Task 38582603

Name PFKFB3_A16_A15_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND1370_1
Workunit 31546894
Created 13 Dec 2025, 8:05:19 UTC
Sent 13 Dec 2025, 8:05:26 UTC
Report deadline 18 Dec 2025, 8:05:26 UTC
Received 13 Dec 2025, 18:45:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 7 hours 11 min 54 sec
CPU time 7 hours 10 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 793.09 MB
Peak swap size 13.29 GB
Peak disk usage 3.98 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:21:20 (26940): wrapper (7.9.26016): starting
01:21:20 (26940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A15_0.pdb
QB_A16_A15_0.xml
QB_A16_A15_equil.pdb
QB_A16_A15.inpcrd
QB_A16_A15_input.yaml
QB_A16_A15_mdlambda.pdb
QB_A16_A15_min.pdb
QB_A16_A15_npt.pdb
QB_A16_A15.pdb
QB_A16_A15.prmtop
QB_A16_A15_sys.xml
QB_A16_A15_therm.pdb
run.bat
run.sh
01:21:22 (26940): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:21:22 (26940): 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
08:35:16 (26940): C:/Windows/system32/cmd.exe exited; CPU time 25827.203125
08:35:16 (26940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 430927403 bytes.
Dumping objects ->
{3835312} normal block at 0x00000225F1D3FE30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x00000225F1D403E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x00000225F1D3FC70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x00000225EFF44BE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x00000225EFF44B70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x00000225F1DB8880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x00000225F1DCE9A0, 102 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) : {3835223} normal block at 0x00000225EFF3D810, 8 bytes long.
 Data: <  &#241;&#239;%   > 00 00 F1 EF 25 02 00 00 
{3834575} normal block at 0x00000225F1DCE210, 102 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 0x00000225EFF3D720, 8 bytes long.
 Data: < &#214;&#242;&#239;%   > 00 D6 F2 EF 25 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000225EFF31500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000225EFF32200, 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 0x00000225EFF46300, 16 bytes long.
 Data: <&#232;f&#244;&#239;%           > E8 66 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000225EFF46350, 16 bytes long.
 Data: <&#192;f&#244;&#239;%           > C0 66 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000225EFF41770, 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 0x00000225EFF46260, 16 bytes long.
 Data: < f&#244;&#239;%           > 98 66 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000225EFF46210, 16 bytes long.
 Data: <pf&#244;&#239;%           > 70 66 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000225EFF461C0, 16 bytes long.
 Data: <Hf&#244;&#239;%           > 48 66 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000225EFF45EA0, 16 bytes long.
 Data: < f&#244;&#239;%           > 20 66 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000225EFF44A90, 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 0x00000225EFF45D60, 16 bytes long.
 Data: <&#232;&#236;&#242;&#239;%           > E8 EC F2 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000225EFF416B0, 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 0x00000225EFF45CC0, 16 bytes long.
 Data: <&#192;&#236;&#242;&#239;%           > C0 EC F2 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000225EFF46170, 16 bytes long.
 Data: < &#236;&#242;&#239;%           > 98 EC F2 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000225EFF45F90, 16 bytes long.
 Data: <p&#236;&#242;&#239;%           > 70 EC F2 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000225EFF45A90, 16 bytes long.
 Data: <H&#236;&#242;&#239;%           > 48 EC F2 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000225EFF454F0, 16 bytes long.
 Data: < &#236;&#242;&#239;%           > 20 EC F2 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000225EFF462B0, 16 bytes long.
 Data: <&#248;&#235;&#242;&#239;%           > F8 EB F2 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000225EFF41530, 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 0x00000225EFF46120, 16 bytes long.
 Data: <&#208;&#235;&#242;&#239;%           > D0 EB F2 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000225EFF2EBD0, 320 bytes long.
 Data: < a&#244;&#239;%   0 &#244;&#239;%   > 20 61 F4 EF 25 02 00 00 30 15 F4 EF 25 02 00 00 
{276} normal block at 0x00000225EFF457C0, 16 bytes long.
 Data: < f&#244;&#239;%           > 00 66 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000225EFF45A40, 16 bytes long.
 Data: <&#216;e&#244;&#239;%           > D8 65 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000225EFF40A50, 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 0x00000225EFF45630, 16 bytes long.
 Data: <&#176;e&#244;&#239;%           > B0 65 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000225EFF40ED0, 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 0x00000225EFF46080, 16 bytes long.
 Data: <&#248;d&#244;&#239;%           > F8 64 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000225EFF45720, 16 bytes long.
 Data: <&#208;d&#244;&#239;%           > D0 64 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000225EFF456D0, 16 bytes long.
 Data: <&#168;d&#244;&#239;%           > A8 64 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000225EFF45EF0, 16 bytes long.
 Data: < d&#244;&#239;%           > 80 64 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000225EFF45C70, 16 bytes long.
 Data: <Xd&#244;&#239;%           > 58 64 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000225EFF45680, 16 bytes long.
 Data: <0d&#244;&#239;%           > 30 64 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000225EFF45C20, 16 bytes long.
 Data: < J&#244;&#239;%           > 20 4A F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000225EFF44A20, 40 bytes long.
 Data: < \&#244;&#239;%     &#219;&#241;%   > 20 5C F4 EF 25 02 00 00 80 88 DB F1 25 02 00 00 
{262} normal block at 0x00000225EFF460D0, 16 bytes long.
 Data: < d&#244;&#239;%           > 10 64 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000225EFF45DB0, 16 bytes long.
 Data: <&#232;c&#244;&#239;%           > E8 63 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000225EFF40DB0, 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 0x00000225EFF455E0, 16 bytes long.
 Data: <&#192;c&#244;&#239;%           > C0 63 F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000225EFF463C0, 992 bytes long.
 Data: <&#224;U&#244;&#239;%   &#176; &#244;&#239;%   > E0 55 F4 EF 25 02 00 00 B0 0D F4 EF 25 02 00 00 
{94} normal block at 0x00000225EFF41650, 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 0x00000225EFF3DB30, 16 bytes long.
 Data: < K&#244;&#239;%           > 00 4B F4 EF 25 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000225EFF44B00, 40 bytes long.
 Data: <0&#219;&#243;&#239;%   P &#244;&#239;%   > 30 DB F3 EF 25 02 00 00 50 16 F4 EF 25 02 00 00 
{71} normal block at 0x00000225EFF3D090, 16 bytes long.
 Data: < &#234;&#227;&#221;&#247;           > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000225EFF3D950, 16 bytes long.
 Data: <@&#233;&#227;&#221;&#247;           > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000225EFF3D2C0, 16 bytes long.
 Data: <&#248;W&#224;&#221;&#247;           > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000225EFF3D770, 16 bytes long.
 Data: <&#216;W&#224;&#221;&#247;           > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000225EFF3D6D0, 16 bytes long.
 Data: <P &#224;&#221;&#247;           > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000225EFF3D270, 16 bytes long.
 Data: <0 &#224;&#221;&#247;           > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000225EFF3D680, 16 bytes long.
 Data: <&#224; &#224;&#221;&#247;           > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000225EFF3DA40, 16 bytes long.
 Data: <  &#224;&#221;&#247;           > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000225EFF3CF50, 16 bytes long.
 Data: <p &#224;&#221;&#247;           > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000225EFF3D540, 16 bytes long.
 Data: < &#192;&#222;&#221;&#247;           > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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