Task 38583601

Name	PFKFB3_A11_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND0991_1
Workunit	31546186
Created	14 Dec 2025, 9:58:20 UTC
Sent	14 Dec 2025, 9:58:23 UTC
Report deadline	19 Dec 2025, 9:58:23 UTC
Received	14 Dec 2025, 20:22:43 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	585156
Run time	7 hours 8 min 16 sec
CPU time	7 hours 8 min 16 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	43,947.45 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	787.72 MB
Peak swap size	7.12 GB
Peak disk usage	3.69 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:27:43 (27828): wrapper (7.9.26016): starting
11:27:43 (27828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37_equil.pdb
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37_mdlambda.pdb
QB_A11_A37_min.pdb
QB_A11_A37_npt.pdb
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
QB_A11_A37_therm.pdb
run.bat
run.sh
11:27:46 (27828): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:27:46 (27828): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835150} normal block at 0x0000019464167830, 8 bytes long.
 Data: <   e    > 00 00 EB 65 94 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001946424EB80, 1080 bytes long.
 Data: <\b              > 5C 62 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019464173FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:20:44 (31520): wrapper (7.9.26016): starting
15:20:44 (31520): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
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
21:11:16 (31520): C:/Windows/system32/cmd.exe exited; CPU time 21092.921875
21:11:16 (31520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 450435273 bytes.
Dumping objects ->
{1584} normal block at 0x00000285185DD870, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1573} normal block at 0x00000285185DDA30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1562} normal block at 0x00000285185DDDB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1551} normal block at 0x00000285185DD950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1540} normal block at 0x00000285185DD800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1509} normal block at 0x00000285185CB3A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1498} normal block at 0x00000285185CC030, 85 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) : {1495} normal block at 0x00000285185E5410, 8 bytes long.
 Data: <        > 00 00 04 1A 85 02 00 00 
{889} normal block at 0x00000285185CBF90, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{306} normal block at 0x00000285185E4FB0, 8 bytes long.
 Data: < a^     > B0 61 5E 18 85 02 00 00 
{297} normal block at 0x00000285185C6110, 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 0x00000285185E5730, 16 bytes long.
 Data: < `^             > B8 60 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000285185E56E0, 16 bytes long.
 Data: < `^             > 90 60 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000285185DC380, 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 0x00000285185E5640, 16 bytes long.
 Data: <h`^             > 68 60 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000285185E5500, 16 bytes long.
 Data: <@`^             > 40 60 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000285185E50A0, 16 bytes long.
 Data: < `^             > 18 60 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000285185E54B0, 16 bytes long.
 Data: < _^             > F0 5F 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000285185DDD40, 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 0x00000285185E5910, 16 bytes long.
 Data: < `\             > A8 60 5C 18 85 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000285185DBFC0, 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 0x00000285185E55A0, 16 bytes long.
 Data: < `\             > 80 60 5C 18 85 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000285185E4EC0, 16 bytes long.
 Data: <X`\             > 58 60 5C 18 85 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000285185E55F0, 16 bytes long.
 Data: <0`\             > 30 60 5C 18 85 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000285185E4E70, 16 bytes long.
 Data: < `\             > 08 60 5C 18 85 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000285185E5460, 16 bytes long.
 Data: < _\             > E0 5F 5C 18 85 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000285185E53C0, 16 bytes long.
 Data: < _\             > B8 5F 5C 18 85 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000285185DBAE0, 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 0x00000285185E5000, 16 bytes long.
 Data: < _\             > 90 5F 5C 18 85 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000285185C5F90, 320 bytes long.
 Data: < P^       ]     > 00 50 5E 18 85 02 00 00 E0 BA 5D 18 85 02 00 00 
{276} normal block at 0x00000285185E5D20, 16 bytes long.
 Data: < _^             > D0 5F 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000285185E5370, 16 bytes long.
 Data: < _^             > A8 5F 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000285185DC320, 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 0x00000285185E4F60, 16 bytes long.
 Data: < _^             > 80 5F 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000285185DC740, 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 0x00000285185E5230, 16 bytes long.
 Data: < ^^             > C8 5E 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000285185E51E0, 16 bytes long.
 Data: < ^^             > A0 5E 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000285185E5320, 16 bytes long.
 Data: <x^^             > 78 5E 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000285185E5190, 16 bytes long.
 Data: <P^^             > 50 5E 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000285185E59B0, 16 bytes long.
 Data: <(^^             > 28 5E 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000285185E5280, 16 bytes long.
 Data: < ^^             > 00 5E 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000285185E5780, 16 bytes long.
 Data: <` ]             > 60 DC 5D 18 85 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000285185DDC60, 40 bytes long.
 Data: < W^       \     > 80 57 5E 18 85 02 00 00 A0 B3 5C 18 85 02 00 00 
{262} normal block at 0x00000285185E58C0, 16 bytes long.
 Data: < ]^             > E0 5D 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000285185E4F10, 16 bytes long.
 Data: < ]^             > B8 5D 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000285185DC2C0, 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 0x00000285185E5CD0, 16 bytes long.
 Data: < ]^             > 90 5D 5E 18 85 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000285185E5D90, 992 bytes long.
 Data: < \^       ]     > D0 5C 5E 18 85 02 00 00 C0 C2 5D 18 85 02 00 00 
{94} normal block at 0x00000285185DBE40, 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 0x00000285185D70C0, 16 bytes long.
 Data: <  ]             > D0 DC 5D 18 85 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000285185DDCD0, 40 bytes long.
 Data: < p]     @ ]     > C0 70 5D 18 85 02 00 00 40 BE 5D 18 85 02 00 00 
{71} normal block at 0x00000285185D77A0, 16 bytes long.
 Data: <                > 80 EA BE A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000285185D6FD0, 16 bytes long.
 Data: <@               > 40 E9 BE A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000285185D7A20, 16 bytes long.
 Data: < W              > F8 57 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000285185D6CB0, 16 bytes long.
 Data: < W              > D8 57 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000285185D6C10, 16 bytes long.
 Data: <P               > 50 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000285185D78E0, 16 bytes long.
 Data: <0               > 30 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000285185D74D0, 16 bytes long.
 Data: <                > E0 02 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000285185D6BC0, 16 bytes long.
 Data: <                > 10 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000285185D7200, 16 bytes long.
 Data: <p               > 70 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000285185D7570, 16 bytes long.
 Data: <                > 18 C0 B9 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>