Task 38638093

Name	p38_3_A24_A31_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-0-6-RND4661_2
Workunit	31583648
Created	30 Apr 2026, 1:00:39 UTC
Sent	30 Apr 2026, 1:00:56 UTC
Report deadline	5 May 2026, 1:00:56 UTC
Received	30 Apr 2026, 12:26:36 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	506008
Run time	10 hours 5 min 43 sec
CPU time	9 hours 24 min 41 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	6,572.74 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	621.90 MB
Peak swap size	2.91 GB
Peak disk usage	3.67 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:15:38 (52564): wrapper (7.9.26016): starting
02:15:38 (52564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
02:15:41 (52564): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:15:41 (52564): 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) : {3835168} normal block at 0x00000253E205BB60, 8 bytes long.
 Data: <    S   > 00 00 A4 E3 53 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833942} normal block at 0x00000253E3BA00C0, 1080 bytes long.
 Data: <                > F0 BE 00 00 CD CD CD CD B0 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000253E204FAF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:48:49 (48876): wrapper (7.9.26016): starting
07:48:49 (48876): 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
13:03:18 (48876): C:/Windows/system32/cmd.exe exited; CPU time 17714.687500
13:03:18 (48876): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 341261745 bytes.
Dumping objects ->
{1611} normal block at 0x000001C47DB64900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1600} normal block at 0x000001C47DB64970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1589} normal block at 0x000001C47DB64C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1578} normal block at 0x000001C47DB646D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1567} normal block at 0x000001C47DB64BA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1536} normal block at 0x000001C47DB50800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1525} normal block at 0x000001C47DB50760, 85 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) : {1522} normal block at 0x000001C47DB65420, 8 bytes long.
 Data: <  Q     > 00 00 51 7F C4 01 00 00 
{901} normal block at 0x000001C47DB4FA20, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{297} normal block at 0x000001C47DB660A0, 8 bytes long.
 Data: < f }    > C0 66 B6 7D C4 01 00 00 
{288} normal block at 0x000001C47DB4F900, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001C47DB65650, 16 bytes long.
 Data: < e }            > C8 65 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C47DB65F60, 16 bytes long.
 Data: < e }            > A0 65 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C47DB61450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001C47DB658D0, 16 bytes long.
 Data: <xe }            > 78 65 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C47DB65AB0, 16 bytes long.
 Data: <Pe }            > 50 65 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C47DB653D0, 16 bytes long.
 Data: <(e }            > 28 65 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C47DB65F10, 16 bytes long.
 Data: < e }            > 00 65 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C47DB64890, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001C47DB65EC0, 16 bytes long.
 Data: <x  }            > 78 F6 B4 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C47DB61B70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001C47DB65BA0, 16 bytes long.
 Data: <P  }            > 50 F6 B4 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C47DB65CE0, 16 bytes long.
 Data: <(  }            > 28 F6 B4 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C47DB65330, 16 bytes long.
 Data: <   }            > 00 F6 B4 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C47DB66230, 16 bytes long.
 Data: <   }            > D8 F5 B4 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C47DB65E70, 16 bytes long.
 Data: <   }            > B0 F5 B4 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C47DB65380, 16 bytes long.
 Data: <   }            > 88 F5 B4 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C47DB61E70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001C47DB654C0, 16 bytes long.
 Data: <`  }            > 60 F5 B4 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C47DB4F560, 320 bytes long.
 Data: < T }    p  }    > C0 54 B6 7D C4 01 00 00 70 1E B6 7D C4 01 00 00 
{267} normal block at 0x000001C47DB65FB0, 16 bytes long.
 Data: < d }            > E0 64 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C47DB65920, 16 bytes long.
 Data: < d }            > B8 64 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C47DB61CF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001C47DB65B50, 16 bytes long.
 Data: < d }            > 90 64 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C47DB61F30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001C47DB65E20, 16 bytes long.
 Data: < c }            > D8 63 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C47DB65510, 16 bytes long.
 Data: < c }            > B0 63 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C47DB65C90, 16 bytes long.
 Data: < c }            > 88 63 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C47DB65A10, 16 bytes long.
 Data: <`c }            > 60 63 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C47DB66050, 16 bytes long.
 Data: <8c }            > 38 63 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C47DB65600, 16 bytes long.
 Data: < c }            > 10 63 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C47DB65A60, 16 bytes long.
 Data: <PJ }            > 50 4A B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C47DB64A50, 40 bytes long.
 Data: <`Z }       }    > 60 5A B6 7D C4 01 00 00 00 08 B5 7D C4 01 00 00 
{253} normal block at 0x000001C47DB65BF0, 16 bytes long.
 Data: < b }            > F0 62 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C47DB65D30, 16 bytes long.
 Data: < b }            > C8 62 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001C47DB61510, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001C47DB659C0, 16 bytes long.
 Data: < b }            > A0 62 B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001C47DB662A0, 992 bytes long.
 Data: < Y }       }    > C0 59 B6 7D C4 01 00 00 10 15 B6 7D C4 01 00 00 
{85} normal block at 0x000001C47DB61690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001C47DB5D5B0, 16 bytes long.
 Data: < M }            > D0 4D B6 7D C4 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001C47DB64DD0, 40 bytes long.
 Data: <   }       }    > B0 D5 B5 7D C4 01 00 00 90 16 B6 7D C4 01 00 00 
{62} normal block at 0x000001C47DB5D010, 16 bytes long.
 Data: <                > 80 EA F1 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C47DB5CDE0, 16 bytes long.
 Data: <@               > 40 E9 F1 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C47DB5CF20, 16 bytes long.
 Data: < W              > F8 57 EE A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C47DB5CD40, 16 bytes long.
 Data: < W              > D8 57 EE A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C47DB5D7E0, 16 bytes long.
 Data: <P               > 50 04 EE A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C47DB5CCA0, 16 bytes long.
 Data: <0               > 30 04 EE A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C47DB5CFC0, 16 bytes long.
 Data: <                > E0 02 EE A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C47DB5D920, 16 bytes long.
 Data: <                > 10 04 EE A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C47DB5D790, 16 bytes long.
 Data: <p               > 70 04 EE A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001C47DB5CE80, 16 bytes long.
 Data: <                > 18 C0 EC A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>