Task 38638224

Name	BACE_A01_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND5566_0
Workunit	31586061
Created	30 Apr 2026, 3:11:32 UTC
Sent	30 Apr 2026, 3:11:53 UTC
Report deadline	5 May 2026, 3:11:53 UTC
Received	30 Apr 2026, 6:44:30 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	646690
Run time	3 hours 19 min 47 sec
CPU time	3 hours 19 min 47 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	34,109.08 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	576.95 MB
Peak swap size	12.89 GB
Peak disk usage	3.02 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:12:47 (28244): wrapper (7.9.26016): starting
05:12:47 (28244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A07_0.pdb
QB_A01_A07_0.xml
QB_A01_A07.inpcrd
QB_A01_A07_input.yaml
QB_A01_A07.pdb
QB_A01_A07.prmtop
QB_A01_A07_sys.xml
run.bat
run.sh
05:12:49 (28244): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:12:49 (28244): 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\6\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\6\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) : {3835183} normal block at 0x000001CB18AFDC60, 8 bytes long.
 Data: <        > 00 00 EC 18 CB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001CB18AED6F0, 1080 bytes long.
 Data: < 6              > E0 36 00 00 CD CD CD CD 80 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CB18AF0C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:27:52 (30232): wrapper (7.9.26016): starting
05:27:52 (30232): 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\6\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
08:44:03 (30232): C:/Windows/system32/cmd.exe exited; CPU time 11987.750000
08:44:03 (30232): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 191626486 bytes.
Dumping objects ->
{1619} normal block at 0x000002BCE3F34D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1608} normal block at 0x000002BCE3F34AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1597} normal block at 0x000002BCE3F34ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1586} normal block at 0x000002BCE3F34F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1575} normal block at 0x000002BCE3F34990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1544} normal block at 0x000002BCE3F1F290, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1533} normal block at 0x000002BCE3F1B4D0, 102 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) : {1530} normal block at 0x000002BCE3F359F0, 8 bytes long.
 Data: <  A     > 00 00 41 E4 BC 02 00 00 
{909} normal block at 0x000002BCE3F1E040, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x000002BCE3F35720, 8 bytes long.
 Data: <0h      > 30 68 F3 E3 BC 02 00 00 
{295} normal block at 0x000002BCE3F21870, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002BCE3F35950, 16 bytes long.
 Data: <8g              > 38 67 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BCE3F359A0, 16 bytes long.
 Data: < g              > 10 67 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BCE3F30C20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002BCE3F35900, 16 bytes long.
 Data: < f              > E8 66 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BCE3F35EA0, 16 bytes long.
 Data: < f              > C0 66 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BCE3F35F90, 16 bytes long.
 Data: < f              > 98 66 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BCE3F358B0, 16 bytes long.
 Data: <pf              > 70 66 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BCE3F34D10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002BCE3F35860, 16 bytes long.
 Data: <(               > 28 07 F2 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BCE3F30BC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002BCE3F35A40, 16 bytes long.
 Data: <                > 00 07 F2 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BCE3F35770, 16 bytes long.
 Data: <                > D8 06 F2 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BCE3F356D0, 16 bytes long.
 Data: <                > B0 06 F2 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BCE3F35680, 16 bytes long.
 Data: <                > 88 06 F2 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BCE3F35EF0, 16 bytes long.
 Data: <`               > 60 06 F2 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BCE3F35CC0, 16 bytes long.
 Data: <8               > 38 06 F2 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BCE3F30B00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002BCE3F36260, 16 bytes long.
 Data: <                > 10 06 F2 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BCE3F20610, 320 bytes long.
 Data: <`b              > 60 62 F3 E3 BC 02 00 00 00 0B F3 E3 BC 02 00 00 
{274} normal block at 0x000002BCE3F36030, 16 bytes long.
 Data: <Pf              > 50 66 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BCE3F35BD0, 16 bytes long.
 Data: <(f              > 28 66 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BCE3F30B60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002BCE3F357C0, 16 bytes long.
 Data: < f              > 00 66 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BCE3F30AA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002BCE3F35B80, 16 bytes long.
 Data: <He              > 48 65 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BCE3F35C70, 16 bytes long.
 Data: < e              > 20 65 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BCE3F35630, 16 bytes long.
 Data: < d              > F8 64 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BCE3F35E50, 16 bytes long.
 Data: < d              > D0 64 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BCE3F35810, 16 bytes long.
 Data: < d              > A8 64 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BCE3F35590, 16 bytes long.
 Data: < d              > 80 64 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BCE3F355E0, 16 bytes long.
 Data: < I              > 20 49 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BCE3F34920, 40 bytes long.
 Data: < U              > E0 55 F3 E3 BC 02 00 00 90 F2 F1 E3 BC 02 00 00 
{260} normal block at 0x000002BCE3F361C0, 16 bytes long.
 Data: <`d              > 60 64 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BCE3F35B30, 16 bytes long.
 Data: <8d              > 38 64 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BCE3F30F80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002BCE3F354A0, 16 bytes long.
 Data: < d              > 10 64 F3 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BCE3F36410, 992 bytes long.
 Data: < T              > A0 54 F3 E3 BC 02 00 00 80 0F F3 E3 BC 02 00 00 
{92} normal block at 0x000002BCE3F316A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002BCE3F2D2B0, 16 bytes long.
 Data: <                > F0 C5 F1 E3 BC 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002BCE3F1C5F0, 40 bytes long.
 Data: <                > B0 D2 F2 E3 BC 02 00 00 A0 16 F3 E3 BC 02 00 00 
{69} normal block at 0x000002BCE3F2D8F0, 16 bytes long.
 Data: <   H            > 80 EA 81 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BCE3F2DDF0, 16 bytes long.
 Data: <@  H            > 40 E9 81 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BCE3F2D5D0, 16 bytes long.
 Data: < W~H            > F8 57 7E 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BCE3F2DC60, 16 bytes long.
 Data: < W~H            > D8 57 7E 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BCE3F2D530, 16 bytes long.
 Data: <P ~H            > 50 04 7E 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BCE3F2D850, 16 bytes long.
 Data: <0 ~H            > 30 04 7E 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BCE3F2DF80, 16 bytes long.
 Data: <  ~H            > E0 02 7E 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BCE3F2D9E0, 16 bytes long.
 Data: <  ~H            > 10 04 7E 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BCE3F2D260, 16 bytes long.
 Data: <p ~H            > 70 04 7E 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BCE3F2D990, 16 bytes long.
 Data: <  |H            > 18 C0 7C 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>