Task 38606947

Name	hif2a_A28_A15_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND0280_1
Workunit	31560509
Created	14 Apr 2026, 8:21:06 UTC
Sent	14 Apr 2026, 8:32:41 UTC
Report deadline	19 Apr 2026, 8:32:41 UTC
Received	18 Apr 2026, 5:18:32 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	650132
Run time	22 hours 15 min 4 sec
CPU time	21 hours 12 min 1 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	15,949.54 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	466.41 MB
Peak swap size	9.48 GB
Peak disk usage	3.52 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:06:50 (16176): wrapper (7.9.26016): starting
23:06:50 (16176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
23:06:59 (16176): Library/usr/bin/tar.exe exited; CPU time 0.046875
23:06:59 (16176): 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\2\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\2\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) : {3835132} normal block at 0x0000020130D6D170, 8 bytes long.
 Data: <   0    > 00 00 D0 30 01 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000020130D5D880, 1080 bytes long.
 Data: <        <       > 98 0E 00 00 CD CD CD CD 3C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020130D60F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:09:19 (12108): wrapper (7.9.26016): starting
00:09:19 (12108): 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\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1481} normal block at 0x0000029414085C70, 8 bytes long.
 Data: <        > 00 00 03 14 94 02 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000029414086920, 1080 bytes long.
 Data: < >              > F4 3E 00 00 CD CD CD CD A4 01 00 00 00 00 00 00 
Object dump complete.
16:02:58 (17236): wrapper (7.9.26016): starting
16:02:58 (17236): 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\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1481} normal block at 0x000002A6A64062B0, 8 bytes long.
 Data: <  =     > 00 00 3D A6 A6 02 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000002A6A6406920, 1080 bytes long.
 Data: <                > F8 14 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
00:37:43 (12016): wrapper (7.9.26016): starting
00:37:43 (12016): 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\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
07:17:10 (12016): C:/Windows/system32/cmd.exe exited; CPU time 22442.734375
07:17:10 (12016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 320774872 bytes.
Dumping objects ->
{1570} normal block at 0x0000029EEDE14D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1559} normal block at 0x0000029EEDE14F50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1548} normal block at 0x0000029EEDE14E00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1537} normal block at 0x0000029EEDE14FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1526} normal block at 0x0000029EEDE14A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1495} normal block at 0x0000029EEDDFFEF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1484} normal block at 0x0000029EEDDFB500, 141 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) : {1481} normal block at 0x0000029EEDE163D0, 8 bytes long.
 Data: <        > 00 00 DC ED 9E 02 00 00 
{884} normal block at 0x0000029EEDE01680, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{302} normal block at 0x0000029EEDE15930, 8 bytes long.
 Data: < h      > B0 68 E1 ED 9E 02 00 00 
{293} normal block at 0x0000029EEDE02160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000029EEDE161F0, 16 bytes long.
 Data: < g              > B8 67 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029EEDE155C0, 16 bytes long.
 Data: < g              > 90 67 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029EEDE10AA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000029EEDE161A0, 16 bytes long.
 Data: <hg              > 68 67 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029EEDE15750, 16 bytes long.
 Data: <@g              > 40 67 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029EEDE15A70, 16 bytes long.
 Data: < g              > 18 67 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029EEDE15570, 16 bytes long.
 Data: < f              > F0 66 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029EEDE14E70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000029EEDE15C00, 16 bytes long.
 Data: <                > F8 FA DF ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029EEDE11160, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000029EEDE159D0, 16 bytes long.
 Data: <                > D0 FA DF ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029EEDE15520, 16 bytes long.
 Data: <                > A8 FA DF ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029EEDE158E0, 16 bytes long.
 Data: <                > 80 FA DF ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029EEDE15890, 16 bytes long.
 Data: <X               > 58 FA DF ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029EEDE15840, 16 bytes long.
 Data: <0               > 30 FA DF ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029EEDE15D40, 16 bytes long.
 Data: <                > 08 FA DF ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029EEDE11220, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000029EEDE15B60, 16 bytes long.
 Data: <                > E0 F9 DF ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029EEDDFF9E0, 320 bytes long.
 Data: <`[              > 60 5B E1 ED 9E 02 00 00 20 12 E1 ED 9E 02 00 00 
{272} normal block at 0x0000029EEDE16290, 16 bytes long.
 Data: < f              > D0 66 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029EEDE16150, 16 bytes long.
 Data: < f              > A8 66 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029EEDE10920, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000029EEDE15CF0, 16 bytes long.
 Data: < f              > 80 66 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029EEDE10800, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000029EEDE15E80, 16 bytes long.
 Data: < e              > C8 65 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029EEDE16240, 16 bytes long.
 Data: < e              > A0 65 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029EEDE157A0, 16 bytes long.
 Data: <xe              > 78 65 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029EEDE157F0, 16 bytes long.
 Data: <Pe              > 50 65 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029EEDE15CA0, 16 bytes long.
 Data: <(e              > 28 65 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029EEDE154D0, 16 bytes long.
 Data: < e              > 00 65 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029EEDE16420, 16 bytes long.
 Data: < N              > E0 4E E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029EEDE14EE0, 40 bytes long.
 Data: < d              > 20 64 E1 ED 9E 02 00 00 F0 FE DF ED 9E 02 00 00 
{258} normal block at 0x0000029EEDE15660, 16 bytes long.
 Data: < d              > E0 64 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029EEDE15610, 16 bytes long.
 Data: < d              > B8 64 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029EEDE107A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000029EEDE15AC0, 16 bytes long.
 Data: < d              > 90 64 E1 ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029EEDE16490, 992 bytes long.
 Data: < Z              > C0 5A E1 ED 9E 02 00 00 A0 07 E1 ED 9E 02 00 00 
{90} normal block at 0x0000029EEDE109E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000029EEDE0D970, 16 bytes long.
 Data: <                > 20 C2 DF ED 9E 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000029EEDDFC220, 40 bytes long.
 Data: <p               > 70 D9 E0 ED 9E 02 00 00 E0 09 E1 ED 9E 02 00 00 
{67} normal block at 0x0000029EEDE0D8D0, 16 bytes long.
 Data: <  #-            > 80 EA 23 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029EEDE0D600, 16 bytes long.
 Data: <@ #-            > 40 E9 23 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029EEDE0D1A0, 16 bytes long.
 Data: < W -            > F8 57 20 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029EEDE0D470, 16 bytes long.
 Data: < W -            > D8 57 20 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029EEDE0D6A0, 16 bytes long.
 Data: <P  -            > 50 04 20 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029EEDE0D240, 16 bytes long.
 Data: <0  -            > 30 04 20 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029EEDE0DDD0, 16 bytes long.
 Data: <   -            > E0 02 20 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029EEDE0D4C0, 16 bytes long.
 Data: <   -            > 10 04 20 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029EEDE0D100, 16 bytes long.
 Data: <p  -            > 70 04 20 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029EEDE0D740, 16 bytes long.
 Data: <   -            > 18 C0 1E 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>