Task 38584533

Name	PFKFB3_A13_A36_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND6836_0
Workunit	31548087
Created	17 Dec 2025, 17:47:09 UTC
Sent	17 Dec 2025, 17:47:21 UTC
Report deadline	22 Dec 2025, 17:47:21 UTC
Received	18 Dec 2025, 1:27:51 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	641544
Run time	6 hours 27 min 18 sec
CPU time	5 hours 52 min 23 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	23,050.17 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	841.91 MB
Peak swap size	10.15 GB
Peak disk usage	3.70 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:49:12 (25028): wrapper (7.9.26016): starting
12:49:12 (25028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A36_0.pdb
QB_A13_A36_0.xml
QB_A13_A36_equil.pdb
QB_A13_A36.inpcrd
QB_A13_A36_input.yaml
QB_A13_A36_mdlambda.pdb
QB_A13_A36_min.pdb
QB_A13_A36_npt.pdb
QB_A13_A36.pdb
QB_A13_A36.prmtop
QB_A13_A36_sys.xml
QB_A13_A36_therm.pdb
run.bat
run.sh
12:49:14 (25028): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:49:14 (25028): 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\48\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\48\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835391} normal block at 0x00000290087BD9C0, 8 bytes long.
 Data: <  W     > 00 00 57 08 90 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x00000290087AD500, 1080 bytes long.
 Data: <x       4       > 78 09 00 00 CD CD CD CD 34 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000290087B1430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:31:09 (9540): wrapper (7.9.26016): starting
14:31:09 (9540): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\48\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1740} normal block at 0x000001F04AB599E0, 8 bytes long.
 Data: <   J    > 00 00 9E 4A F0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001F04AB5A910, 1080 bytes long.
 Data: <                > 18 C8 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
Object dump complete.
18:05:21 (9044): wrapper (7.9.26016): starting
18:05:21 (9044): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\48\tmp already exists.
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
20:24:41 (9044): C:/Windows/system32/cmd.exe exited; CPU time 7516.750000
20:24:41 (9044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 221787263 bytes.
Dumping objects ->
{1828} normal block at 0x0000012002FE4F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1817} normal block at 0x0000012002FE4B00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1806} normal block at 0x0000012002FE4FD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1795} normal block at 0x0000012002FE4DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1784} normal block at 0x0000012002FE4E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1753} normal block at 0x0000012002FE2CA0, 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) : {1740} normal block at 0x0000012002FEB410, 8 bytes long.
 Data: <        > 00 00 DF 02 20 01 00 00 
{302} normal block at 0x0000012002FEA6A0, 8 bytes long.
 Data: <        > 80 BA FE 02 20 01 00 00 
{293} normal block at 0x0000012002FD2260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000012002FEB230, 16 bytes long.
 Data: <                > 88 B9 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012002FEB190, 16 bytes long.
 Data: <`               > 60 B9 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012002FE6AB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000012002FEA970, 16 bytes long.
 Data: <8               > 38 B9 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012002FEB0A0, 16 bytes long.
 Data: <                > 10 B9 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012002FEA920, 16 bytes long.
 Data: <                > E8 B8 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012002FEB460, 16 bytes long.
 Data: <                > C0 B8 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012002FE5120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000012002FEB140, 16 bytes long.
 Data: <8,              > 38 2C FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012002FE6330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000012002FEB1E0, 16 bytes long.
 Data: < ,              > 10 2C FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012002FEAE70, 16 bytes long.
 Data: < +              > E8 2B FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012002FEAE20, 16 bytes long.
 Data: < +              > C0 2B FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012002FEADD0, 16 bytes long.
 Data: < +              > 98 2B FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012002FEAD80, 16 bytes long.
 Data: <p+              > 70 2B FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012002FEA740, 16 bytes long.
 Data: <H+              > 48 2B FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012002FE6DB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000012002FEACE0, 16 bytes long.
 Data: < +              > 20 2B FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012002FE2B20, 320 bytes long.
 Data: <         m      > E0 AC FE 02 20 01 00 00 B0 6D FE 02 20 01 00 00 
{272} normal block at 0x0000012002FEAC90, 16 bytes long.
 Data: <                > A0 B8 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012002FEA8D0, 16 bytes long.
 Data: <x               > 78 B8 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012002FE6570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000012002FEAB00, 16 bytes long.
 Data: <P               > 50 B8 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012002FE68D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000012002FEAFB0, 16 bytes long.
 Data: <                > 98 B7 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012002FEAAB0, 16 bytes long.
 Data: <p               > 70 B7 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012002FEB550, 16 bytes long.
 Data: <H               > 48 B7 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012002FEAA60, 16 bytes long.
 Data: <                > 20 B7 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012002FEAEC0, 16 bytes long.
 Data: <                > F8 B6 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012002FEAC40, 16 bytes long.
 Data: <                > D0 B6 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012002FEB3C0, 16 bytes long.
 Data: <PL              > 50 4C FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012002FE4C50, 40 bytes long.
 Data: <         ,      > C0 B3 FE 02 20 01 00 00 A0 2C FE 02 20 01 00 00 
{258} normal block at 0x0000012002FEB280, 16 bytes long.
 Data: <                > B0 B6 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000012002FEB000, 16 bytes long.
 Data: <                > 88 B6 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012002FE6210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000012002FEAB50, 16 bytes long.
 Data: <`               > 60 B6 FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000012002FEB660, 992 bytes long.
 Data: <P        b      > 50 AB FE 02 20 01 00 00 10 62 FE 02 20 01 00 00 
{90} normal block at 0x0000012002FE69F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000012002FDDDF0, 16 bytes long.
 Data: < N              > F0 4E FE 02 20 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000012002FE4EF0, 40 bytes long.
 Data: <         i      > F0 DD FD 02 20 01 00 00 F0 69 FE 02 20 01 00 00 
{67} normal block at 0x0000012002FDDCB0, 16 bytes long.
 Data: <                > 80 EA C6 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012002FDE020, 16 bytes long.
 Data: <@               > 40 E9 C6 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012002FDDF30, 16 bytes long.
 Data: < W              > F8 57 C3 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012002FDE480, 16 bytes long.
 Data: < W              > D8 57 C3 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012002FDE930, 16 bytes long.
 Data: <P               > 50 04 C3 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012002FDE200, 16 bytes long.
 Data: <0               > 30 04 C3 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012002FDE430, 16 bytes long.
 Data: <                > E0 02 C3 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012002FDE890, 16 bytes long.
 Data: <                > 10 04 C3 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000012002FDE840, 16 bytes long.
 Data: <p               > 70 04 C3 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000012002FDE0C0, 16 bytes long.
 Data: <                > 18 C0 C1 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>