Task 38625167

Name	PTP1B_A07_A17_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND4912_0
Workunit	31575438
Created	23 Apr 2026, 10:29:50 UTC
Sent	23 Apr 2026, 10:30:02 UTC
Report deadline	28 Apr 2026, 10:30:02 UTC
Received	23 Apr 2026, 16:24:49 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	606655
Run time	2 hours 11 min 9 sec
CPU time	2 hours 8 min 8 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	48,746.79 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	575.81 MB
Peak swap size	11.30 GB
Peak disk usage	2.99 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:56:38 (23916): wrapper (7.9.26016): starting
12:56:38 (23916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A17_0.pdb
QB_A07_A17_0.xml
QB_A07_A17.inpcrd
QB_A07_A17_input.yaml
QB_A07_A17.pdb
QB_A07_A17.prmtop
QB_A07_A17_sys.xml
run.bat
run.sh
12:56:39 (23916): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:56:39 (23916): 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.
13:00:39 (21900): wrapper (7.9.26016): starting
13:00:39 (21900): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1482} normal block at 0x000001E62FBF5B20, 8 bytes long.
 Data: <   /    > 00 00 FF 2F E6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001E62FBF6780, 1080 bytes long.
 Data: < T      \       > FC 54 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00 
Object dump complete.
15:47:17 (4740): wrapper (7.9.26016): starting
15:47:17 (4740): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1482} normal block at 0x000001EAB5B45370, 8 bytes long.
 Data: <  Y     > 00 00 59 B7 EA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001EAB5B46160, 1080 bytes long.
 Data: <t%              > 74 25 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
16:13:22 (19448): wrapper (7.9.26016): starting
16:13:22 (19448): 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
18:24:30 (19448): C:/Windows/system32/cmd.exe exited; CPU time 7688.484375
18:24:30 (19448): 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: 128410147 bytes.
Dumping objects ->
{1571} normal block at 0x000001E2BC084B10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1560} normal block at 0x000001E2BC084BF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1549} normal block at 0x000001E2BC084950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1538} normal block at 0x000001E2BC084E20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1527} normal block at 0x000001E2BC084870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1496} normal block at 0x000001E2BC06FCC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1485} normal block at 0x000001E2BC071860, 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) : {1482} normal block at 0x000001E2BC086200, 8 bytes long.
 Data: <        > 00 00 00 BC E2 01 00 00 
{885} normal block at 0x000001E2BC06C380, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{308} normal block at 0x000001E2BC085620, 8 bytes long.
 Data: < g      > 80 67 08 BC E2 01 00 00 
{299} normal block at 0x000001E2BC0726D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001E2BC0856C0, 16 bytes long.
 Data: < f              > 88 66 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E2BC085DA0, 16 bytes long.
 Data: <`f              > 60 66 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E2BC0812F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001E2BC085850, 16 bytes long.
 Data: <8f              > 38 66 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E2BC085940, 16 bytes long.
 Data: < f              > 10 66 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E2BC085670, 16 bytes long.
 Data: < e              > E8 65 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E2BC0853F0, 16 bytes long.
 Data: < e              > C0 65 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E2BC0848E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001E2BC085BC0, 16 bytes long.
 Data: <                > 98 F8 06 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E2BC080C90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001E2BC086160, 16 bytes long.
 Data: <p               > 70 F8 06 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E2BC085B20, 16 bytes long.
 Data: <H               > 48 F8 06 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E2BC085580, 16 bytes long.
 Data: <                > 20 F8 06 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E2BC086070, 16 bytes long.
 Data: <                > F8 F7 06 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E2BC085D50, 16 bytes long.
 Data: <                > D0 F7 06 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E2BC086250, 16 bytes long.
 Data: <                > A8 F7 06 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E2BC080D50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001E2BC086110, 16 bytes long.
 Data: <                > 80 F7 06 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E2BC06F780, 320 bytes long.
 Data: < a      P       > 10 61 08 BC E2 01 00 00 50 0D 08 BC E2 01 00 00 
{278} normal block at 0x000001E2BC085B70, 16 bytes long.
 Data: < e              > A0 65 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E2BC085E90, 16 bytes long.
 Data: <xe              > 78 65 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E2BC081650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001E2BC0854E0, 16 bytes long.
 Data: <Pe              > 50 65 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E2BC080BD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001E2BC085AD0, 16 bytes long.
 Data: < d              > 98 64 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E2BC0859E0, 16 bytes long.
 Data: <pd              > 70 64 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E2BC0861B0, 16 bytes long.
 Data: <Hd              > 48 64 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E2BC085710, 16 bytes long.
 Data: < d              > 20 64 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E2BC085440, 16 bytes long.
 Data: < c              > F8 63 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E2BC085D00, 16 bytes long.
 Data: < c              > D0 63 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E2BC0855D0, 16 bytes long.
 Data: <@M              > 40 4D 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E2BC084D40, 40 bytes long.
 Data: < U              > D0 55 08 BC E2 01 00 00 C0 FC 06 BC E2 01 00 00 
{264} normal block at 0x000001E2BC0860C0, 16 bytes long.
 Data: < c              > B0 63 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E2BC085DF0, 16 bytes long.
 Data: < c              > 88 63 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E2BC081230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001E2BC085A80, 16 bytes long.
 Data: <`c              > 60 63 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E2BC086360, 992 bytes long.
 Data: < Z      0       > 80 5A 08 BC E2 01 00 00 30 12 08 BC E2 01 00 00 
{96} normal block at 0x000001E2BC080F30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001E2BC07DBE0, 16 bytes long.
 Data: <`               > 60 07 08 BC E2 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001E2BC080760, 40 bytes long.
 Data: <        0       > E0 DB 07 BC E2 01 00 00 30 0F 08 BC E2 01 00 00 
{73} normal block at 0x000001E2BC07D4B0, 16 bytes long.
 Data: <  @             > 80 EA 40 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E2BC07D960, 16 bytes long.
 Data: <@ @             > 40 E9 40 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E2BC07D870, 16 bytes long.
 Data: < W=             > F8 57 3D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E2BC07D0F0, 16 bytes long.
 Data: < W=             > D8 57 3D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E2BC07DB90, 16 bytes long.
 Data: <P =             > 50 04 3D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E2BC07D460, 16 bytes long.
 Data: <0 =             > 30 04 3D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E2BC07D780, 16 bytes long.
 Data: <  =             > E0 02 3D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E2BC07D370, 16 bytes long.
 Data: <  =             > 10 04 3D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E2BC07DD70, 16 bytes long.
 Data: <p =             > 70 04 3D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E2BC07DF00, 16 bytes long.
 Data: <  ;             > 18 C0 3B 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>