Task 38627966

Name	MCL1_RE_A42_A17_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND1534_1
Workunit	31577703
Created	24 Apr 2026, 14:44:37 UTC
Sent	24 Apr 2026, 14:45:04 UTC
Report deadline	29 Apr 2026, 14:45:04 UTC
Received	24 Apr 2026, 20:37:12 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651905
Run time	4 hours 34 min 34 sec
CPU time	3 hours 39 min 24 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	15,629.02 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	472.19 MB
Peak swap size	6.57 GB
Peak disk usage	2.93 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:19:37 (44580): wrapper (7.9.26016): starting
18:19:37 (44580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A17_0.pdb
QB_A42_A17_0.xml
QB_A42_A17.inpcrd
QB_A42_A17_input.yaml
QB_A42_A17.pdb
QB_A42_A17.prmtop
QB_A42_A17_sys.xml
run.bat
run.sh
18:19:38 (44580): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:19:38 (44580): 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) : {3835460} normal block at 0x0000019ED49BCF50, 8 bytes long.
 Data: <        > 00 00 F3 D4 9E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000019ED6642EE0, 1080 bytes long.
 Data: <                > B8 09 00 00 CD CD CD CD 0C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019ED49B12C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:45:18 (23276): wrapper (7.9.26016): starting
20:45:18 (23276): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
23:36:54 (23276): C:/Windows/system32/cmd.exe exited; CPU time 8307.921875
23:36:54 (23276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 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: 146606816 bytes.
Dumping objects ->
{1897} normal block at 0x0000025F5E043930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1886} normal block at 0x0000025F5E043A80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1875} normal block at 0x0000025F5E043AF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1864} normal block at 0x0000025F5E0438C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1853} normal block at 0x0000025F5E043D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1822} normal block at 0x0000025F5E0305F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1811} normal block at 0x0000025F5E02DA20, 155 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) : {1808} normal block at 0x0000025F5E0452A0, 8 bytes long.
 Data: <  Q^_   > 00 00 51 5E 5F 02 00 00 
{1035} normal block at 0x0000025F5E02B380, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{303} normal block at 0x0000025F5E044C10, 8 bytes long.
 Data: < W ^_   > D0 57 04 5E 5F 02 00 00 
{294} normal block at 0x0000025F5E0321A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000025F5E044940, 16 bytes long.
 Data: < V ^_           > D8 56 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025F5E0447B0, 16 bytes long.
 Data: < V ^_           > B0 56 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025F5E041110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000025F5E044B20, 16 bytes long.
 Data: < V ^_           > 88 56 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025F5E045250, 16 bytes long.
 Data: <`V ^_           > 60 56 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025F5E044A30, 16 bytes long.
 Data: <8V ^_           > 38 56 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025F5E045200, 16 bytes long.
 Data: < V ^_           > 10 56 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025F5E043E70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000025F5E044DF0, 16 bytes long.
 Data: <   ^_           > 18 B3 02 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025F5E0410B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000025F5E0443F0, 16 bytes long.
 Data: <   ^_           > F0 B2 02 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025F5E045020, 16 bytes long.
 Data: <   ^_           > C8 B2 02 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025F5E045340, 16 bytes long.
 Data: <   ^_           > A0 B2 02 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025F5E044B70, 16 bytes long.
 Data: <x  ^_           > 78 B2 02 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025F5E0451B0, 16 bytes long.
 Data: <P  ^_           > 50 B2 02 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025F5E0446C0, 16 bytes long.
 Data: <(  ^_           > 28 B2 02 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025F5E040B10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000025F5E0449E0, 16 bytes long.
 Data: <   ^_           > 00 B2 02 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025F5E02B200, 320 bytes long.
 Data: < I ^_      ^_   > E0 49 04 5E 5F 02 00 00 10 0B 04 5E 5F 02 00 00 
{273} normal block at 0x0000025F5E044FD0, 16 bytes long.
 Data: < U ^_           > F0 55 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025F5E044EE0, 16 bytes long.
 Data: < U ^_           > C8 55 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025F5E040E10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000025F5E044AD0, 16 bytes long.
 Data: < U ^_           > A0 55 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025F5E041230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000025F5E045110, 16 bytes long.
 Data: < T ^_           > E8 54 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025F5E044F30, 16 bytes long.
 Data: < T ^_           > C0 54 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025F5E044990, 16 bytes long.
 Data: < T ^_           > 98 54 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025F5E0450C0, 16 bytes long.
 Data: <pT ^_           > 70 54 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025F5E044DA0, 16 bytes long.
 Data: <HT ^_           > 48 54 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025F5E044A80, 16 bytes long.
 Data: < T ^_           > 20 54 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025F5E044E90, 16 bytes long.
 Data: < 7 ^_           > E0 37 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025F5E0437E0, 40 bytes long.
 Data: < N ^_      ^_   > 90 4E 04 5E 5F 02 00 00 F0 05 03 5E 5F 02 00 00 
{259} normal block at 0x0000025F5E044490, 16 bytes long.
 Data: < T ^_           > 00 54 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025F5E044F80, 16 bytes long.
 Data: < S ^_           > D8 53 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025F5E040A50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000025F5E045160, 16 bytes long.
 Data: < S ^_           > B0 53 04 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025F5E0453B0, 992 bytes long.
 Data: <`Q ^_   P  ^_   > 60 51 04 5E 5F 02 00 00 50 0A 04 5E 5F 02 00 00 
{91} normal block at 0x0000025F5E040CF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000025F5E03D3E0, 16 bytes long.
 Data: <   ^_           > 20 F1 02 5E 5F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000025F5E02F120, 40 bytes long.
 Data: <   ^_      ^_   > E0 D3 03 5E 5F 02 00 00 F0 0C 04 5E 5F 02 00 00 
{68} normal block at 0x0000025F5E03DC50, 16 bytes long.
 Data: <  @'            > 80 EA 40 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025F5E03DAC0, 16 bytes long.
 Data: <@ @'            > 40 E9 40 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025F5E03D4D0, 16 bytes long.
 Data: < W='            > F8 57 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025F5E03D980, 16 bytes long.
 Data: < W='            > D8 57 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025F5E03DC00, 16 bytes long.
 Data: <P ='            > 50 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025F5E03D480, 16 bytes long.
 Data: <0 ='            > 30 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025F5E03D430, 16 bytes long.
 Data: <  ='            > E0 02 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025F5E03D9D0, 16 bytes long.
 Data: <  ='            > 10 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025F5E03D5C0, 16 bytes long.
 Data: <p ='            > 70 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025F5E03D8E0, 16 bytes long.
 Data: <  ;'            > 18 C0 3B 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>