Task 38636367

Name	cdk8_A16_A31_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-3-6-RND9456_0
Workunit	31584625
Created	29 Apr 2026, 3:49:44 UTC
Sent	29 Apr 2026, 3:49:46 UTC
Report deadline	4 May 2026, 3:49:46 UTC
Received	7 May 2026, 5:43:25 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	650089
Run time	14 hours 59 min 42 sec
CPU time	14 hours 59 min 42 sec
Validate state	Task was reported too late to validate
Credit	0.00
Device peak FLOPS	12,744.44 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	999.75 MB
Peak swap size	25.35 GB
Peak disk usage	4.21 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:53:14 (39728): wrapper (7.9.26016): starting
23:53:14 (39728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
23:53:16 (39728): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:53:16 (39728): 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) : {3835468} normal block at 0x000002487E05D450, 8 bytes long.
 Data: <    H   > 00 00 EA 7F 48 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000002487FE14590, 1080 bytes long.
 Data: <                > 08 83 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002487E050DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:06:31 (35096): wrapper (7.9.26016): starting
01:06:31 (35096): 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\4\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
16:03:15 (35096): C:/Windows/system32/cmd.exe exited; CPU time 53982.453125
16:03:15 (35096): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 825839859 bytes.
Dumping objects ->
{1899} normal block at 0x000001E41E4856E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1888} normal block at 0x000001E41E485750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1877} normal block at 0x000001E41E4851A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1866} normal block at 0x000001E41E4854B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1855} normal block at 0x000001E41E485670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1824} normal block at 0x000001E41E46DE60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1813} normal block at 0x000001E41E46B740, 85 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) : {1810} normal block at 0x000001E41E485900, 8 bytes long.
 Data: <        > 00 00 19 20 E4 01 00 00 
{1030} normal block at 0x000001E41E46DDC0, 85 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 0x000001E41E486170, 8 bytes long.
 Data: <@lH     > 40 6C 48 1E E4 01 00 00 
{294} normal block at 0x000001E41E471D30, 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 0x000001E41E485B30, 16 bytes long.
 Data: <HkH             > 48 6B 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E41E486490, 16 bytes long.
 Data: < kH             > 20 6B 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E41E480CE0, 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 0x000001E41E485F40, 16 bytes long.
 Data: < jH             > F8 6A 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E41E486440, 16 bytes long.
 Data: < jH             > D0 6A 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E41E485C70, 16 bytes long.
 Data: < jH             > A8 6A 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E41E4863F0, 16 bytes long.
 Data: < jH             > 80 6A 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E41E485590, 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 0x000001E41E4863A0, 16 bytes long.
 Data: <8 G             > 38 0A 47 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E41E480C80, 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 0x000001E41E486710, 16 bytes long.
 Data: <  G             > 10 0A 47 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E41E486350, 16 bytes long.
 Data: <  G             > E8 09 47 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E41E485A40, 16 bytes long.
 Data: <  G             > C0 09 47 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E41E485DB0, 16 bytes long.
 Data: <  G             > 98 09 47 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E41E485EF0, 16 bytes long.
 Data: <p G             > 70 09 47 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E41E4860D0, 16 bytes long.
 Data: <H G             > 48 09 47 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E41E480B00, 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 0x000001E41E485860, 16 bytes long.
 Data: <  G             > 20 09 47 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E41E470920, 320 bytes long.
 Data: <`XH       H     > 60 58 48 1E E4 01 00 00 00 0B 48 1E E4 01 00 00 
{273} normal block at 0x000001E41E485FE0, 16 bytes long.
 Data: <`jH             > 60 6A 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E41E486300, 16 bytes long.
 Data: <8jH             > 38 6A 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E41E4818E0, 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 0x000001E41E486080, 16 bytes long.
 Data: < jH             > 10 6A 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E41E481640, 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 0x000001E41E485CC0, 16 bytes long.
 Data: <XiH             > 58 69 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E41E4866C0, 16 bytes long.
 Data: <0iH             > 30 69 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E41E486030, 16 bytes long.
 Data: < iH             > 08 69 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E41E4862B0, 16 bytes long.
 Data: < hH             > E0 68 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E41E4859A0, 16 bytes long.
 Data: < hH             > B8 68 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E41E4861C0, 16 bytes long.
 Data: < hH             > 90 68 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E41E485E50, 16 bytes long.
 Data: <PPH             > 50 50 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E41E485050, 40 bytes long.
 Data: <P^H     ` F     > 50 5E 48 1E E4 01 00 00 60 DE 46 1E E4 01 00 00 
{259} normal block at 0x000001E41E485B80, 16 bytes long.
 Data: <phH             > 70 68 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E41E486260, 16 bytes long.
 Data: <HhH             > 48 68 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E41E480E00, 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 0x000001E41E486120, 16 bytes long.
 Data: < hH             > 20 68 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E41E486820, 992 bytes long.
 Data: < aH       H     > 20 61 48 1E E4 01 00 00 00 0E 48 1E E4 01 00 00 
{91} normal block at 0x000001E41E481A00, 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 0x000001E41E47E030, 16 bytes long.
 Data: < UH             > 20 55 48 1E E4 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E41E485520, 40 bytes long.
 Data: <0 G       H     > 30 E0 47 1E E4 01 00 00 00 1A 48 1E E4 01 00 00 
{68} normal block at 0x000001E41E47DDB0, 16 bytes long.
 Data: <  r             > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E41E47D3B0, 16 bytes long.
 Data: <@ r             > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E41E47DA40, 16 bytes long.
 Data: < Wo             > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E41E47DEF0, 16 bytes long.
 Data: < Wo             > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E41E47D400, 16 bytes long.
 Data: <P o             > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E41E47D310, 16 bytes long.
 Data: <0 o             > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E41E47DEA0, 16 bytes long.
 Data: <  o             > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E41E47D9A0, 16 bytes long.
 Data: <  o             > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E41E47DE50, 16 bytes long.
 Data: <p o             > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E41E47DD10, 16 bytes long.
 Data: <  m             > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>