Task 38606787

Name	hif2a_A29_A11_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND5896_0
Workunit	31560544
Created	14 Apr 2026, 8:16:04 UTC
Sent	14 Apr 2026, 8:16:21 UTC
Report deadline	19 Apr 2026, 8:16:21 UTC
Received	14 Apr 2026, 17:17:15 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	640660
Run time	2 hours 21 min 34 sec
CPU time	2 hours 21 min 34 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	35,588.83 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	459.27 MB
Peak swap size	9.64 GB
Peak disk usage	2.89 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:17:22 (12548): wrapper (7.9.26016): starting
10:17:22 (12548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
10:17:23 (12548): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:17:23 (12548): 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) : {3835108} normal block at 0x000001D9972712C0, 8 bytes long.
 Data: <  d     > 00 00 64 97 D9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001D998FF7550, 1080 bytes long.
 Data: < a      |       > C4 61 00 00 CD CD CD CD 7C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D997266900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:45:39 (9892): wrapper (7.9.26016): starting
10:45:39 (9892): 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) : {1453} normal block at 0x000001F823706D20, 8 bytes long.
 Data: <  l#    > 00 00 6C 23 F8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001F8237080B0, 1080 bytes long.
 Data: <45              > 34 35 00 00 CD CD CD CD A4 01 00 00 00 00 00 00 
Object dump complete.
11:30:30 (7952): wrapper (7.9.26016): starting
11:30:30 (7952): 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) : {1453} normal block at 0x000001A0964C80A0, 8 bytes long.
 Data: <  H     > 00 00 48 96 A0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001A0964C9070, 1080 bytes long.
 Data: <tk              > 74 6B 00 00 CD CD CD CD 88 01 00 00 00 00 00 00 
Object dump complete.
12:50:55 (8188): wrapper (7.9.26016): starting
12:50:55 (8188): 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) : {1453} normal block at 0x000001F4B5907850, 8 bytes long.
 Data: <        > 00 00 D2 B5 F4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001F4B5908960, 1080 bytes long.
 Data: <<m              > 3C 6D 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
13:45:37 (26764): wrapper (7.9.26016): starting
13:45:37 (26764): 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) : {1453} normal block at 0x00000256DD4A60A0, 8 bytes long.
 Data: <  B V   > 00 00 42 DD 56 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000256DD4A7160, 1080 bytes long.
 Data: <\l              > 5C 6C 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
14:48:11 (26232): wrapper (7.9.26016): starting
14:48:11 (26232): 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) : {1453} normal block at 0x0000021E17DB6070, 8 bytes long.
 Data: <        > 00 00 D7 17 1E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000021E17DB6FF0, 1080 bytes long.
 Data: <|l              > 7C 6C 00 00 CD CD CD CD 88 01 00 00 00 00 00 00 
Object dump complete.
16:48:34 (15984): wrapper (7.9.26016): starting
16:48:34 (15984): 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
19:15:55 (15984): C:/Windows/system32/cmd.exe exited; CPU time 8494.500000
19:15:55 (15984): 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: 154780022 bytes.
Dumping objects ->
{1541} normal block at 0x00000210A85656B0, 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 0x00000210A8565870, 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 0x00000210A8565250, 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 0x00000210A8565170, 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 0x00000210A85653A0, 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 0x00000210A854F780, 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 0x00000210A8566B40, 8 bytes long.
 Data: <  N     > 00 00 4E A8 10 02 00 00 
{306} normal block at 0x00000210A8565E20, 8 bytes long.
 Data: <`qV     > 60 71 56 A8 10 02 00 00 
{297} normal block at 0x00000210A8551210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000210A8566AA0, 16 bytes long.
 Data: <hpV             > 68 70 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000210A85660F0, 16 bytes long.
 Data: <@pV             > 40 70 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000210A855FB00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000210A8566000, 16 bytes long.
 Data: < pV             > 18 70 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000210A85666E0, 16 bytes long.
 Data: < oV             > F0 6F 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000210A8566960, 16 bytes long.
 Data: < oV             > C8 6F 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000210A8566B90, 16 bytes long.
 Data: < oV             > A0 6F 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000210A8565790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000210A8566460, 16 bytes long.
 Data: <  V             > 98 12 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000210A8560040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000210A85668C0, 16 bytes long.
 Data: <p V             > 70 12 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000210A85662D0, 16 bytes long.
 Data: <H V             > 48 12 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000210A85660A0, 16 bytes long.
 Data: <  V             > 20 12 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000210A85664B0, 16 bytes long.
 Data: <  V             > F8 11 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000210A8566C80, 16 bytes long.
 Data: <  V             > D0 11 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000210A85663C0, 16 bytes long.
 Data: <  V             > A8 11 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000210A85603A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000210A85665A0, 16 bytes long.
 Data: <  V             > 80 11 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000210A8561180, 320 bytes long.
 Data: < eV       V     > A0 65 56 A8 10 02 00 00 A0 03 56 A8 10 02 00 00 
{276} normal block at 0x00000210A8566550, 16 bytes long.
 Data: < oV             > 80 6F 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000210A8566320, 16 bytes long.
 Data: <XoV             > 58 6F 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000210A855FFE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000210A8565D80, 16 bytes long.
 Data: <0oV             > 30 6F 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000210A855FAA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000210A8566CD0, 16 bytes long.
 Data: <xnV             > 78 6E 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000210A8566410, 16 bytes long.
 Data: <PnV             > 50 6E 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000210A8566690, 16 bytes long.
 Data: <(nV             > 28 6E 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000210A8565DD0, 16 bytes long.
 Data: < nV             > 00 6E 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000210A8565EC0, 16 bytes long.
 Data: < mV             > D8 6D 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000210A85667D0, 16 bytes long.
 Data: < mV             > B0 6D 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000210A8566050, 16 bytes long.
 Data: < QV             > E0 51 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000210A85651E0, 40 bytes long.
 Data: <P`V       T     > 50 60 56 A8 10 02 00 00 80 F7 54 A8 10 02 00 00 
{262} normal block at 0x00000210A8565E70, 16 bytes long.
 Data: < mV             > 90 6D 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000210A8566370, 16 bytes long.
 Data: <hmV             > 68 6D 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000210A855FF80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000210A8566AF0, 16 bytes long.
 Data: <@mV             > 40 6D 56 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000210A8566D40, 992 bytes long.
 Data: < jV       U     > F0 6A 56 A8 10 02 00 00 80 FF 55 A8 10 02 00 00 
{94} normal block at 0x00000210A85600A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000210A855E0B0, 16 bytes long.
 Data: <  T             > 00 E8 54 A8 10 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000210A854E800, 40 bytes long.
 Data: <  U       V     > B0 E0 55 A8 10 02 00 00 A0 00 56 A8 10 02 00 00 
{71} normal block at 0x00000210A855E150, 16 bytes long.
 Data: <   T            > 80 EA C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000210A855E3D0, 16 bytes long.
 Data: <@  T            > 40 E9 C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000210A855E2E0, 16 bytes long.
 Data: < W T            > F8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000210A855E100, 16 bytes long.
 Data: < W T            > D8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000210A855DE30, 16 bytes long.
 Data: <P  T            > 50 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000210A855E060, 16 bytes long.
 Data: <0  T            > 30 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000210A855DC50, 16 bytes long.
 Data: <   T            > E0 02 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000210A855E380, 16 bytes long.
 Data: <   T            > 10 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000210A855D8E0, 16 bytes long.
 Data: <p  T            > 70 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000210A855E4C0, 16 bytes long.
 Data: <   T            > 18 C0 BF 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>