Task 38642648

Name	p38_3_A29_A01_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND9042_0
Workunit	31589329
Created	6 May 2026, 17:49:36 UTC
Sent	6 May 2026, 17:49:43 UTC
Report deadline	11 May 2026, 17:49:43 UTC
Received	7 May 2026, 10:18:50 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	593262
Run time	4 hours 2 min 47 sec
CPU time	3 hours 52 min 49 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	51,080.65 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	692.82 MB
Peak swap size	9.99 GB
Peak disk usage	3.24 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:51:21 (53820): wrapper (7.9.26016): starting
19:51:21 (53820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
19:51:22 (53820): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:51:22 (53820): 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\20\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\20\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) : {3835179} normal block at 0x000001ED0BE6EA30, 8 bytes long.
 Data: <  :     > 00 00 3A 0C ED 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001ED0DCB1920, 1080 bytes long.
 Data: <        P       > C8 D0 00 00 CD CD CD CD 50 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001ED0BE62280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:15:54 (41212): wrapper (7.9.26016): starting
08:15:54 (41212): 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\20\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
12:17:24 (41212): C:/Windows/system32/cmd.exe exited; CPU time 13969.500000
12:17:24 (41212): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 305081854 bytes.
Dumping objects ->
{1615} normal block at 0x000001FC1AA37130, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1604} normal block at 0x000001FC1AA370C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1593} normal block at 0x000001FC1AA37600, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1582} normal block at 0x000001FC1AA37520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1571} normal block at 0x000001FC1AA376E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1540} normal block at 0x000001FC1AA240F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1529} normal block at 0x000001FC1AA24C90, 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) : {1526} normal block at 0x000001FC1AA3AAD0, 8 bytes long.
 Data: <  S     > 00 00 53 1C FC 01 00 00 
{905} normal block at 0x000001FC1AA23C20, 85 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 0x000001FC1AA3A940, 8 bytes long.
 Data: <0       > 30 BC A3 1A FC 01 00 00 
{295} normal block at 0x000001FC1AA25C20, 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 0x000001FC1AA3B1B0, 16 bytes long.
 Data: <8               > 38 BB A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FC1AA3B160, 16 bytes long.
 Data: <                > 10 BB A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FC1AA34E00, 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 0x000001FC1AA3B200, 16 bytes long.
 Data: <                > E8 BA A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FC1AA3A850, 16 bytes long.
 Data: <                > C0 BA A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FC1AA3B110, 16 bytes long.
 Data: <                > 98 BA A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FC1AA3B750, 16 bytes long.
 Data: <p               > 70 BA A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FC1AA37670, 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 0x000001FC1AA3B0C0, 16 bytes long.
 Data: <8*              > 38 2A A2 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FC1AA356A0, 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 0x000001FC1AA3B070, 16 bytes long.
 Data: < *              > 10 2A A2 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FC1AA3B020, 16 bytes long.
 Data: < )              > E8 29 A2 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FC1AA3B6B0, 16 bytes long.
 Data: < )              > C0 29 A2 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FC1AA3AF80, 16 bytes long.
 Data: < )              > 98 29 A2 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FC1AA3AD50, 16 bytes long.
 Data: <p)              > 70 29 A2 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FC1AA3AFD0, 16 bytes long.
 Data: <H)              > 48 29 A2 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FC1AA34FE0, 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 0x000001FC1AA3B660, 16 bytes long.
 Data: < )              > 20 29 A2 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC1AA22920, 320 bytes long.
 Data: <`        O      > 60 B6 A3 1A FC 01 00 00 E0 4F A3 1A FC 01 00 00 
{274} normal block at 0x000001FC1AA3AF30, 16 bytes long.
 Data: <P               > 50 BA A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FC1AA3AC10, 16 bytes long.
 Data: <(               > 28 BA A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FC1AA35160, 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 0x000001FC1AA3B480, 16 bytes long.
 Data: <                > 00 BA A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC1AA35220, 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 0x000001FC1AA3AE90, 16 bytes long.
 Data: <H               > 48 B9 A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FC1AA3B610, 16 bytes long.
 Data: <                > 20 B9 A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FC1AA3AA30, 16 bytes long.
 Data: <                > F8 B8 A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FC1AA3ABC0, 16 bytes long.
 Data: <                > D0 B8 A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FC1AA3ACB0, 16 bytes long.
 Data: <                > A8 B8 A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FC1AA3B250, 16 bytes long.
 Data: <                > 80 B8 A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FC1AA3AC60, 16 bytes long.
 Data: <`s              > 60 73 A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FC1AA37360, 40 bytes long.
 Data: <`        @      > 60 AC A3 1A FC 01 00 00 F0 40 A2 1A FC 01 00 00 
{260} normal block at 0x000001FC1AA3B430, 16 bytes long.
 Data: <`               > 60 B8 A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FC1AA3B340, 16 bytes long.
 Data: <8               > 38 B8 A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FC1AA353A0, 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 0x000001FC1AA3B5C0, 16 bytes long.
 Data: <                > 10 B8 A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FC1AA3B810, 992 bytes long.
 Data: <         S      > C0 B5 A3 1A FC 01 00 00 A0 53 A3 1A FC 01 00 00 
{92} normal block at 0x000001FC1AA35040, 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 0x000001FC1AA2EC20, 16 bytes long.
 Data: <Pp              > 50 70 A3 1A FC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FC1AA37050, 40 bytes long.
 Data: <        @P      > 20 EC A2 1A FC 01 00 00 40 50 A3 1A FC 01 00 00 
{69} normal block at 0x000001FC1AA2F6C0, 16 bytes long.
 Data: <                > 80 EA AC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FC1AA2EAE0, 16 bytes long.
 Data: <@               > 40 E9 AC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FC1AA2F4E0, 16 bytes long.
 Data: < W              > F8 57 A9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FC1AA2F7B0, 16 bytes long.
 Data: < W              > D8 57 A9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FC1AA2F1C0, 16 bytes long.
 Data: <P               > 50 04 A9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FC1AA2EBD0, 16 bytes long.
 Data: <0               > 30 04 A9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FC1AA2ECC0, 16 bytes long.
 Data: <                > E0 02 A9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FC1AA2EEA0, 16 bytes long.
 Data: <                > 10 04 A9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FC1AA2EB80, 16 bytes long.
 Data: <p               > 70 04 A9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FC1AA2F350, 16 bytes long.
 Data: <                > 18 C0 A7 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>