Task 38617676

Name	p38_2_A32_A26_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND4251_0
Workunit	31569294
Created	18 Apr 2026, 6:22:48 UTC
Sent	18 Apr 2026, 6:22:52 UTC
Report deadline	23 Apr 2026, 6:22:52 UTC
Received	18 Apr 2026, 12:13:45 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651949
Run time	5 hours 12 min 54 sec
CPU time	5 hours 12 min 54 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	7,318.23 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	677.88 MB
Peak swap size	3.74 GB
Peak disk usage	3.10 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:40:26 (10104): wrapper (7.9.26016): starting
09:40:26 (10104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A26_0.pdb
QB_A32_A26_0.xml
QB_A32_A26.inpcrd
QB_A32_A26_input.yaml
QB_A32_A26.pdb
QB_A32_A26.prmtop
QB_A32_A26_sys.xml
run.bat
run.sh
09:40:27 (10104): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:40:27 (10104): 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) : {3835143} normal block at 0x000001B168317010, 8 bytes long.
 Data: <  /h    > 00 00 2F 68 B1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833937} normal block at 0x000001B1683FE5F0, 1080 bytes long.
 Data: < D              > C4 44 00 00 CD CD CD CD F0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x000001B16831C100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:51:48 (16484): wrapper (7.9.26016): starting
09:51:48 (16484): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1497} normal block at 0x000001EB82F93520, 8 bytes long.
 Data: <        > 00 00 98 84 EB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x000001EB82F94680, 1080 bytes long.
 Data: <\       H       > 5C 1A 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
10:02:53 (16248): wrapper (7.9.26016): starting
10:02:53 (16248): 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
15:13:29 (16248): C:/Windows/system32/cmd.exe exited; CPU time 18774.906250
15:13:29 (16248): 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: 240349854 bytes.
Dumping objects ->
{1585} normal block at 0x000001F50B831900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1574} normal block at 0x000001F50B831430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x000001F50B831890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1552} normal block at 0x000001F50B831A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1541} normal block at 0x000001F50B8319E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1510} normal block at 0x000001F50B815B20, 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) : {1497} normal block at 0x000001F50B8342C0, 8 bytes long.
 Data: <        > 00 00 80 0B F5 01 00 00 
{292} normal block at 0x000001F50B834E00, 8 bytes long.
 Data: <pT      > 70 54 83 0B F5 01 00 00 
{283} normal block at 0x000001F50B81ABB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{282} normal block at 0x000001F50B834450, 16 bytes long.
 Data: <xS              > 78 53 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F50B834E50, 16 bytes long.
 Data: <PS              > 50 53 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F50B82DC60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{279} normal block at 0x000001F50B834D60, 16 bytes long.
 Data: <(S              > 28 53 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F50B834F90, 16 bytes long.
 Data: < S              > 00 53 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F50B8344F0, 16 bytes long.
 Data: < R              > D8 52 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F50B834D10, 16 bytes long.
 Data: < R              > B0 52 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F50B831970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{274} normal block at 0x000001F50B834CC0, 16 bytes long.
 Data: < Z              > B8 5A 81 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F50B82DA20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{272} normal block at 0x000001F50B834C20, 16 bytes long.
 Data: < Z              > 90 5A 81 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F50B834BD0, 16 bytes long.
 Data: <hZ              > 68 5A 81 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F50B834400, 16 bytes long.
 Data: <@Z              > 40 5A 81 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F50B834C70, 16 bytes long.
 Data: < Z              > 18 5A 81 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F50B834B30, 16 bytes long.
 Data: < Y              > F0 59 81 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F50B8349A0, 16 bytes long.
 Data: < Y              > C8 59 81 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F50B82DC00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{264} normal block at 0x000001F50B834950, 16 bytes long.
 Data: < Y              > A0 59 81 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F50B8159A0, 320 bytes long.
 Data: <PI              > 50 49 83 0B F5 01 00 00 00 DC 82 0B F5 01 00 00 
{262} normal block at 0x000001F50B8347C0, 16 bytes long.
 Data: < R              > 90 52 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F50B834680, 16 bytes long.
 Data: <hR              > 68 52 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F50B82D960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{259} normal block at 0x000001F50B834A90, 16 bytes long.
 Data: <@R              > 40 52 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F50B82DA80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{257} normal block at 0x000001F50B8349F0, 16 bytes long.
 Data: < Q              > 88 51 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F50B8343B0, 16 bytes long.
 Data: <`Q              > 60 51 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F50B834770, 16 bytes long.
 Data: <8Q              > 38 51 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F50B834AE0, 16 bytes long.
 Data: < Q              > 10 51 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F50B834720, 16 bytes long.
 Data: < P              > E8 50 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F50B8344A0, 16 bytes long.
 Data: < P              > C0 50 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F50B834FE0, 16 bytes long.
 Data: <                > F0 15 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001F50B8315F0, 40 bytes long.
 Data: < O       [      > E0 4F 83 0B F5 01 00 00 20 5B 81 0B F5 01 00 00 
{248} normal block at 0x000001F50B834900, 16 bytes long.
 Data: < P              > A0 50 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001F50B834DB0, 16 bytes long.
 Data: <xP              > 78 50 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{246} normal block at 0x000001F50B82DB40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{245} normal block at 0x000001F50B834A40, 16 bytes long.
 Data: <PP              > 50 50 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{244} normal block at 0x000001F50B835050, 992 bytes long.
 Data: <@J      @       > 40 4A 83 0B F5 01 00 00 40 DB 82 0B F5 01 00 00 
{80} normal block at 0x000001F50B82D660, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{79} normal block at 0x000001F50B827A40, 16 bytes long.
 Data: <0               > 30 1B 83 0B F5 01 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001F50B831B30, 40 bytes long.
 Data: <@z      `       > 40 7A 82 0B F5 01 00 00 60 D6 82 0B F5 01 00 00 
{57} normal block at 0x000001F50B827860, 16 bytes long.
 Data: <                > 80 EA 80 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F50B8274A0, 16 bytes long.
 Data: <@               > 40 E9 80 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F50B8279F0, 16 bytes long.
 Data: < W}             > F8 57 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F50B827C20, 16 bytes long.
 Data: < W}             > D8 57 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F50B827720, 16 bytes long.
 Data: <P }             > 50 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001F50B827220, 16 bytes long.
 Data: <0 }             > 30 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001F50B8276D0, 16 bytes long.
 Data: <  }             > E0 02 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{50} normal block at 0x000001F50B8277C0, 16 bytes long.
 Data: <  }             > 10 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{49} normal block at 0x000001F50B827450, 16 bytes long.
 Data: <p }             > 70 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{48} normal block at 0x000001F50B827680, 16 bytes long.
 Data: <  {             > 18 C0 7B 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>