Task 38606384

Name	MCL1_A09_A40_r0_4-QUICO_ATM_OpenFF_MCL1-0-6-RND0883_0
Workunit	31560177
Created	14 Apr 2026, 8:01:21 UTC
Sent	14 Apr 2026, 8:01:27 UTC
Report deadline	19 Apr 2026, 8:01:27 UTC
Received	15 Apr 2026, 0:49:00 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	638290
Run time	2 hours 38 min 59 sec
CPU time	2 hours 25 min 21 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	52,232.87 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	495.71 MB
Peak swap size	12.70 GB
Peak disk usage	2.89 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:10:48 (10040): wrapper (7.9.26016): starting
06:10:48 (10040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
06:10:50 (10040): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:10:50 (10040): 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\33\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\33\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) : {3835181} normal block at 0x00000265D197DA40, 8 bytes long.
 Data: <    e   > 00 00 FF D1 65 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000265D19B47B0, 1080 bytes long.
 Data: <D               > 44 19 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000265D19709C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:22:03 (15652): wrapper (7.9.26016): starting
20:22:03 (15652): 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\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
20:48:04 (15652): C:/Windows/system32/cmd.exe exited; CPU time 1537.000000
20:48:04 (15652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 28837493 bytes.
Dumping objects ->
{1617} normal block at 0x00000200BD0147C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1606} normal block at 0x00000200BD014BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1595} normal block at 0x00000200BD014750, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1584} normal block at 0x00000200BD0149F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1573} normal block at 0x00000200BD014980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1542} normal block at 0x00000200BD001720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1531} normal block at 0x00000200BCFFB670, 140 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) : {1528} normal block at 0x00000200BD015B10, 8 bytes long.
 Data: <  J     > 00 00 4A BD 00 02 00 00 
{910} normal block at 0x00000200BCFFF700, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x00000200BD015E80, 8 bytes long.
 Data: < f      > D0 66 01 BD 00 02 00 00 
{295} normal block at 0x00000200BD001880, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000200BD016150, 16 bytes long.
 Data: < e              > D8 65 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000200BD0159D0, 16 bytes long.
 Data: < e              > B0 65 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000200BD011480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000200BD0157A0, 16 bytes long.
 Data: < e              > 88 65 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000200BD0157F0, 16 bytes long.
 Data: <`e              > 60 65 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000200BD015750, 16 bytes long.
 Data: <8e              > 38 65 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000200BD015F20, 16 bytes long.
 Data: < e              > 10 65 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000200BD014A60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000200BD015700, 16 bytes long.
 Data: <                > B8 16 00 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000200BD010B80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000200BD015BB0, 16 bytes long.
 Data: <                > 90 16 00 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000200BD0158E0, 16 bytes long.
 Data: <h               > 68 16 00 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000200BD015980, 16 bytes long.
 Data: <@               > 40 16 00 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000200BD015ED0, 16 bytes long.
 Data: <                > 18 16 00 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000200BD0154D0, 16 bytes long.
 Data: <                > F0 15 00 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000200BD016100, 16 bytes long.
 Data: <                > C8 15 00 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000200BD010D00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000200BD016010, 16 bytes long.
 Data: <                > A0 15 00 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000200BD0015A0, 320 bytes long.
 Data: < `              > 10 60 01 BD 00 02 00 00 00 0D 01 BD 00 02 00 00 
{274} normal block at 0x00000200BD015FC0, 16 bytes long.
 Data: < d              > F0 64 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000200BD015520, 16 bytes long.
 Data: < d              > C8 64 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000200BD010BE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000200BD015CA0, 16 bytes long.
 Data: < d              > A0 64 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000200BD011360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000200BD0152F0, 16 bytes long.
 Data: < c              > E8 63 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000200BD015DE0, 16 bytes long.
 Data: < c              > C0 63 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000200BD015E30, 16 bytes long.
 Data: < c              > 98 63 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000200BD015890, 16 bytes long.
 Data: <pc              > 70 63 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000200BD0156B0, 16 bytes long.
 Data: <Hc              > 48 63 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000200BD015430, 16 bytes long.
 Data: < c              > 20 63 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000200BD015C50, 16 bytes long.
 Data: <pM              > 70 4D 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000200BD014D70, 40 bytes long.
 Data: <P\              > 50 5C 01 BD 00 02 00 00 20 17 00 BD 00 02 00 00 
{260} normal block at 0x00000200BD015D90, 16 bytes long.
 Data: < c              > 00 63 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000200BD0160B0, 16 bytes long.
 Data: < b              > D8 62 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000200BD010E20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000200BD015A70, 16 bytes long.
 Data: < b              > B0 62 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000200BD0162B0, 992 bytes long.
 Data: <pZ              > 70 5A 01 BD 00 02 00 00 20 0E 01 BD 00 02 00 00 
{92} normal block at 0x00000200BD010A60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000200BD00D570, 16 bytes long.
 Data: <                > E0 06 01 BD 00 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000200BD0106E0, 40 bytes long.
 Data: <p       `       > 70 D5 00 BD 00 02 00 00 60 0A 01 BD 00 02 00 00 
{69} normal block at 0x00000200BD00DB60, 16 bytes long.
 Data: <  ^             > 80 EA 5E 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000200BD00D520, 16 bytes long.
 Data: <@ ^             > 40 E9 5E 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000200BD00D4D0, 16 bytes long.
 Data: < W[             > F8 57 5B 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000200BD00D7F0, 16 bytes long.
 Data: < W[             > D8 57 5B 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000200BD00DC50, 16 bytes long.
 Data: <P [             > 50 04 5B 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000200BD00D890, 16 bytes long.
 Data: <0 [             > 30 04 5B 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000200BD00CFD0, 16 bytes long.
 Data: <  [             > E0 02 5B 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000200BD00D610, 16 bytes long.
 Data: <  [             > 10 04 5B 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000200BD00D7A0, 16 bytes long.
 Data: <p [             > 70 04 5B 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000200BD00D070, 16 bytes long.
 Data: <  Y             > 18 C0 59 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>