Task 38641980

Name	shp2_A14_A09_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND7474_1
Workunit	31584173
Created	3 May 2026, 18:46:36 UTC
Sent	3 May 2026, 18:46:40 UTC
Report deadline	8 May 2026, 18:46:40 UTC
Received	7 May 2026, 7:05:41 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	618719
Run time	1 days 6 hours 4 min 33 sec
CPU time	1 days 5 hours 2 min 43 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	4,538.21 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	830.27 MB
Peak swap size	2.47 GB
Peak disk usage	3.58 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:06:06 (9952): wrapper (7.9.26016): starting
23:06:06 (9952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
23:06:13 (9952): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:06:13 (9952): 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\4\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\4\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) : {3835156} normal block at 0x0000015330801010, 8 bytes long.
 Data: <  +2S   > 00 00 2B 32 53 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001533240FBC0, 1080 bytes long.
 Data: < +      D       > AC 2B 00 00 CD CD CD CD 44 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000015330801BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:27:06 (6720): wrapper (7.9.26016): starting
07:27:06 (6720): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\4\tmp gi&#133; esistente.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1509} normal block at 0x000001F75C068130, 8 bytes long.
 Data: <   ]    > 00 00 9E 5D F7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001F75C073BC0, 1080 bytes long.
 Data: <,       (       > 2C 0A 00 00 CD CD CD CD 28 01 00 00 00 00 00 00 
Object dump complete.
07:27:55 (7252): wrapper (7.9.26016): starting
07:27:55 (7252): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\4\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
09:39:56 (2228): wrapper (7.9.26016): starting
09:39:56 (2228): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\4\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1509} normal block at 0x000001B543F06260, 8 bytes long.
 Data: <   C    > 00 00 EE 43 B5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001B543F12850, 1080 bytes long.
 Data: <,       (       > 2C 0D 00 00 CD CD CD CD 28 01 00 00 00 00 00 00 
Object dump complete.
14:55:09 (8936): wrapper (7.9.26016): starting
14:55:09 (8936): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\4\tmp gi&#133; esistente.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1509} normal block at 0x000001FA77F38170, 8 bytes long.
 Data: <   y    > 00 00 8B 79 FA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001FA77F39140, 1080 bytes long.
 Data: <l       h       > 6C 08 00 00 CD CD CD CD 68 01 00 00 00 00 00 00 
Object dump complete.
14:55:36 (3176): wrapper (7.9.26016): starting
14:55:36 (3176): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\4\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1509} normal block at 0x000001412027A920, 8 bytes long.
 Data: <  % A   > 00 00 25 20 41 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x0000014120285F70, 1080 bytes long.
 Data: < "      H       > 14 22 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
14:56:12 (6168): wrapper (7.9.26016): starting
14:56:12 (6168): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\4\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1509} normal block at 0x000001FA97D76820, 8 bytes long.
 Data: <        > 00 00 D5 97 FA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001FA97D82870, 1080 bytes long.
 Data: < !      H       > 8C 21 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
21:19:24 (3344): wrapper (7.9.26016): starting
21:19:24 (3344): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\4\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1509} normal block at 0x000001F67F0F62C0, 8 bytes long.
 Data: <        > 00 00 08 7F F6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001F67F1022C0, 1080 bytes long.
 Data: <p       H       > 70 1B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
10:27:33 (6956): wrapper (7.9.26016): starting
10:27:33 (6956): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\4\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:03:56 (6956): C:/Windows/system32/cmd.exe exited; CPU time 79048.859375
09:03:56 (6956): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 849170736 bytes.
Dumping objects ->
{1598} normal block at 0x000001995A6FAE60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1587} normal block at 0x000001995A6FAA70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1576} normal block at 0x000001995A6FAA00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1565} normal block at 0x000001995A6FACA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1554} normal block at 0x000001995A6FB020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1523} normal block at 0x000001995A6FBAB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1512} normal block at 0x000001995A6E5B30, 145 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) : {1509} normal block at 0x000001995A6F5E50, 8 bytes long.
 Data: <  dZ    > 00 00 64 5A 99 01 00 00 
{898} normal block at 0x000001995A6E5C30, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x000001995A6F6B20, 8 bytes long.
 Data: <P(pZ    > 50 28 70 5A 99 01 00 00 
{289} normal block at 0x000001995A6EAE90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001995A6F6940, 16 bytes long.
