Task 38638567

Name	MCL1_RE_A24_A33_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND2981_2
Workunit	31579200
Created	30 Apr 2026, 7:46:08 UTC
Sent	30 Apr 2026, 7:46:33 UTC
Report deadline	5 May 2026, 7:46:33 UTC
Received	1 May 2026, 16:33:51 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651994
Run time	3 hours 31 min 27 sec
CPU time	3 hours 31 min 27 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	50,489.32 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	513.40 MB
Peak swap size	12.71 GB
Peak disk usage	2.92 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:27:46 (6996): wrapper (7.9.26016): starting
00:27:47 (6996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A33_0.pdb
QB_A24_A33_0.xml
QB_A24_A33.inpcrd
QB_A24_A33_input.yaml
QB_A24_A33.pdb
QB_A24_A33.prmtop
QB_A24_A33_sys.xml
run.bat
run.sh
00:27:48 (6996): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:27:49 (6996): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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) : {3835467} normal block at 0x0000027D2000D1F0, 8 bytes long.
 Data: <    }   > 00 00 FC 1F 7D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000027D1FFFD710, 1080 bytes long.
 Data: <                > C8 C4 00 00 CD CD CD CD 98 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000027D20001280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:34:56 (32152): wrapper (7.9.26016): starting
16:34:56 (32152): 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:\Boinc\004\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
18:31:48 (32152): C:/Windows/system32/cmd.exe exited; CPU time 6415.437500
18:31:48 (32152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 61632 bytes.
Total allocations: 220561290 bytes.
Dumping objects ->
{1900} normal block at 0x000001F5F0EF3CE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1889} normal block at 0x000001F5F0EEF990, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1878} normal block at 0x000001F5F0EEFD50, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{1867} normal block at 0x000001F5F0EEF810, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1856} normal block at 0x000001F5F0EEF930, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{1825} normal block at 0x000001F5F0EF3C00, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1814} normal block at 0x000001F5F0EDB4F0, 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) : {1811} normal block at 0x000001F5F0EF4170, 8 bytes long.
 Data: <        > 00 00 E8 F0 F5 01 00 00 
{1035} normal block at 0x000001F5F0EE8C10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{307} normal block at 0x000001F5F0EF4490, 8 bytes long.
 Data: < S      > 20 53 EF F0 F5 01 00 00 
{298} normal block at 0x000001F5F0EE5C10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001F5F0EF4120, 16 bytes long.
 Data: <(R              > 28 52 EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F5F0EF4760, 16 bytes long.
 Data: < R              > 00 52 EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F5F0EEF5D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001F5F0EF4A80, 16 bytes long.
 Data: < Q              > D8 51 EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F5F0EF44E0, 16 bytes long.
 Data: < Q              > B0 51 EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F5F0EF4DF0, 16 bytes long.
 Data: < Q              > 88 51 EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F5F0EF48F0, 16 bytes long.
 Data: <`Q              > 60 51 EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F5F0EF3DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001F5F0EF4850, 16 bytes long.
 Data: <                > 98 F2 EE F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F5F0EEF3F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001F5F0EF43F0, 16 bytes long.
 Data: <p               > 70 F2 EE F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F5F0EF4C10, 16 bytes long.
 Data: <H               > 48 F2 EE F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F5F0EF49E0, 16 bytes long.
 Data: <                > 20 F2 EE F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F5F0EF4A30, 16 bytes long.
 Data: <                > F8 F1 EE F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F5F0EF47B0, 16 bytes long.
 Data: <                > D0 F1 EE F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F5F0EF43A0, 16 bytes long.
 Data: <                > A8 F1 EE F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F5F0EEF570, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001F5F0EF4CB0, 16 bytes long.
 Data: <                > 80 F1 EE F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F5F0EEF180, 320 bytes long.
 Data: < L      p       > B0 4C EF F0 F5 01 00 00 70 F5 EE F0 F5 01 00 00 
{277} normal block at 0x000001F5F0EF4670, 16 bytes long.
 Data: <@Q              > 40 51 EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F5F0EF40D0, 16 bytes long.
 Data: < Q              > 18 51 EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F5F0EEF870, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001F5F0EF4300, 16 bytes long.
 Data: < P              > F0 50 EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F5F0EEF4B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001F5F0EF4530, 16 bytes long.
 Data: <8P              > 38 50 EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F5F0EF4B20, 16 bytes long.
 Data: < P              > 10 50 EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F5F0EF4990, 16 bytes long.
 Data: < O              > E8 4F EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F5F0EF4AD0, 16 bytes long.
 Data: < O              > C0 4F EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F5F0EF41C0, 16 bytes long.
 Data: < O              > 98 4F EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F5F0EF42B0, 16 bytes long.
 Data: <pO              > 70 4F EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F5F0EF4350, 16 bytes long.
 Data: < 8              > 10 38 EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F5F0EF3810, 40 bytes long.
 Data: <PC       <      > 50 43 EF F0 F5 01 00 00 00 3C EF F0 F5 01 00 00 
{263} normal block at 0x000001F5F0EF4C60, 16 bytes long.
 Data: <PO              > 50 4F EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F5F0EF4DA0, 16 bytes long.
 Data: <(O              > 28 4F EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F5F0EF00B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001F5F0EF4260, 16 bytes long.
 Data: < O              > 00 4F EF F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F5F0EF4F00, 992 bytes long.
 Data: <`B              > 60 42 EF F0 F5 01 00 00 B0 00 EF F0 F5 01 00 00 
{95} normal block at 0x000001F5F0EEF510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001F5F0EEA5E0, 16 bytes long.
 Data: <                > 20 F8 ED F0 F5 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F5F0EDF820, 40 bytes long.
 Data: <                > E0 A5 EE F0 F5 01 00 00 10 F5 EE F0 F5 01 00 00 
{72} normal block at 0x000001F5F0EEAA40, 16 bytes long.
 Data: <  E             > 80 EA 45 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F5F0EEA540, 16 bytes long.
 Data: <@ E             > 40 E9 45 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F5F0EEA1D0, 16 bytes long.
 Data: < WB             > F8 57 42 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F5F0EEA950, 16 bytes long.
 Data: < WB             > D8 57 42 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F5F0EEA4F0, 16 bytes long.
 Data: <P B             > 50 04 42 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F5F0EE9E10, 16 bytes long.
 Data: <0 B             > 30 04 42 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F5F0EE9F50, 16 bytes long.
 Data: <  B             > E0 02 42 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F5F0EEA180, 16 bytes long.
 Data: <  B             > 10 04 42 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F5F0EE9D70, 16 bytes long.
 Data: <p B             > 70 04 42 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F5F0EEA9F0, 16 bytes long.
 Data: <  @             > 18 C0 40 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>