Task 38583818

Name PFKFB3_A12_A20_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND4146_0
Workunit 31547848
Created 14 Dec 2025, 18:26:20 UTC
Sent 14 Dec 2025, 18:26:22 UTC
Report deadline 19 Dec 2025, 18:26:22 UTC
Received 17 Dec 2025, 21:05:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630621
Run time 5 hours 10 min 20 sec
CPU time 5 hours 10 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,488.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 789.16 MB
Peak swap size 11.57 GB
Peak disk usage 4.23 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:49:57 (135568): wrapper (7.9.26016): starting
23:49:57 (135568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A20_0.pdb
QB_A12_A20_0.xml
QB_A12_A20_equil.pdb
QB_A12_A20.inpcrd
QB_A12_A20_input.yaml
QB_A12_A20_mdlambda.pdb
QB_A12_A20_min.pdb
QB_A12_A20_npt.pdb
QB_A12_A20.pdb
QB_A12_A20.prmtop
QB_A12_A20_sys.xml
QB_A12_A20_therm.pdb
run.bat
run.sh
23:50:19 (135568): Library/usr/bin/tar.exe exited; CPU time 0.109375
23:50:19 (135568): 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\0\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\0\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
04:56:41 (135568): C:/Windows/system32/cmd.exe exited; CPU time 18620.828125
04:56:41 (135568): 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: 607353519 bytes.
Dumping objects ->
{3835369} normal block at 0x000001EA1C566040, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835358} normal block at 0x000001EA1A776260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835347} normal block at 0x000001EA1A7760A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835336} normal block at 0x000001EA1A7761F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001EA1A776730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835294} normal block at 0x000001EA1C4DAA00, 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) : {3835281} normal block at 0x000001EA1A76E6C0, 8 bytes long.
 Data: <  &#219; &#234;   > 00 00 DB 1A EA 01 00 00 
{3833973} normal block at 0x000001EA1A76EA30, 8 bytes long.
 Data: <&#176;&#228;u &#234;   > B0 E4 75 1A EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001EA1A762020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001EA1A763440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001EA1A776FD0, 16 bytes long.
 Data: <  w &#234;           > 98 7F 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001EA1A777520, 16 bytes long.
 Data: <p w &#234;           > 70 7F 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001EA1A7708E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001EA1A776D00, 16 bytes long.
 Data: <H w &#234;           > 48 7F 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EA1A777070, 16 bytes long.
 Data: <  w &#234;           > 20 7F 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EA1A777930, 16 bytes long.
 Data: <&#248;~w &#234;           > F8 7E 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EA1A777A70, 16 bytes long.
 Data: <&#208;~w &#234;           > D0 7E 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EA1A776110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001EA1A777B10, 16 bytes long.
 Data: <  v &#234;           > 08 00 76 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EA1A770BE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001EA1A7773E0, 16 bytes long.
 Data: <&#224;&#255;u &#234;           > E0 FF 75 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EA1A776EE0, 16 bytes long.
 Data: <&#184;&#255;u &#234;           > B8 FF 75 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EA1A7776B0, 16 bytes long.
 Data: < &#255;u &#234;           > 90 FF 75 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EA1A777390, 16 bytes long.
 Data: <h&#255;u &#234;           > 68 FF 75 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EA1A7770C0, 16 bytes long.
 Data: <@&#255;u &#234;           > 40 FF 75 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EA1A777C00, 16 bytes long.
 Data: < &#255;u &#234;           > 18 FF 75 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EA1A770880, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001EA1A776DF0, 16 bytes long.
 Data: <&#240;&#254;u &#234;           > F0 FE 75 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EA1A75FEF0, 320 bytes long.
 Data: <&#240;mw &#234;     w &#234;   > F0 6D 77 1A EA 01 00 00 80 08 77 1A EA 01 00 00 
{282} normal block at 0x000001EA1A7778E0, 16 bytes long.
 Data: <&#176;~w &#234;           > B0 7E 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EA1A777610, 16 bytes long.
 Data: < ~w &#234;           > 88 7E 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EA1A771360, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001EA1A7775C0, 16 bytes long.
 Data: <`~w &#234;           > 60 7E 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EA1A770760, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001EA1A777700, 16 bytes long.
 Data: <&#168;}w &#234;           > A8 7D 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EA1A777340, 16 bytes long.
 Data: < }w &#234;           > 80 7D 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EA1A777890, 16 bytes long.
 Data: <X}w &#234;           > 58 7D 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EA1A776D50, 16 bytes long.
 Data: <0}w &#234;           > 30 7D 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EA1A777BB0, 16 bytes long.
 Data: < }w &#234;           > 08 7D 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EA1A777A20, 16 bytes long.
 Data: <&#224;|w &#234;           > E0 7C 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EA1A7777F0, 16 bytes long.
 Data: <@cw &#234;           > 40 63 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EA1A776340, 40 bytes long.
 Data: <&#240;ww &#234;    &#170;M &#234;   > F0 77 77 1A EA 01 00 00 00 AA 4D 1C EA 01 00 00 
{268} normal block at 0x000001EA1A7772F0, 16 bytes long.
 Data: <&#192;|w &#234;           > C0 7C 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EA1A777750, 16 bytes long.
 Data: < |w &#234;           > 98 7C 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EA1A770CA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001EA1A777AC0, 16 bytes long.
 Data: <p|w &#234;           > 70 7C 77 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EA1A777C70, 992 bytes long.
 Data: <&#192;zw &#234;   &#160; w &#234;   > C0 7A 77 1A EA 01 00 00 A0 0C 77 1A EA 01 00 00 
{100} normal block at 0x000001EA1A771420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001EA1A76EFD0, 16 bytes long.
 Data: <0&#206;u &#234;           > 30 CE 75 1A EA 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001EA1A75CE30, 40 bytes long.
 Data: <&#208;&#239;v &#234;     w &#234;   > D0 EF 76 1A EA 01 00 00 20 14 77 1A EA 01 00 00 
{77} normal block at 0x000001EA1A76EDF0, 16 bytes long.
 Data: < &#234;w&#210;&#246;           > 80 EA 77 D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001EA1A76EDA0, 16 bytes long.
 Data: <@&#233;w&#210;&#246;           > 40 E9 77 D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001EA1A76E5D0, 16 bytes long.
 Data: <&#248;Wt&#210;&#246;           > F8 57 74 D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001EA1A76ED00, 16 bytes long.
 Data: <&#216;Wt&#210;&#246;           > D8 57 74 D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001EA1A76E800, 16 bytes long.
 Data: <P t&#210;&#246;           > 50 04 74 D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EA1A76E710, 16 bytes long.
 Data: <0 t&#210;&#246;           > 30 04 74 D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EA1A76EF80, 16 bytes long.
 Data: <&#224; t&#210;&#246;           > E0 02 74 D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EA1A76EF30, 16 bytes long.
 Data: <  t&#210;&#246;           > 10 04 74 D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EA1A76E530, 16 bytes long.
 Data: <p t&#210;&#246;           > 70 04 74 D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EA1A76F110, 16 bytes long.
 Data: < &#192;r&#210;&#246;           > 18 C0 72 D2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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