 Data: <  pZ            > B8 1F 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001995A6F68F0, 16 bytes long.
 Data: <  pZ            > 90 1F 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001995A6FCC20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001995A6F68A0, 16 bytes long.
 Data: <h pZ            > 68 1F 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001995A6F6710, 16 bytes long.
 Data: <@ pZ            > 40 1F 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001995A6F6670, 16 bytes long.
 Data: <  pZ            > 18 1F 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001995A6F6AD0, 16 bytes long.
 Data: <  pZ            > F0 1E 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001995A6FADF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001995A6F6490, 16 bytes long.
 Data: <x oZ            > 78 BD 6F 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001995A6FCD40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001995A6F63A0, 16 bytes long.
 Data: <P oZ            > 50 BD 6F 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001995A6F6300, 16 bytes long.
 Data: <( oZ            > 28 BD 6F 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001995A6F62B0, 16 bytes long.
 Data: <  oZ            > 00 BD 6F 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001995A6F6210, 16 bytes long.
 Data: <  oZ            > D8 BC 6F 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001995A7007C0, 16 bytes long.
 Data: <  oZ            > B0 BC 6F 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001995A700590, 16 bytes long.
 Data: <  oZ            > 88 BC 6F 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001995A6FCCE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001995A7005E0, 16 bytes long.
 Data: <` oZ            > 60 BC 6F 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001995A6FBC60, 320 bytes long.
 Data: <  pZ      oZ    > E0 05 70 5A 99 01 00 00 E0 CC 6F 5A 99 01 00 00 
{268} normal block at 0x000001995A700400, 16 bytes long.
 Data: <  pZ            > D0 1E 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001995A700630, 16 bytes long.
 Data: <  pZ            > A8 1E 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001995A6FC980, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001995A700270, 16 bytes long.
 Data: <  pZ            > 80 1E 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001995A6FCBC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001995A7004F0, 16 bytes long.
 Data: <  pZ            > C8 1D 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001995A7004A0, 16 bytes long.
 Data: <  pZ            > A0 1D 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001995A700220, 16 bytes long.
 Data: <x pZ            > 78 1D 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001995A700130, 16 bytes long.
 Data: <P pZ            > 50 1D 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001995A700450, 16 bytes long.
 Data: <( pZ            > 28 1D 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001995A7006D0, 16 bytes long.
 Data: <  pZ            > 00 1D 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001995A7003B0, 16 bytes long.
 Data: <  oZ            > 90 A9 6F 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001995A6FA990, 40 bytes long.
 Data: <  pZ      oZ    > B0 03 70 5A 99 01 00 00 B0 BA 6F 5A 99 01 00 00 
{254} normal block at 0x000001995A700360, 16 bytes long.
 Data: <  pZ            > E0 1C 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001995A700310, 16 bytes long.
 Data: <  pZ            > B8 1C 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001995A6FC260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001995A700720, 16 bytes long.
 Data: <  pZ            > 90 1C 70 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001995A701C90, 992 bytes long.
 Data: <  pZ    ` oZ    > 20 07 70 5A 99 01 00 00 60 C2 6F 5A 99 01 00 00 
{86} normal block at 0x000001995A6FC5C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001995A6F63F0, 16 bytes long.
 Data: <  oZ            > 80 AD 6F 5A 99 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001995A6FAD80, 40 bytes long.
 Data: < coZ      oZ    > F0 63 6F 5A 99 01 00 00 C0 C5 6F 5A 99 01 00 00 
{63} normal block at 0x000001995A6F5F90, 16 bytes long.
 Data: <                > 80 EA 1B C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001995A6F69E0, 16 bytes long.
 Data: <@               > 40 E9 1B C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001995A6F6260, 16 bytes long.
 Data: < W              > F8 57 18 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001995A6F5EA0, 16 bytes long.
 Data: < W              > D8 57 18 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001995A6F5F40, 16 bytes long.
 Data: <P               > 50 04 18 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001995A6F6760, 16 bytes long.
 Data: <0               > 30 04 18 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001995A6F5EF0, 16 bytes long.
 Data: <                > E0 02 18 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001995A6F5DB0, 16 bytes long.
 Data: <                > 10 04 18 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001995A6F5E00, 16 bytes long.
 Data: <p               > 70 04 18 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001995A6F61C0, 16 bytes long.
 Data: <                > 18 C0 16 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>