Task 38626062

Name	PTP1B_A20_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-4-6-RND4398_0
Workunit	31576170
Created	24 Apr 2026, 8:49:22 UTC
Sent	24 Apr 2026, 8:49:29 UTC
Report deadline	29 Apr 2026, 8:49:29 UTC
Received	24 Apr 2026, 14:45:04 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651905
Run time	4 hours 21 min 44 sec
CPU time	3 hours 44 min 57 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	595.39 MB
Peak swap size	6.76 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:25:31 (32384): wrapper (7.9.26016): starting
12:25:31 (32384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
run.bat
run.sh
12:25:32 (32384): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:25:32 (32384): 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 0x0000012352DFCFA0, 8 bytes long.
 Data: <   R#   > 00 00 DA 52 23 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000012354A61ED0, 1080 bytes long.
 Data: < s      (       > DC 73 00 00 CD CD CD CD 28 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000012352DF0B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:35:11 (2956): wrapper (7.9.26016): starting
14:35:11 (2956): 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
17:44:36 (2956): C:/Windows/system32/cmd.exe exited; CPU time 9982.125000
17:44:36 (2956): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 144946396 bytes.
Dumping objects ->
{1897} normal block at 0x0000024E565C3B20, 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 0x0000024E565C3810, 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 0x0000024E565C3A40, 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 0x0000024E565C35E0, 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 0x0000024E565C38F0, 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 0x0000024E565B1320, 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 0x0000024E565ADA20, 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 0x0000024E565C5030, 8 bytes long.
 Data: <   VN   > 00 00 AA 56 4E 02 00 00 
{1035} normal block at 0x0000024E565AB380, 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 0x0000024E565C4860, 8 bytes long.
 Data: <`U\VN   > 60 55 5C 56 4E 02 00 00 
{294} normal block at 0x0000024E565AEE60, 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 0x0000024E565C42C0, 16 bytes long.
 Data: <hT\VN           > 68 54 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024E565C4AE0, 16 bytes long.
 Data: <@T\VN           > 40 54 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024E565C1320, 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 0x0000024E565C4F90, 16 bytes long.
 Data: < T\VN           > 18 54 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024E565C43B0, 16 bytes long.
 Data: < S\VN           > F0 53 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024E565C4220, 16 bytes long.
 Data: < S\VN           > C8 53 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024E565C4400, 16 bytes long.
 Data: < S\VN           > A0 53 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024E565C37A0, 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 0x0000024E565C4B80, 16 bytes long.
 Data: <  ZVN           > 18 B3 5A 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024E565C0A80, 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 0x0000024E565C4360, 16 bytes long.
 Data: <  ZVN           > F0 B2 5A 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024E565C4540, 16 bytes long.
 Data: <  ZVN           > C8 B2 5A 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024E565C4A40, 16 bytes long.
 Data: <  ZVN           > A0 B2 5A 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024E565C4FE0, 16 bytes long.
 Data: <x ZVN           > 78 B2 5A 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024E565C41D0, 16 bytes long.
 Data: <P ZVN           > 50 B2 5A 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024E565C4770, 16 bytes long.
 Data: <( ZVN           > 28 B2 5A 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024E565C0FC0, 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 0x0000024E565C4180, 16 bytes long.
 Data: <  ZVN           > 00 B2 5A 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024E565AB200, 320 bytes long.
 Data: < A\VN     \VN   > 80 41 5C 56 4E 02 00 00 C0 0F 5C 56 4E 02 00 00 
{273} normal block at 0x0000024E565C4EF0, 16 bytes long.
 Data: < S\VN           > 80 53 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024E565C4D10, 16 bytes long.
 Data: <XS\VN           > 58 53 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024E565C12C0, 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 0x0000024E565C4310, 16 bytes long.
 Data: <0S\VN           > 30 53 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024E565C0540, 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 0x0000024E565C49A0, 16 bytes long.
 Data: <xR\VN           > 78 52 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024E565C4BD0, 16 bytes long.
 Data: <PR\VN           > 50 52 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024E565C4720, 16 bytes long.
 Data: <(R\VN           > 28 52 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024E565C4EA0, 16 bytes long.
 Data: < R\VN           > 00 52 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024E565C4F40, 16 bytes long.
 Data: < Q\VN           > D8 51 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024E565C4630, 16 bytes long.
 Data: < Q\VN           > B0 51 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024E565C4E50, 16 bytes long.
 Data: < 6\VN           > C0 36 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024E565C36C0, 40 bytes long.
 Data: <PN\VN     [VN   > 50 4E 5C 56 4E 02 00 00 20 13 5B 56 4E 02 00 00 
{259} normal block at 0x0000024E565C46D0, 16 bytes long.
 Data: < Q\VN           > 90 51 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024E565C44A0, 16 bytes long.
 Data: <hQ\VN           > 68 51 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024E565C0600, 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 0x0000024E565C44F0, 16 bytes long.
 Data: <@Q\VN           > 40 51 5C 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024E565C5140, 992 bytes long.
 Data: < D\VN     \VN   > F0 44 5C 56 4E 02 00 00 00 06 5C 56 4E 02 00 00 
{91} normal block at 0x0000024E565C0C00, 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 0x0000024E565BCDB0, 16 bytes long.
 Data: <  [VN           > 00 00 5B 56 4E 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024E565B0000, 40 bytes long.
 Data: <  [VN     \VN   > B0 CD 5B 56 4E 02 00 00 00 0C 5C 56 4E 02 00 00 
{68} normal block at 0x0000024E565BD120, 16 bytes long.
 Data: <  @'            > 80 EA 40 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024E565BCF40, 16 bytes long.
 Data: <@ @'            > 40 E9 40 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024E565BD030, 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 0x0000024E565BD300, 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 0x0000024E565BD4E0, 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 0x0000024E565BD940, 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 0x0000024E565BD620, 16 bytes long.
 Data: <  ='            > E0 02 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024E565BD0D0, 16 bytes long.
 Data: <  ='            > 10 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024E565BD080, 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 0x0000024E565BD800, 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>
]]>