Task 38639790

Name	tnks2_A07_A03_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND7041_0
Workunit	31587286
Created	1 May 2026, 1:29:47 UTC
Sent	1 May 2026, 1:29:57 UTC
Report deadline	6 May 2026, 1:29:57 UTC
Received	1 May 2026, 10:20:32 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	641051
Run time	2 hours 13 min 12 sec
CPU time	2 hours 13 min 12 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	53,462.00 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	546.15 MB
Peak swap size	12.77 GB
Peak disk usage	4.07 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:24:45 (21784): wrapper (7.9.26016): starting
03:24:45 (21784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A03_0.pdb
QB_A07_A03_0.xml
QB_A07_A03.inpcrd
QB_A07_A03_input.yaml
QB_A07_A03.pdb
QB_A07_A03.prmtop
QB_A07_A03_sys.xml
run.bat
run.sh
03:24:46 (21784): Library/usr/bin/tar.exe exited; CPU time 0.031250
03:24:46 (21784): 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\32\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\32\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) : {3835107} normal block at 0x0000024555AECC50, 8 bytes long.
 Data: <   UE   > 00 00 A0 55 45 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000024557D910A0, 1080 bytes long.
 Data: < 3              > B0 33 00 00 CD CD CD CD E0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024555AE05A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
04:17:04 (21932): wrapper (7.9.26016): starting
04:17:04 (21932): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001B18F814DA0, 8 bytes long.
 Data: <  \     > 00 00 5C 8F B1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001B18F815EB0, 1080 bytes long.
 Data: < (              > CC 28 00 00 CD CD CD CD D8 01 00 00 00 00 00 00 
Object dump complete.
04:40:00 (15848): wrapper (7.9.26016): starting
04:40:00 (15848): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
06:18:45 (15848): C:/Windows/system32/cmd.exe exited; CPU time 6034.531250
06:18:45 (15848): 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: 111510223 bytes.
Dumping objects ->
{1541} normal block at 0x000001F3851940F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x000001F385194240, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1519} normal block at 0x000001F385194470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1508} normal block at 0x000001F385193FA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1497} normal block at 0x000001F385193F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1466} normal block at 0x000001F385180AD0, 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) : {1453} normal block at 0x000001F385195340, 8 bytes long.
 Data: <        > 00 00 F7 84 F3 01 00 00 
{305} normal block at 0x000001F3851956B0, 8 bytes long.
 Data: < ^      > B0 5E 19 85 F3 01 00 00 
{296} normal block at 0x000001F3851881A0, 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 0x000001F385194F80, 16 bytes long.
 Data: < ]              > B8 5D 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F385194F30, 16 bytes long.
 Data: < ]              > 90 5D 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F3851906F0, 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 0x000001F385194C10, 16 bytes long.
 Data: <h]              > 68 5D 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F385194BC0, 16 bytes long.
 Data: <@]              > 40 5D 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F385194DA0, 16 bytes long.
 Data: < ]              > 18 5D 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F385194EE0, 16 bytes long.
 Data: < \              > F0 5C 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F385194010, 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 0x000001F385195A20, 16 bytes long.
 Data: <(               > 28 EB 17 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F385190330, 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 0x000001F3851959D0, 16 bytes long.
 Data: <                > 00 EB 17 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F385195200, 16 bytes long.
 Data: <                > D8 EA 17 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F385194CB0, 16 bytes long.
 Data: <                > B0 EA 17 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F385194DF0, 16 bytes long.
 Data: <                > 88 EA 17 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F385195750, 16 bytes long.
 Data: <`               > 60 EA 17 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F3851954D0, 16 bytes long.
 Data: <8               > 38 EA 17 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F3851907B0, 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 0x000001F385194D00, 16 bytes long.
 Data: <                > 10 EA 17 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F38517EA10, 320 bytes long.
 Data: < M              > 00 4D 19 85 F3 01 00 00 B0 07 19 85 F3 01 00 00 
{275} normal block at 0x000001F385194E90, 16 bytes long.
 Data: < \              > D0 5C 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F385194C60, 16 bytes long.
 Data: < \              > A8 5C 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F38518FDF0, 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 0x000001F385194B70, 16 bytes long.
 Data: < \              > 80 5C 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F385190210, 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 0x000001F385194B20, 16 bytes long.
 Data: < [              > C8 5B 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F385195890, 16 bytes long.
 Data: < [              > A0 5B 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F385194AD0, 16 bytes long.
 Data: <x[              > 78 5B 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F385194E40, 16 bytes long.
 Data: <P[              > 50 5B 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F3851951B0, 16 bytes long.
 Data: <([              > 28 5B 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F385195160, 16 bytes long.
 Data: < [              > 00 5B 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F385195980, 16 bytes long.
 Data: < A              > D0 41 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F3851941D0, 40 bytes long.
 Data: < Y              > 80 59 19 85 F3 01 00 00 D0 0A 18 85 F3 01 00 00 
{261} normal block at 0x000001F3851957F0, 16 bytes long.
 Data: < Z              > E0 5A 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F3851957A0, 16 bytes long.
 Data: < Z              > B8 5A 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F3851903F0, 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 0x000001F385195700, 16 bytes long.
 Data: < Z              > 90 5A 19 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F385195A90, 992 bytes long.
 Data: < W              > 00 57 19 85 F3 01 00 00 F0 03 19 85 F3 01 00 00 
{93} normal block at 0x000001F385190690, 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 0x000001F38518CAC0, 16 bytes long.
 Data: <                > E0 C0 17 85 F3 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F38517C0E0, 40 bytes long.
 Data: <                > C0 CA 18 85 F3 01 00 00 90 06 19 85 F3 01 00 00 
{70} normal block at 0x000001F38518CA70, 16 bytes long.
 Data: <  )             > 80 EA 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F38518CA20, 16 bytes long.
 Data: <@ )             > 40 E9 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F38518C840, 16 bytes long.
 Data: < W&             > F8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F38518C750, 16 bytes long.
 Data: < W&             > D8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F38518C700, 16 bytes long.
 Data: <P &             > 50 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F38518CB60, 16 bytes long.
 Data: <0 &             > 30 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F38518C610, 16 bytes long.
 Data: <  &             > E0 02 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F38518D290, 16 bytes long.
 Data: <  &             > 10 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F38518C520, 16 bytes long.
 Data: <p &             > 70 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F38518C9D0, 16 bytes long.
 Data: <  $             > 18 C0 24 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>