Task 38613409

Name	tnks2_A27_A01_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND9918_1
Workunit	31565555
Created	16 Apr 2026, 19:43:14 UTC
Sent	16 Apr 2026, 19:43:21 UTC
Report deadline	21 Apr 2026, 19:43:21 UTC
Received	17 Apr 2026, 4:56:20 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	641051
Run time	2 hours 38 min 1 sec
CPU time	2 hours 20 min 54 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	546.92 MB
Peak swap size	12.75 GB
Peak disk usage	2.96 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:38:28 (6208): wrapper (7.9.26016): starting
21:38:28 (6208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A01_0.pdb
QB_A27_A01_0.xml
QB_A27_A01.inpcrd
QB_A27_A01_input.yaml
QB_A27_A01.pdb
QB_A27_A01.prmtop
QB_A27_A01_sys.xml
run.bat
run.sh
21:38:29 (6208): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:38:29 (6208): 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) : {3835107} normal block at 0x0000019C08ADC520, 8 bytes long.
 Data: <        > 00 00 A2 08 9C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000019C0ADE10A0, 1080 bytes long.
 Data: <                > 98 89 00 00 CD CD CD CD E8 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019C08AD0460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:12:01 (6824): wrapper (7.9.26016): starting
00:12:01 (6824): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000002A6AEF34E40, 8 bytes long.
 Data: <        > 00 00 D7 AE A6 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002A6AEF35EB0, 1080 bytes long.
 Data: < /              > 04 2F 00 00 CD CD CD CD C0 01 00 00 00 00 00 00 
Object dump complete.
00:15:37 (28660): wrapper (7.9.26016): starting
00:15:37 (28660): 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
00:55:06 (28660): C:/Windows/system32/cmd.exe exited; CPU time 2122.734375
00:55:06 (28660): 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: 41346458 bytes.
Dumping objects ->
{1541} normal block at 0x000001C9C9E241D0, 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 0x000001C9C9E24390, 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 0x000001C9C9E245C0, 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 0x000001C9C9E24160, 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 0x000001C9C9E240F0, 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 0x000001C9C9E10AD0, 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 0x000001C9C9E257A0, 8 bytes long.
 Data: <        > 00 00 D9 C9 C9 01 00 00 
{305} normal block at 0x000001C9C9E25750, 8 bytes long.
 Data: < ^      > B0 5E E2 C9 C9 01 00 00 
{296} normal block at 0x000001C9C9E17810, 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 0x000001C9C9E24C60, 16 bytes long.
 Data: < ]              > B8 5D E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C9C9E24C10, 16 bytes long.
 Data: < ]              > 90 5D E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C9C9E20210, 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 0x000001C9C9E258E0, 16 bytes long.
 Data: <h]              > 68 5D E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C9C9E25840, 16 bytes long.
 Data: <@]              > 40 5D E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C9C9E25930, 16 bytes long.
 Data: < ]              > 18 5D E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C9C9E253E0, 16 bytes long.
 Data: < \              > F0 5C E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C9C9E23EC0, 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 0x000001C9C9E24BC0, 16 bytes long.
 Data: <(               > 28 EB E0 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C9C9E20150, 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 0x000001C9C9E257F0, 16 bytes long.
 Data: <                > 00 EB E0 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C9C9E25980, 16 bytes long.
 Data: <                > D8 EA E0 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C9C9E25700, 16 bytes long.
 Data: <                > B0 EA E0 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C9C9E24AD0, 16 bytes long.
 Data: <                > 88 EA E0 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C9C9E25890, 16 bytes long.
 Data: <`               > 60 EA E0 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C9C9E24F80, 16 bytes long.
 Data: <8               > 38 EA E0 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C9C9E200F0, 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 0x000001C9C9E24B70, 16 bytes long.
 Data: <                > 10 EA E0 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C9C9E0EA10, 320 bytes long.
 Data: <pK              > 70 4B E2 C9 C9 01 00 00 F0 00 E2 C9 C9 01 00 00 
{275} normal block at 0x000001C9C9E24F30, 16 bytes long.
 Data: < \              > D0 5C E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C9C9E256B0, 16 bytes long.
 Data: < \              > A8 5C E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C9C9E20B70, 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 0x000001C9C9E24FD0, 16 bytes long.
 Data: < \              > 80 5C E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C9C9E20930, 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 0x000001C9C9E255C0, 16 bytes long.
 Data: < [              > C8 5B E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C9C9E25570, 16 bytes long.
 Data: < [              > A0 5B E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C9C9E25610, 16 bytes long.
 Data: <x[              > 78 5B E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C9C9E24E90, 16 bytes long.
 Data: <P[              > 50 5B E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C9C9E25660, 16 bytes long.
 Data: <([              > 28 5B E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C9C9E25390, 16 bytes long.
 Data: < [              > 00 5B E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C9C9E24E40, 16 bytes long.
 Data: <0?              > 30 3F E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C9C9E23F30, 40 bytes long.
 Data: <@N              > 40 4E E2 C9 C9 01 00 00 D0 0A E1 C9 C9 01 00 00 
{261} normal block at 0x000001C9C9E24EE0, 16 bytes long.
 Data: < Z              > E0 5A E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C9C9E25070, 16 bytes long.
 Data: < Z              > B8 5A E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C9C9E20BD0, 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 0x000001C9C9E24DF0, 16 bytes long.
 Data: < Z              > 90 5A E2 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C9C9E25A90, 992 bytes long.
 Data: < M              > F0 4D E2 C9 C9 01 00 00 D0 0B E2 C9 C9 01 00 00 
{93} normal block at 0x000001C9C9E20690, 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 0x000001C9C9E1CE30, 16 bytes long.
 Data: <                > E0 C0 E0 C9 C9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C9C9E0C0E0, 40 bytes long.
 Data: <0               > 30 CE E1 C9 C9 01 00 00 90 06 E2 C9 C9 01 00 00 
{70} normal block at 0x000001C9C9E1D240, 16 bytes long.
 Data: <  X             > 80 EA 58 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C9C9E1D1A0, 16 bytes long.
 Data: <@ X             > 40 E9 58 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C9C9E1D100, 16 bytes long.
 Data: < WU             > F8 57 55 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C9C9E1CDE0, 16 bytes long.
 Data: < WU             > D8 57 55 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C9C9E1D150, 16 bytes long.
 Data: <P U             > 50 04 55 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C9C9E1CD40, 16 bytes long.
 Data: <0 U             > 30 04 55 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C9C9E1D2E0, 16 bytes long.
 Data: <  U             > E0 02 55 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C9C9E1CD90, 16 bytes long.
 Data: <  U             > 10 04 55 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C9C9E1D010, 16 bytes long.
 Data: <p U             > 70 04 55 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C9C9E1CC00, 16 bytes long.
 Data: <  S             > 18 C0 53 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>