Task 38581138

Name PFKFB3_A18_A11_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND0972_0
Workunit 31545664
Created 12 Dec 2025, 10:35:52 UTC
Sent 12 Dec 2025, 10:35:55 UTC
Report deadline 17 Dec 2025, 10:35:55 UTC
Received 14 Dec 2025, 5:38:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641259
Run time 23 hours 33 min 55 sec
CPU time 23 hours 33 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,036.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 789.52 MB
Peak swap size 18.87 GB
Peak disk usage 3.63 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:13:46 (21132): wrapper (7.9.26016): starting
01:13:46 (21132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A11_0.pdb
QB_A18_A11_0.xml
QB_A18_A11_equil.pdb
QB_A18_A11.inpcrd
QB_A18_A11_input.yaml
QB_A18_A11_mdlambda.pdb
QB_A18_A11_min.pdb
QB_A18_A11_npt.pdb
QB_A18_A11.pdb
QB_A18_A11.prmtop
QB_A18_A11_sys.xml
QB_A18_A11_therm.pdb
run.bat
run.sh
01:13:50 (21132): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:13:50 (21132): 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\61\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\61\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
00:23:01 (21132): C:/Windows/system32/cmd.exe exited; CPU time 84835.625000
00:23:01 (21132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1559235893 bytes.
Dumping objects ->
{3835348} normal block at 0x00000000005D4550, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835337} normal block at 0x00000000005D3FA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x00000000005D45C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835315} normal block at 0x00000000005D3F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x00000000005D4240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835273} normal block at 0x0000000002715E60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000000000061F4E0, 141 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) : {3835259} normal block at 0x00000000005CD520, 8 bytes long.
 Data: <        > 00 00 8D 00 00 00 00 00 
{3834603} normal block at 0x000000000061D870, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000000005CD390, 8 bytes long.
 Data: <@Gw     > 40 47 77 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000000005C0F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000000005C17B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000000005D4CF0, 16 bytes long.
 Data: <&#248;a]             > F8 61 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000000005D4B10, 16 bytes long.
 Data: <&#208;a]             > D0 61 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000005D0D80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000000005D59C0, 16 bytes long.
 Data: <&#168;a]             > A8 61 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005D5790, 16 bytes long.
 Data: < a]             > 80 61 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005D5060, 16 bytes long.
 Data: <Xa]             > 58 61 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000000005D4D90, 16 bytes long.
 Data: <0a]             > 30 61 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000005B8BA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000000005D4CA0, 16 bytes long.
 Data: < &#241;[             > 88 F1 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000000005D1680, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000000005D5A10, 16 bytes long.
 Data: <`&#241;[             > 60 F1 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000005D53D0, 16 bytes long.
 Data: <8&#241;[             > 38 F1 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000005D4ED0, 16 bytes long.
 Data: < &#241;[             > 10 F1 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000000005D4E80, 16 bytes long.
 Data: <&#232;&#240;[             > E8 F0 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000005D4E30, 16 bytes long.
 Data: <&#192;&#240;[             > C0 F0 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000005D5380, 16 bytes long.
 Data: < &#240;[             > 98 F0 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005D1560, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{272} normal block at 0x00000000005D4D40, 16 bytes long.
 Data: <p&#240;[             > 70 F0 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000005BF070, 320 bytes long.
 Data: <@M]     ` ]     > 40 4D 5D 00 00 00 00 00 60 15 5D 00 00 00 00 00 
{270} normal block at 0x00000000005D50B0, 16 bytes long.
 Data: < a]             > 10 61 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000000005D5290, 16 bytes long.
 Data: <&#232;`]             > E8 60 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000005D0E40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000000005D5150, 16 bytes long.
 Data: <&#192;`]             > C0 60 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000005D1440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000000005D4C00, 16 bytes long.
 Data: < `]             > 08 60 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000005D51F0, 16 bytes long.
 Data: <&#224;_]             > E0 5F 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000005D4C50, 16 bytes long.
 Data: <&#184;_]             > B8 5F 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000005D5740, 16 bytes long.
 Data: < _]             > 90 5F 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000005D54C0, 16 bytes long.
 Data: <h_]             > 68 5F 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000005D5650, 16 bytes long.
 Data: <@_]             > 40 5F 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000005D5330, 16 bytes long.
 Data: < &#140;[             > 10 8C 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000005B8C10, 40 bytes long.
 Data: <0S]     `^q     > 30 53 5D 00 00 00 00 00 60 5E 71 02 00 00 00 00 
{256} normal block at 0x00000000005D52E0, 16 bytes long.
 Data: < _]             > 20 5F 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000000005D5920, 16 bytes long.
 Data: <&#248;^]             > F8 5E 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000005D1620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000000005D5600, 16 bytes long.
 Data: <&#208;^]             > D0 5E 5D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000000005D5ED0, 992 bytes long.
 Data: < V]       ]     > 00 56 5D 00 00 00 00 00 20 16 5D 00 00 00 00 00 
{88} normal block at 0x00000000005D17A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000000005CDED0, 16 bytes long.
 Data: <0&#197;[             > 30 C5 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000000005BC530, 40 bytes long.
 Data: <&#208;&#222;\     &#160; ]     > D0 DE 5C 00 00 00 00 00 A0 17 5D 00 00 00 00 00 
{65} normal block at 0x00000000005CD7A0, 16 bytes long.
 Data: < &#234;$w&#247;           > 80 EA 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000000005CDB60, 16 bytes long.
 Data: <@&#233;$w&#247;           > 40 E9 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000005CDC00, 16 bytes long.
 Data: <&#248;W!w&#247;           > F8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000005CD700, 16 bytes long.
 Data: <&#216;W!w&#247;           > D8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000005CD840, 16 bytes long.
 Data: <P !w&#247;           > 50 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000005CD7F0, 16 bytes long.
 Data: <0 !w&#247;           > 30 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000005CD200, 16 bytes long.
 Data: <&#224; !w&#247;           > E0 02 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000005CD160, 16 bytes long.
 Data: <  !w&#247;           > 10 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000005CDAC0, 16 bytes long.
 Data: <p !w&#247;           > 70 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000000005CD6B0, 16 bytes long.
 Data: < &#192; w&#247;           > 18 C0 1F 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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