Task 38582664

Name PFKFB3_A18_A21_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND1051_0
Workunit 31546942
Created 13 Dec 2025, 9:16:47 UTC
Sent 13 Dec 2025, 9:16:54 UTC
Report deadline 18 Dec 2025, 9:16:54 UTC
Received 13 Dec 2025, 18:32:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 445441
Run time 9 hours 11 min 21 sec
CPU time 9 hours 11 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,453.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 790.79 MB
Peak swap size 12.95 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:20:32 (24176): wrapper (7.9.26016): starting
10:20:32 (24176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21_equil.pdb
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21_mdlambda.pdb
QB_A18_A21_min.pdb
QB_A18_A21_npt.pdb
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
QB_A18_A21_therm.pdb
run.bat
run.sh
10:20:36 (24176): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:20:36 (24176): 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\4\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\4\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
19:28:56 (24176): C:/Windows/system32/cmd.exe exited; CPU time 33081.656250
19:28:56 (24176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 561593450 bytes.
Dumping objects ->
{3835227} normal block at 0x000002F825760D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002F825760CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000002F8257614F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x000002F825761480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000002F825760D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x000002F8258552F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x000002F82586B2B0, 86 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) : {3835138} normal block at 0x000002F823C18840, 8 bytes long.
 Data: <  X%&#248;   > 00 00 58 25 F8 02 00 00 
{3834535} normal block at 0x000002F82586C7F0, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002F823C187F0, 8 bytes long.
 Data: <`>&#139;%&#248;   > 60 3E 8B 25 F8 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002F823C22F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002F823C0ADC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002F823C24910, 16 bytes long.
 Data: <&#168;Q&#194;#&#248;           > A8 51 C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002F823C243C0, 16 bytes long.
 Data: < Q&#194;#&#248;           > 80 51 C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002F823C1F800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002F823C24D70, 16 bytes long.
 Data: <XQ&#194;#&#248;           > 58 51 C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002F823C241E0, 16 bytes long.
 Data: <0Q&#194;#&#248;           > 30 51 C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002F823C24960, 16 bytes long.
 Data: < Q&#194;#&#248;           > 08 51 C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002F823C24190, 16 bytes long.
 Data: <&#224;P&#194;#&#248;           > E0 50 C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002F823C1CE60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002F823C242D0, 16 bytes long.
 Data: <8&#194;&#192;#&#248;           > 38 C2 C0 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002F823C1F1A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002F823C24640, 16 bytes long.
 Data: < &#194;&#192;#&#248;           > 10 C2 C0 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002F823C247D0, 16 bytes long.
 Data: <&#232;&#193;&#192;#&#248;           > E8 C1 C0 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002F823C248C0, 16 bytes long.
 Data: <&#192;&#193;&#192;#&#248;           > C0 C1 C0 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002F823C24C30, 16 bytes long.
 Data: < &#193;&#192;#&#248;           > 98 C1 C0 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002F823C24870, 16 bytes long.
 Data: <p&#193;&#192;#&#248;           > 70 C1 C0 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002F823C24000, 16 bytes long.
 Data: <H&#193;&#192;#&#248;           > 48 C1 C0 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002F823C1F320, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002F823C24E10, 16 bytes long.
 Data: < &#193;&#192;#&#248;           > 20 C1 C0 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002F823C0C120, 320 bytes long.
 Data: < N&#194;#&#248;    &#243;&#193;#&#248;   > 10 4E C2 23 F8 02 00 00 20 F3 C1 23 F8 02 00 00 
{273} normal block at 0x000002F823C24B40, 16 bytes long.
 Data: <&#192;P&#194;#&#248;           > C0 50 C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002F823C24CD0, 16 bytes long.
 Data: < P&#194;#&#248;           > 98 50 C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002F823C1F7A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002F823C24B90, 16 bytes long.
 Data: <pP&#194;#&#248;           > 70 50 C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002F823C1F560, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002F823C24C80, 16 bytes long.
 Data: <&#184;O&#194;#&#248;           > B8 4F C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002F823C24140, 16 bytes long.
 Data: < O&#194;#&#248;           > 90 4F C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002F823C24AF0, 16 bytes long.
 Data: <hO&#194;#&#248;           > 68 4F C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002F823C24820, 16 bytes long.
 Data: <@O&#194;#&#248;           > 40 4F C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002F823C24AA0, 16 bytes long.
 Data: < O&#194;#&#248;           > 18 4F C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002F823C24050, 16 bytes long.
 Data: <&#240;N&#194;#&#248;           > F0 4E C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002F823C24500, 16 bytes long.
 Data: <@&#207;&#193;#&#248;           > 40 CF C1 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002F823C1CF40, 40 bytes long.
 Data: < E&#194;#&#248;   &#240;R&#133;%&#248;   > 00 45 C2 23 F8 02 00 00 F0 52 85 25 F8 02 00 00 
{259} normal block at 0x000002F823C244B0, 16 bytes long.
 Data: <&#208;N&#194;#&#248;           > D0 4E C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002F823C240A0, 16 bytes long.
 Data: <&#168;N&#194;#&#248;           > A8 4E C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002F823C1F080, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002F823C24BE0, 16 bytes long.
 Data: < N&#194;#&#248;           > 80 4E C2 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002F823C24E80, 992 bytes long.
 Data: <&#224;K&#194;#&#248;    &#240;&#193;#&#248;   > E0 4B C2 23 F8 02 00 00 80 F0 C1 23 F8 02 00 00 
{91} normal block at 0x000002F823C1EEA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002F823C17E90, 16 bytes long.
 Data: <0&#204;&#193;#&#248;           > 30 CC C1 23 F8 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002F823C1CC30, 40 bytes long.
 Data: < ~&#193;#&#248;   &#160;&#238;&#193;#&#248;   > 90 7E C1 23 F8 02 00 00 A0 EE C1 23 F8 02 00 00 
{68} normal block at 0x000002F823C18AC0, 16 bytes long.
 Data: < &#234;3m&#246;           > 80 EA 33 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002F823C17DA0, 16 bytes long.
 Data: <@&#233;3m&#246;           > 40 E9 33 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002F823C18160, 16 bytes long.
 Data: <&#248;W0m&#246;           > F8 57 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002F823C17FD0, 16 bytes long.
 Data: <&#216;W0m&#246;           > D8 57 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002F823C17E40, 16 bytes long.
 Data: <P 0m&#246;           > 50 04 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002F823C18B60, 16 bytes long.
 Data: <0 0m&#246;           > 30 04 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002F823C187A0, 16 bytes long.
 Data: <&#224; 0m&#246;           > E0 02 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002F823C17D50, 16 bytes long.
 Data: <  0m&#246;           > 10 04 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002F823C17CB0, 16 bytes long.
 Data: <p 0m&#246;           > 70 04 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002F823C18750, 16 bytes long.
 Data: < &#192;.m&#246;           > 18 C0 2E 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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