Task 38606447

Name	hif2a_A02_A36_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND4551_0
Workunit	31560235
Created	14 Apr 2026, 8:04:36 UTC
Sent	14 Apr 2026, 8:04:44 UTC
Report deadline	19 Apr 2026, 8:04:44 UTC
Received	14 Apr 2026, 16:49:31 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651551
Run time	3 hours 4 min 25 sec
CPU time	2 hours 55 min 23 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	7,126.32 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	435.89 MB
Peak swap size	3.42 GB
Peak disk usage	2.90 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:07:18 (14632): wrapper (7.9.26016): starting
10:07:18 (14632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A36_0.pdb
QB_A02_A36_0.xml
QB_A02_A36.inpcrd
QB_A02_A36_input.yaml
QB_A02_A36.pdb
QB_A02_A36.prmtop
QB_A02_A36_sys.xml
run.bat
run.sh
10:07:19 (14632): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:07:19 (14632): 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) : {3835133} normal block at 0x000001C2D24AD1D0, 8 bytes long.
 Data: <  F     > 00 00 46 D2 C2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001C2D249D4D0, 1080 bytes long.
 Data: <        $       > 1C 1A 00 00 CD CD CD CD 24 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C2D24A1400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:44:09 (10788): wrapper (7.9.26016): starting
10:44:09 (10788): 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) : {1481} normal block at 0x0000025DA9CD5370, 8 bytes long.
 Data: <  l ]   > 00 00 6C AB 5D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000025DA9CD6660, 1080 bytes long.
 Data: <|       \       > 7C 16 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00 
Object dump complete.
11:29:46 (3068): wrapper (7.9.26016): starting
11:29:46 (3068): 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) : {1481} normal block at 0x0000018E2E386510, 8 bytes long.
 Data: <  n.    > 00 00 6E 2E 8E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000018E2E387350, 1080 bytes long.
 Data: < ,              > 14 2C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
11:47:22 (6004): wrapper (7.9.26016): starting
11:47:22 (6004): 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) : {1481} normal block at 0x00000223B5095730, 8 bytes long.
 Data: <    #   > 00 00 06 B5 23 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000223B5096660, 1080 bytes long.
 Data: < 1              > 18 31 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
Object dump complete.
11:56:42 (1372): wrapper (7.9.26016): starting
11:56:42 (1372): 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) : {1481} normal block at 0x000002BF45C558F0, 8 bytes long.
 Data: <  (F    > 00 00 28 46 BF 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002BF45C56700, 1080 bytes long.
 Data: <`               > 60 11 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
12:49:43 (16044): wrapper (7.9.26016): starting
12:49:43 (16044): 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) : {1481} normal block at 0x0000027102B85320, 8 bytes long.
 Data: <  F q   > 00 00 46 04 71 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000027102B86660, 1080 bytes long.
 Data: <X               > 58 11 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
14:29:07 (5036): wrapper (7.9.26016): starting
14:29:07 (5036): 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) : {1481} normal block at 0x000001E0EC045B00, 8 bytes long.
 Data: <  Q     > 00 00 51 EC E0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001E0EC045270, 1080 bytes long.
 Data: <                > 90 0A 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00 
Object dump complete.
14:34:28 (5252): wrapper (7.9.26016): starting
14:34:28 (5252): 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) : {1481} normal block at 0x000002906AB95B00, 8 bytes long.
 Data: <   j    > 00 00 EB 6A 90 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002906AB95270, 1080 bytes long.
 Data: <(2              > 28 32 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
15:44:41 (7388): wrapper (7.9.26016): starting
15:44:41 (7388): 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
18:49:04 (7388): C:/Windows/system32/cmd.exe exited; CPU time 10523.031250
18:49:04 (7388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 145796334 bytes.
Dumping objects ->
{1570} normal block at 0x000002A6AF42F710, 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 0x000002A6AF42F860, 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 0x000002A6AF42F5C0, 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 0x000002A6AF42F7F0, 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 0x000002A6AF42FB00, 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 0x000002A6AF41F270, 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 0x000002A6AF41EDC0, 140 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 0x000002A6AF435FB0, 8 bytes long.
 Data: <  ?     > 00 00 3F AF A6 02 00 00 
{885} normal block at 0x000002A6AF41E2E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{303} normal block at 0x000002A6AF436190, 8 bytes long.
