Task 38582236

Name PFKFB3_A22_A09_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5888_0
Workunit 31546578
Created 13 Dec 2025, 0:00:11 UTC
Sent 13 Dec 2025, 0:00:19 UTC
Report deadline 18 Dec 2025, 0:00:19 UTC
Received 17 Dec 2025, 20:22:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616674
Run time 2 days 21 hours 0 min 59 sec
CPU time 2 days 20 hours 51 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,826.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.03 MB
Peak swap size 5.32 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:02:36 (294464): wrapper (7.9.26016): starting
01:02:36 (294464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A09_0.pdb
QB_A22_A09_0.xml
QB_A22_A09_equil.pdb
QB_A22_A09.inpcrd
QB_A22_A09_input.yaml
QB_A22_A09_mdlambda.pdb
QB_A22_A09_min.pdb
QB_A22_A09_npt.pdb
QB_A22_A09.pdb
QB_A22_A09.prmtop
QB_A22_A09_sys.xml
QB_A22_A09_therm.pdb
run.bat
run.sh
01:02:46 (294464): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:02:46 (294464): 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
22:05:25 (294464): C:/Windows/system32/cmd.exe exited; CPU time 247905.906250
22:05:25 (294464): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 3881213565 bytes.
Dumping objects ->
{3835223} normal block at 0x000001B4A528CB90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001B4A528C5E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001B4A528D0D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x000001B4A528CDC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001B4A52347F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x000001B4A6EE6410, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835135} normal block at 0x000001B4A522D6F0, 8 bytes long.
 Data: <  o&#165;&#180;   > 00 00 6F A5 B4 01 00 00 
{3833961} normal block at 0x000001B4A522D9C0, 8 bytes long.
 Data: <&#192;J&#247;&#166;&#180;   > C0 4A F7 A6 B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B4A5220980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B4A5222370, 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 0x000001B4A5235B10, 16 bytes long.
 Data: <xf#&#165;&#180;           > 78 66 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B4A5235610, 16 bytes long.
 Data: <Pf#&#165;&#180;           > 50 66 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B4A5230FE0, 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 0x000001B4A5235AC0, 16 bytes long.
 Data: <(f#&#165;&#180;           > 28 66 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B4A5235520, 16 bytes long.
 Data: < f#&#165;&#180;           > 00 66 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B4A5235DE0, 16 bytes long.
 Data: <&#216;e#&#165;&#180;           > D8 65 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B4A5235E80, 16 bytes long.
 Data: <&#176;e#&#165;&#180;           > B0 65 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B4A5234860, 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 0x000001B4A5235C00, 16 bytes long.
 Data: <&#168;&#236;!&#165;&#180;           > A8 EC 21 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B4A5230F80, 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 0x000001B4A5235D40, 16 bytes long.
 Data: < &#236;!&#165;&#180;           > 80 EC 21 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B4A5235890, 16 bytes long.
 Data: <X&#236;!&#165;&#180;           > 58 EC 21 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B4A52356B0, 16 bytes long.
 Data: <0&#236;!&#165;&#180;           > 30 EC 21 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B4A5235570, 16 bytes long.
 Data: < &#236;!&#165;&#180;           > 08 EC 21 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B4A5236100, 16 bytes long.
 Data: <&#224;&#235;!&#165;&#180;           > E0 EB 21 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B4A5235840, 16 bytes long.
 Data: <&#184;&#235;!&#165;&#180;           > B8 EB 21 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B4A5231100, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000001B4A5235A20, 16 bytes long.
 Data: < &#235;!&#165;&#180;           > 90 EB 21 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B4A521EB90, 320 bytes long.
 Data: < Z#&#165;&#180;     #&#165;&#180;   > 20 5A 23 A5 B4 01 00 00 00 11 23 A5 B4 01 00 00 
{276} normal block at 0x000001B4A52360B0, 16 bytes long.
 Data: < e#&#165;&#180;           > 90 65 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B4A5235C50, 16 bytes long.
 Data: <he#&#165;&#180;           > 68 65 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B4A52308C0, 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 0x000001B4A5236060, 16 bytes long.
 Data: <@e#&#165;&#180;           > 40 65 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B4A52309E0, 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 0x000001B4A52353E0, 16 bytes long.
 Data: < d#&#165;&#180;           > 88 64 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B4A52354D0, 16 bytes long.
 Data: <`d#&#165;&#180;           > 60 64 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B4A5236010, 16 bytes long.
 Data: <8d#&#165;&#180;           > 38 64 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B4A52355C0, 16 bytes long.
 Data: < d#&#165;&#180;           > 10 64 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B4A5235390, 16 bytes long.
 Data: <&#232;c#&#165;&#180;           > E8 63 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B4A5235A70, 16 bytes long.
 Data: <&#192;c#&#165;&#180;           > C0 63 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B4A52362E0, 16 bytes long.
 Data: <pK#&#165;&#180;           > 70 4B 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B4A5234B70, 40 bytes long.
 Data: <&#224;b#&#165;&#180;    d&#238;&#166;&#180;   > E0 62 23 A5 B4 01 00 00 10 64 EE A6 B4 01 00 00 
{262} normal block at 0x000001B4A5236290, 16 bytes long.
 Data: <&#160;c#&#165;&#180;           > A0 63 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B4A5235FC0, 16 bytes long.
 Data: <xc#&#165;&#180;           > 78 63 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B4A5231580, 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 0x000001B4A5235480, 16 bytes long.
 Data: <Pc#&#165;&#180;           > 50 63 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B4A5236350, 992 bytes long.
 Data: < T#&#165;&#180;     #&#165;&#180;   > 80 54 23 A5 B4 01 00 00 80 15 23 A5 B4 01 00 00 
{94} normal block at 0x000001B4A5230D40, 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 0x000001B4A522D150, 16 bytes long.
 Data: < J#&#165;&#180;           > 20 4A 23 A5 B4 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001B4A5234A20, 40 bytes long.
 Data: <P&#209;"&#165;&#180;   @ #&#165;&#180;   > 50 D1 22 A5 B4 01 00 00 40 0D 23 A5 B4 01 00 00 
{71} normal block at 0x000001B4A522D510, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 05 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B4A522D790, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 05 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B4A522DB00, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B4A522D1F0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B4A522D100, 16 bytes long.
 Data: <P   &#246;           > 50 04 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B4A522D060, 16 bytes long.
 Data: <0   &#246;           > 30 04 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B4A522DAB0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B4A522D290, 16 bytes long.
 Data: <    &#246;           > 10 04 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B4A522D650, 16 bytes long.
 Data: <p   &#246;           > 70 04 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B4A522D4C0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 00 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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