Task 38612928

Name	hif2a_A28_A15_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND6152_0
Workunit	31565484
Created	16 Apr 2026, 13:34:27 UTC
Sent	16 Apr 2026, 13:34:29 UTC
Report deadline	21 Apr 2026, 13:34:29 UTC
Received	16 Apr 2026, 17:41:57 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	624241
Run time	2 hours 16 min 35 sec
CPU time	2 hours 7 min 26 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	20,321.60 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	433.80 MB
Peak swap size	8.03 GB
Peak disk usage	2.90 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:56:29 (4192): wrapper (7.9.26016): starting
16:56:29 (4192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
16:56:30 (4192): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:56:30 (4192): 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) : {3835136} normal block at 0x000002632812FFA0, 8 bytes long.
 Data: <   )c   > 00 00 B6 29 63 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002632811DD40, 1080 bytes long.
 Data: < 0              > 10 30 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026328120BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:17:09 (4192): wrapper (7.9.26016): starting
17:17:09 (4192): 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
19:33:42 (4192): C:/Windows/system32/cmd.exe exited; CPU time 7646.078125
19:33:42 (4192): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 98603480 bytes.
Dumping objects ->
{1572} normal block at 0x000001B81C7D69D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1561} normal block at 0x000001B81C7D6570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1550} normal block at 0x000001B81C7D6B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1539} normal block at 0x000001B81C7D6500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1528} normal block at 0x000001B81C7D6960, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1497} normal block at 0x000001B81C7BFCA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1486} normal block at 0x000001B81C7BE5A0, 141 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) : {1483} normal block at 0x000001B81C7D4940, 8 bytes long.
 Data: <  1     > 00 00 31 1E B8 01 00 00 
{886} normal block at 0x000001B81C7CF7C0, 141 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 0x000001B81C7D4FD0, 8 bytes long.
 Data: <0`}     > 30 60 7D 1C B8 01 00 00 
{295} normal block at 0x000001B81C7C1A50, 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 0x000001B81C7D4CB0, 16 bytes long.
 Data: <8_}             > 38 5F 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B81C7D5660, 16 bytes long.
 Data: < _}             > 10 5F 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B81C7D1770, 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 0x000001B81C7D4B20, 16 bytes long.
 Data: < ^}             > E8 5E 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B81C7D52A0, 16 bytes long.
 Data: < ^}             > C0 5E 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B81C7D4EE0, 16 bytes long.
 Data: < ^}             > 98 5E 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B81C7D5250, 16 bytes long.
 Data: <p^}             > 70 5E 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B81C7BF0D0, 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 0x000001B81C7D51B0, 16 bytes long.
 Data: <h {             > 68 F0 7B 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B81C7D12F0, 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 0x000001B81C7D57A0, 16 bytes long.
 Data: <@ {             > 40 F0 7B 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B81C7D5340, 16 bytes long.
 Data: <  {             > 18 F0 7B 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B81C7D4F80, 16 bytes long.
 Data: <  {             > F0 EF 7B 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B81C7D4E90, 16 bytes long.
 Data: <  {             > C8 EF 7B 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B81C7D4DA0, 16 bytes long.
 Data: <  {             > A0 EF 7B 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B81C7D4F30, 16 bytes long.
 Data: <x {             > 78 EF 7B 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B81C7D17D0, 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 0x000001B81C7D48F0, 16 bytes long.
 Data: <P {             > 50 EF 7B 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B81C7BEF50, 320 bytes long.
 Data: < H}       }     > F0 48 7D 1C B8 01 00 00 D0 17 7D 1C B8 01 00 00 
{274} normal block at 0x000001B81C7D5200, 16 bytes long.
 Data: <P^}             > 50 5E 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B81C7D4DF0, 16 bytes long.
 Data: <(^}             > 28 5E 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B81C7D1050, 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 0x000001B81C7D53E0, 16 bytes long.
 Data: < ^}             > 00 5E 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B81C7D16B0, 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 0x000001B81C7D50C0, 16 bytes long.
 Data: <H]}             > 48 5D 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B81C7D5110, 16 bytes long.
 Data: < ]}             > 20 5D 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B81C7D4B70, 16 bytes long.
 Data: < \}             > F8 5C 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B81C7D5480, 16 bytes long.
 Data: < \}             > D0 5C 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B81C7D55C0, 16 bytes long.
 Data: < \}             > A8 5C 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B81C7D4E40, 16 bytes long.
 Data: < \}             > 80 5C 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B81C7D5570, 16 bytes long.
 Data: <0 {             > 30 C8 7B 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B81C7BC830, 40 bytes long.
 Data: <pU}       {     > 70 55 7D 1C B8 01 00 00 A0 FC 7B 1C B8 01 00 00 
{260} normal block at 0x000001B81C7D4AD0, 16 bytes long.
 Data: <`\}             > 60 5C 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B81C7D4D50, 16 bytes long.
 Data: <8\}             > 38 5C 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B81C7D0F90, 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 0x000001B81C7D4D00, 16 bytes long.
 Data: < \}             > 10 5C 7D 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B81C7D5C10, 992 bytes long.
 Data: < M}       }     > 00 4D 7D 1C B8 01 00 00 90 0F 7D 1C B8 01 00 00 
{92} normal block at 0x000001B81C7D0C30, 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 0x000001B81C7CFF60, 16 bytes long.
 Data: <  {             > C0 BA 7B 1C B8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B81C7BBAC0, 40 bytes long.
 Data: <` |     0 }     > 60 FF 7C 1C B8 01 00 00 30 0C 7D 1C B8 01 00 00 
{69} normal block at 0x000001B81C7CFD80, 16 bytes long.
 Data: <                > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B81C7CFD30, 16 bytes long.
 Data: <@               > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B81C7CFB00, 16 bytes long.
 Data: < W}             > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B81C7D0000, 16 bytes long.
 Data: < W}             > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B81C7D00F0, 16 bytes long.
 Data: <P }             > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B81C7D00A0, 16 bytes long.
 Data: <0 }             > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B81C7D0050, 16 bytes long.
 Data: <  }             > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B81C7CFE70, 16 bytes long.
 Data: <  }             > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B81C7CFBA0, 16 bytes long.
 Data: <p }             > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B81C7D0370, 16 bytes long.
 Data: <  {             > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>