247;           > 50 04 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020D6E82CBA0, 16 bytes long.
 Data: <0 &#221; &#247;           > 30 04 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020D6E82C920, 16 bytes long.
 Data: <&#224; &#221; &#247;           > E0 02 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020D6E82D000, 16 bytes long.
 Data: <  &#221; &#247;           > 10 04 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020D6E82D500, 16 bytes long.
 Data: <p &#221; &#247;           > 70 04 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020D6E82CF10, 16 bytes long.
 Data: < &#192;&#219; &#247;           > 18 C0 DB 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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