Task 38622916

Name	tnks2_A04_A22_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND8484_0
Workunit	31573604
Created	21 Apr 2026, 1:40:37 UTC
Sent	21 Apr 2026, 1:40:45 UTC
Report deadline	26 Apr 2026, 1:40:45 UTC
Received	21 Apr 2026, 5:19:38 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	652183
Run time	3 hours 5 min 26 sec
CPU time	2 hours 27 min 48 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	29,331.47 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	544.04 MB
Peak swap size	11.17 GB
Peak disk usage	2.99 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:45:19 (14020): wrapper (7.9.26016): starting
19:45:19 (14020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A22_0.pdb
QB_A04_A22_0.xml
QB_A04_A22.inpcrd
QB_A04_A22_input.yaml
QB_A04_A22.pdb
QB_A04_A22.prmtop
QB_A04_A22_sys.xml
run.bat
run.sh
19:45:20 (14020): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:45:20 (14020): 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\1\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\1\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) : {3835170} normal block at 0x0000024ACD9FD3E0, 8 bytes long.
 Data: <    J   > 00 00 DE CD 4A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000024ACD9ED690, 1080 bytes long.
 Data: <h               > 68 7F 00 00 CD CD CD CD AC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024ACD9F10C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:31:55 (3684): wrapper (7.9.26016): starting
22:31:55 (3684): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
23:19:09 (3684): C:/Windows/system32/cmd.exe exited; CPU time 2228.656250
23:19:09 (3684): 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: 49424824 bytes.
Dumping objects ->
{1604} normal block at 0x000001A16E5C4810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1593} normal block at 0x000001A16E5C4A40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1582} normal block at 0x000001A16E5C4730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1571} normal block at 0x000001A16E5C49D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1560} normal block at 0x000001A16E5C4960, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1529} normal block at 0x000001A16E5AEDF0, 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) : {1516} normal block at 0x000001A16E5C5490, 8 bytes long.
 Data: <   n    > 00 00 99 6E A1 01 00 00 
{305} normal block at 0x000001A16E5C6110, 8 bytes long.
 Data: <@f\n    > 40 66 5C 6E A1 01 00 00 
{296} normal block at 0x000001A16E5B2210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001A16E5C5C10, 16 bytes long.
 Data: <He\n            > 48 65 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A16E5C5EE0, 16 bytes long.
 Data: < e\n            > 20 65 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A16E5C0970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001A16E5C5D00, 16 bytes long.
 Data: < d\n            > F8 64 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A16E5C5BC0, 16 bytes long.
 Data: < d\n            > D0 64 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A16E5C5DF0, 16 bytes long.
 Data: < d\n            > A8 64 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A16E5C5B20, 16 bytes long.
 Data: < d\n            > 80 64 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A16E5C48F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001A16E5C53F0, 16 bytes long.
 Data: <  Zn            > C8 F1 5A 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A16E5C15D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001A16E5C53A0, 16 bytes long.
 Data: <  Zn            > A0 F1 5A 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A16E5C5A30, 16 bytes long.
 Data: <x Zn            > 78 F1 5A 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A16E5C5AD0, 16 bytes long.
 Data: <P Zn            > 50 F1 5A 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A16E5C5260, 16 bytes long.
 Data: <( Zn            > 28 F1 5A 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A16E5C5990, 16 bytes long.
 Data: <  Zn            > 00 F1 5A 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A16E5C56C0, 16 bytes long.
 Data: <  Zn            > D8 F0 5A 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A16E5C0730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001A16E5C54E0, 16 bytes long.
 Data: <  Zn            > B0 F0 5A 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A16E5AF0B0, 320 bytes long.
 Data: < T\n    0 \n    > E0 54 5C 6E A1 01 00 00 30 07 5C 6E A1 01 00 00 
{275} normal block at 0x000001A16E5C5440, 16 bytes long.
 Data: <`d\n            > 60 64 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A16E5C6160, 16 bytes long.
 Data: <8d\n            > 38 64 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A16E5C0DF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001A16E5C5620, 16 bytes long.
 Data: < d\n            > 10 64 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A16E5C1570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001A16E5C5A80, 16 bytes long.
 Data: <Xc\n            > 58 63 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A16E5C5F30, 16 bytes long.
 Data: <0c\n            > 30 63 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A16E5C5300, 16 bytes long.
 Data: < c\n            > 08 63 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A16E5C61B0, 16 bytes long.
 Data: < b\n            > E0 62 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A16E5C5940, 16 bytes long.
 Data: < b\n            > B8 62 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A16E5C5F80, 16 bytes long.
 Data: < b\n            > 90 62 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A16E5C5CB0, 16 bytes long.
 Data: < H\n            > 80 48 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A16E5C4880, 40 bytes long.
 Data: < \\n      Zn    > B0 5C 5C 6E A1 01 00 00 F0 ED 5A 6E A1 01 00 00 
{261} normal block at 0x000001A16E5C5350, 16 bytes long.
 Data: <pb\n            > 70 62 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A16E5C57B0, 16 bytes long.
 Data: <Hb\n            > 48 62 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A16E5C1390, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001A16E5C5B70, 16 bytes long.
 Data: < b\n            > 20 62 5C 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A16E5C6220, 992 bytes long.
 Data: <p[\n      \n    > 70 5B 5C 6E A1 01 00 00 90 13 5C 6E A1 01 00 00 
{93} normal block at 0x000001A16E5C12D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001A16E5BDDD0, 16 bytes long.
 Data: <0 Zn            > 30 C0 5A 6E A1 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A16E5AC030, 40 bytes long.
 Data: <  [n      \n    > D0 DD 5B 6E A1 01 00 00 D0 12 5C 6E A1 01 00 00 
{70} normal block at 0x000001A16E5BDCE0, 16 bytes long.
 Data: <                > 80 EA A6 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A16E5BD650, 16 bytes long.
 Data: <@               > 40 E9 A6 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A16E5BDA60, 16 bytes long.
 Data: < W              > F8 57 A3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A16E5BDA10, 16 bytes long.
 Data: < W              > D8 57 A3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A16E5BD010, 16 bytes long.
 Data: <P               > 50 04 A3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A16E5BCFC0, 16 bytes long.
 Data: <0               > 30 04 A3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A16E5BD970, 16 bytes long.
 Data: <                > E0 02 A3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A16E5BD9C0, 16 bytes long.
 Data: <                > 10 04 A3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A16E5BD380, 16 bytes long.
 Data: <p               > 70 04 A3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A16E5BD510, 16 bytes long.
 Data: <                > 18 C0 A1 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>