 Data: <pRC     > 70 52 43 AF A6 02 00 00 
{294} normal block at 0x000002A6AF421E90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002A6AF435970, 16 bytes long.
 Data: < kC             > B8 6B 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A6AF435DD0, 16 bytes long.
 Data: < kC             > 90 6B 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A6AF431400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002A6AF436730, 16 bytes long.
 Data: <hkC             > 68 6B 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A6AF435D30, 16 bytes long.
 Data: <@kC             > 40 6B 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A6AF436820, 16 bytes long.
 Data: < kC             > 18 6B 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A6AF435CE0, 16 bytes long.
 Data: < jC             > F0 6A 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A6AF42F8D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002A6AF4367D0, 16 bytes long.
 Data: <  B             > 18 07 42 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A6AF431160, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002A6AF435C90, 16 bytes long.
 Data: <  B             > F0 06 42 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A6AF435C40, 16 bytes long.
 Data: <  B             > C8 06 42 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A6AF4365F0, 16 bytes long.
 Data: <  B             > A0 06 42 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A6AF436140, 16 bytes long.
 Data: <x B             > 78 06 42 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A6AF435BA0, 16 bytes long.
 Data: <P B             > 50 06 42 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A6AF435B50, 16 bytes long.
 Data: <( B             > 28 06 42 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A6AF431100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002A6AF435920, 16 bytes long.
 Data: <  B             > 00 06 42 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A6AF420600, 320 bytes long.
 Data: < YC       C     > 20 59 43 AF A6 02 00 00 00 11 43 AF A6 02 00 00 
{273} normal block at 0x000002A6AF435F60, 16 bytes long.
 Data: < jC             > D0 6A 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A6AF4360F0, 16 bytes long.
 Data: < jC             > A8 6A 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A6AF430FE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002A6AF436320, 16 bytes long.
 Data: < jC             > 80 6A 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A6AF4310A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002A6AF435BF0, 16 bytes long.
 Data: < iC             > C8 69 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A6AF4365A0, 16 bytes long.
 Data: < iC             > A0 69 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A6AF4362D0, 16 bytes long.
 Data: <xiC             > 78 69 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A6AF436500, 16 bytes long.
 Data: <PiC             > 50 69 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A6AF4364B0, 16 bytes long.
 Data: <(iC             > 28 69 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A6AF436280, 16 bytes long.
 Data: < iC             > 00 69 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A6AF4358D0, 16 bytes long.
 Data: <  B             > E0 F4 42 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A6AF42F4E0, 40 bytes long.
 Data: < XC     p A     > D0 58 43 AF A6 02 00 00 70 F2 41 AF A6 02 00 00 
{259} normal block at 0x000002A6AF4360A0, 16 bytes long.
 Data: < hC             > E0 68 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A6AF435A60, 16 bytes long.
 Data: < hC             > B8 68 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A6AF4313A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002A6AF435D80, 16 bytes long.
 Data: < hC             > 90 68 43 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A6AF436890, 992 bytes long.
 Data: < ]C       C     > 80 5D 43 AF A6 02 00 00 A0 13 43 AF A6 02 00 00 
{91} normal block at 0x000002A6AF431220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002A6AF42D450, 16 bytes long.
 Data: <  B             > 90 FA 42 AF A6 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002A6AF42FA90, 40 bytes long.
 Data: <P B       C     > 50 D4 42 AF A6 02 00 00 20 12 43 AF A6 02 00 00 
{68} normal block at 0x000002A6AF42DC20, 16 bytes long.
 Data: <                > 80 EA 01 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A6AF42D400, 16 bytes long.
 Data: <@               > 40 E9 01 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A6AF42DCC0, 16 bytes long.
 Data: < W              > F8 57 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A6AF42D270, 16 bytes long.
 Data: < W              > D8 57 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A6AF42DBD0, 16 bytes long.
 Data: <P               > 50 04 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A6AF42D720, 16 bytes long.
 Data: <0               > 30 04 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A6AF42DE00, 16 bytes long.
 Data: <                > E0 02 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A6AF42D310, 16 bytes long.
 Data: <                > 10 04 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A6AF42D950, 16 bytes long.
 Data: <p               > 70 04 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A6AF42D6D0, 16 bytes long.
 Data: <                > 18 C0 FC D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>