Task 38583445

Name PFKFB3_A12_A14_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND9815_0
Workunit 31547578
Created 14 Dec 2025, 5:25:45 UTC
Sent 14 Dec 2025, 5:25:51 UTC
Report deadline 19 Dec 2025, 5:25:51 UTC
Received 14 Dec 2025, 10:36:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 585156
Run time 4 hours 46 min 49 sec
CPU time 4 hours 46 min 49 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 789.39 MB
Peak swap size 7.10 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:44:02 (15316): wrapper (7.9.26016): starting
06:44:02 (15316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A14_0.pdb
QB_A12_A14_0.xml
QB_A12_A14_equil.pdb
QB_A12_A14.inpcrd
QB_A12_A14_input.yaml
QB_A12_A14_mdlambda.pdb
QB_A12_A14_min.pdb
QB_A12_A14_npt.pdb
QB_A12_A14.pdb
QB_A12_A14.prmtop
QB_A12_A14_sys.xml
QB_A12_A14_therm.pdb
run.bat
run.sh
06:44:05 (15316): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:44:05 (15316): 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
11:26:36 (15316): C:/Windows/system32/cmd.exe exited; CPU time 17209.421875
11:26:36 (15316): 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: 367392052 bytes.
Dumping objects ->
{3835239} normal block at 0x000001D4970890C0, 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 0x000001D497088B80, 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 0x000001D497088F70, 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 0x000001D497089130, 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 0x000001D49548D8E0, 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 0x000001D4970FEF40, 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 0x000001D497080570, 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 0x000001D495487930, 8 bytes long.
 Data: <  &#239;&#150;&#212;   > 00 00 EF 96 D4 01 00 00 
{3834544} normal block at 0x000001D497080ED0, 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 0x000001D4954870C0, 8 bytes long.
 Data: <&#176;z &#151;&#212;   > B0 7A 08 97 D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D495493FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D495476110, 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 0x000001D495495230, 16 bytes long.
 Data: <&#184;`I&#149;&#212;           > B8 60 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D4954955F0, 16 bytes long.
 Data: < `I&#149;&#212;           > 90 60 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D49548C020, 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 0x000001D495495AF0, 16 bytes long.
 Data: <h`I&#149;&#212;           > 68 60 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D495495370, 16 bytes long.
 Data: <@`I&#149;&#212;           > 40 60 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D4954953C0, 16 bytes long.
 Data: < `I&#149;&#212;           > 18 60 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D4954951E0, 16 bytes long.
 Data: <&#240;_I&#149;&#212;           > F0 5F 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D49548DA30, 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 0x000001D495495000, 16 bytes long.
 Data: <&#168;`G&#149;&#212;           > A8 60 47 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D49548BD80, 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 0x000001D4954956E0, 16 bytes long.
 Data: < `G&#149;&#212;           > 80 60 47 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D495494FB0, 16 bytes long.
 Data: <X`G&#149;&#212;           > 58 60 47 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D495495550, 16 bytes long.
 Data: <0`G&#149;&#212;           > 30 60 47 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D495495140, 16 bytes long.
 Data: < `G&#149;&#212;           > 08 60 47 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D495495A00, 16 bytes long.
 Data: <&#224;_G&#149;&#212;           > E0 5F 47 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D495494DD0, 16 bytes long.
 Data: <&#184;_G&#149;&#212;           > B8 5F 47 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D49548C200, 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 0x000001D495495190, 16 bytes long.
 Data: < _G&#149;&#212;           > 90 5F 47 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D495475F90, 320 bytes long.
 Data: < QI&#149;&#212;    &#194;H&#149;&#212;   > 90 51 49 95 D4 01 00 00 00 C2 48 95 D4 01 00 00 
{276} normal block at 0x000001D495495960, 16 bytes long.
 Data: <&#208;_I&#149;&#212;           > D0 5F 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D495495D20, 16 bytes long.
 Data: <&#168;_I&#149;&#212;           > A8 5F 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D49548C260, 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 0x000001D4954958C0, 16 bytes long.
 Data: < _I&#149;&#212;           > 80 5F 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D49548C800, 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 0x000001D495494F60, 16 bytes long.
 Data: <&#200;^I&#149;&#212;           > C8 5E 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D495495870, 16 bytes long.
 Data: <&#160;^I&#149;&#212;           > A0 5E 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D495495690, 16 bytes long.
 Data: <x^I&#149;&#212;           > 78 5E 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D495495A50, 16 bytes long.
 Data: <P^I&#149;&#212;           > 50 5E 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D495494F10, 16 bytes long.
 Data: <(^I&#149;&#212;           > 28 5E 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D4954957D0, 16 bytes long.
 Data: < ^I&#149;&#212;           > 00 5E 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D4954950A0, 16 bytes long.
 Data: < &#215;H&#149;&#212;           > 90 D7 48 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D49548D790, 40 bytes long.
 Data: <&#160;PI&#149;&#212;   @&#239; &#151;&#212;   > A0 50 49 95 D4 01 00 00 40 EF 0F 97 D4 01 00 00 
{262} normal block at 0x000001D495494EC0, 16 bytes long.
 Data: <&#224;]I&#149;&#212;           > E0 5D 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D495494E70, 16 bytes long.
 Data: <&#184;]I&#149;&#212;           > B8 5D 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D49548BEA0, 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 0x000001D495495B90, 16 bytes long.
 Data: < ]I&#149;&#212;           > 90 5D 49 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D495495D90, 992 bytes long.
 Data: < [I&#149;&#212;   &#160;&#190;H&#149;&#212;   > 90 5B 49 95 D4 01 00 00 A0 BE 48 95 D4 01 00 00 
{94} normal block at 0x000001D49548BD20, 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 0x000001D495487890, 16 bytes long.
 Data: < &#219;H&#149;&#212;           > 10 DB 48 95 D4 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D49548DB10, 40 bytes long.
 Data: < xH&#149;&#212;    &#189;H&#149;&#212;   > 90 78 48 95 D4 01 00 00 20 BD 48 95 D4 01 00 00 
{71} normal block at 0x000001D495487070, 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 0x000001D495487750, 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 0x000001D4954876B0, 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 0x000001D495487480, 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 0x000001D495487200, 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 0x000001D495486DA0, 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 0x000001D495487020, 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 0x000001D495487570, 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 0x000001D495487110, 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 0x000001D495486EE0, 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>
]]>


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