Task 38643401

Name	BACE_A32_A16_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND6747_0
Workunit	31589794
Created	7 May 2026, 13:26:49 UTC
Sent	7 May 2026, 13:26:51 UTC
Report deadline	12 May 2026, 13:26:51 UTC
Received	8 May 2026, 1:01:13 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	649427
Run time	7 hours 17 min 43 sec
CPU time	7 hours 17 min 43 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	19,185.57 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	668.98 MB
Peak swap size	5.28 GB
Peak disk usage	3.05 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:28:26 (24952): wrapper (7.9.26016): starting
08:28:26 (24952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A16_0.pdb
QB_A32_A16_0.xml
QB_A32_A16.inpcrd
QB_A32_A16_input.yaml
QB_A32_A16.pdb
QB_A32_A16.prmtop
QB_A32_A16_sys.xml
run.bat
run.sh
08:28:27 (24952): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:28:27 (24952): 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\12\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\12\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) : {3835110} normal block at 0x000002685A1EB200, 8 bytes long.
 Data: <  lZh   > 00 00 6C 5A 68 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000002685A1F57B0, 1080 bytes long.
 Data: < s      (       > F0 73 00 00 CD CD CD CD 28 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002685A1F2F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:15:01 (19460): wrapper (7.9.26016): starting
14:15:01 (19460): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x00000221EB9E7580, 8 bytes long.
 Data: <    !   > 00 00 04 EC 21 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000221EB9E8050, 1080 bytes long.
 Data: < I      D       > AC 49 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
16:57:52 (14508): wrapper (7.9.26016): starting
16:57:52 (14508): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
19:08:57 (14508): C:/Windows/system32/cmd.exe exited; CPU time 7021.656250
19:08:57 (14508): 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: 154366073 bytes.
Dumping objects ->
{1541} normal block at 0x000001F2C6E008E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x000001F2C6E00CD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1519} normal block at 0x000001F2C6E00F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1508} normal block at 0x000001F2C6E009C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1497} normal block at 0x000001F2C6E00C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1466} normal block at 0x000001F2C6DEB8F0, 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) : {1453} normal block at 0x000001F2C6E05F00, 8 bytes long.
 Data: <  5     > 00 00 35 C7 F2 01 00 00 
{308} normal block at 0x000001F2C6E06A90, 8 bytes long.
 Data: <@W      > 40 57 E0 C6 F2 01 00 00 
{299} normal block at 0x000001F2C6DF6D80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001F2C6E05EB0, 16 bytes long.
 Data: < p              > 08 70 E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F2C6E06770, 16 bytes long.
 Data: < o              > E0 6F E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F2C6DFF5E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001F2C6E06720, 16 bytes long.
 Data: < o              > B8 6F E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F2C6E06310, 16 bytes long.
 Data: < o              > 90 6F E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F2C6E05E10, 16 bytes long.
 Data: <ho              > 68 6F E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F2C6E05DC0, 16 bytes long.
 Data: <@o              > 40 6F E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F2C6E00BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001F2C6E05D70, 16 bytes long.
 Data: <8               > 38 96 DF C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F2C6DFF580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001F2C6E06900, 16 bytes long.
 Data: <                > 10 96 DF C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F2C6E05D20, 16 bytes long.
 Data: <                > E8 95 DF C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F2C6E06090, 16 bytes long.
 Data: <                > C0 95 DF C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F2C6E064F0, 16 bytes long.
 Data: <                > 98 95 DF C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F2C6E066D0, 16 bytes long.
 Data: <p               > 70 95 DF C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F2C6E06C20, 16 bytes long.
 Data: <H               > 48 95 DF C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F2C6DFF220, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001F2C6E05F50, 16 bytes long.
 Data: <                > 20 95 DF C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F2C6DF9520, 320 bytes long.
 Data: <P_              > 50 5F E0 C6 F2 01 00 00 20 F2 DF C6 F2 01 00 00 
{278} normal block at 0x000001F2C6E06680, 16 bytes long.
 Data: < o              > 20 6F E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F2C6E064A0, 16 bytes long.
 Data: < n              > F8 6E E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F2C6DFF520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001F2C6E06630, 16 bytes long.
 Data: < n              > D0 6E E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F2C6DFF6A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001F2C6E06A40, 16 bytes long.
 Data: < n              > 18 6E E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F2C6E06BD0, 16 bytes long.
 Data: < m              > F0 6D E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F2C6E05E60, 16 bytes long.
 Data: < m              > C8 6D E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F2C6E06C70, 16 bytes long.
 Data: < m              > A0 6D E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F2C6E069F0, 16 bytes long.
 Data: <xm              > 78 6D E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F2C6E06B80, 16 bytes long.
 Data: <Pm              > 50 6D E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F2C6E06810, 16 bytes long.
 Data: <@               > 40 0D E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F2C6E00D40, 40 bytes long.
 Data: < h              > 10 68 E0 C6 F2 01 00 00 F0 B8 DE C6 F2 01 00 00 
{264} normal block at 0x000001F2C6E061D0, 16 bytes long.
 Data: <0m              > 30 6D E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F2C6E06AE0, 16 bytes long.
 Data: < m              > 08 6D E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F2C6DFEFE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001F2C6E06B30, 16 bytes long.
 Data: < l              > E0 6C E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F2C6E06CE0, 992 bytes long.
 Data: <0k              > 30 6B E0 C6 F2 01 00 00 E0 EF DF C6 F2 01 00 00 
{96} normal block at 0x000001F2C6DFEE00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001F2C6DFAAA0, 16 bytes long.
 Data: <                > 90 0E E0 C6 F2 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001F2C6E00E90, 40 bytes long.
 Data: <                > A0 AA DF C6 F2 01 00 00 00 EE DF C6 F2 01 00 00 
{73} normal block at 0x000001F2C6DFB4A0, 16 bytes long.
 Data: <  '             > 80 EA 27 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F2C6DFB6D0, 16 bytes long.
 Data: <@ '             > 40 E9 27 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F2C6DFADC0, 16 bytes long.
 Data: < W$             > F8 57 24 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F2C6DFA8C0, 16 bytes long.
 Data: < W$             > D8 57 24 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F2C6DFACD0, 16 bytes long.
 Data: <P $             > 50 04 24 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F2C6DFB090, 16 bytes long.
 Data: <0 $             > 30 04 24 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F2C6DFAC80, 16 bytes long.
 Data: <  $             > E0 02 24 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F2C6DFA9B0, 16 bytes long.
 Data: <  $             > 10 04 24 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F2C6DFA910, 16 bytes long.
 Data: <p $             > 70 04 24 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F2C6DFB360, 16 bytes long.
 Data: <  "             > 18 C0 22 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>