Task 38611093

Name	hif2a_A27_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND9641_0
Workunit	31563881
Created	15 Apr 2026, 16:00:06 UTC
Sent	15 Apr 2026, 16:00:22 UTC
Report deadline	20 Apr 2026, 16:00:22 UTC
Received	16 Apr 2026, 7:47:40 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651090
Run time	2 hours 34 min 32 sec
CPU time	2 hours 34 min 32 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	11,343.27 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	489.32 MB
Peak swap size	24.54 GB
Peak disk usage	2.90 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:05:36 (26516): wrapper (7.9.26016): starting
18:05:36 (26516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
18:05:37 (26516): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:05:37 (26516): 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\69\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\69\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) : {3835146} normal block at 0x00000270AD1FD960, 8 bytes long.
 Data: <    p   > 00 00 1D AD 70 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x00000270AD1ED960, 1080 bytes long.
 Data: <                > 04 88 00 00 CD CD CD CD B0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000270AD1F14D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:55:40 (18944): wrapper (7.9.26016): starting
06:55:40 (18944): 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\69\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:21:16 (18944): C:/Windows/system32/cmd.exe exited; CPU time 9272.265625
09:21:16 (18944): 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: 135182489 bytes.
Dumping objects ->
{1575} normal block at 0x0000027B6A684B00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1564} normal block at 0x0000027B6A684A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1553} normal block at 0x0000027B6A685120, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1542} normal block at 0x0000027B6A684E80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1531} normal block at 0x0000027B6A684DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1500} normal block at 0x0000027B6A66F510, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1489} normal block at 0x0000027B6A66E5F0, 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) : {1486} normal block at 0x0000027B6A685F90, 8 bytes long.
 Data: <   j{   > 00 00 B1 6A 7B 02 00 00 
{889} normal block at 0x0000027B6A66D4C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{311} normal block at 0x0000027B6A686080, 8 bytes long.
 Data: <@lhj{   > 40 6C 68 6A 7B 02 00 00 
{302} normal block at 0x0000027B6A672000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000027B6A685B80, 16 bytes long.
 Data: <Hkhj{           > 48 6B 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000027B6A686760, 16 bytes long.
 Data: < khj{           > 20 6B 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000027B6A680050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000027B6A686710, 16 bytes long.
 Data: < jhj{           > F8 6A 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027B6A686580, 16 bytes long.
 Data: < jhj{           > D0 6A 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027B6A685A90, 16 bytes long.
 Data: < jhj{           > A8 6A 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027B6A685E50, 16 bytes long.
 Data: < jhj{           > 80 6A 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027B6A684A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000027B6A685860, 16 bytes long.
 Data: <  gj{           > 88 00 67 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027B6A67FC90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000027B6A686530, 16 bytes long.
 Data: <` gj{           > 60 00 67 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027B6A685D10, 16 bytes long.
 Data: <8 gj{           > 38 00 67 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027B6A685CC0, 16 bytes long.
 Data: <  gj{           > 10 00 67 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027B6A6866C0, 16 bytes long.
 Data: <  fj{           > E8 FF 66 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027B6A6864E0, 16 bytes long.
 Data: <  fj{           > C0 FF 66 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027B6A685D60, 16 bytes long.
 Data: <  fj{           > 98 FF 66 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027B6A67FED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000027B6A686440, 16 bytes long.
 Data: <p fj{           > 70 FF 66 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027B6A66FF70, 320 bytes long.
 Data: <@dhj{     gj{   > 40 64 68 6A 7B 02 00 00 D0 FE 67 6A 7B 02 00 00 
{281} normal block at 0x0000027B6A686670, 16 bytes long.
 Data: <`jhj{           > 60 6A 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027B6A6861C0, 16 bytes long.
 Data: <8jhj{           > 38 6A 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027B6A67F870, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000027B6A685FE0, 16 bytes long.
 Data: < jhj{           > 10 6A 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027B6A680110, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000027B6A685B30, 16 bytes long.
 Data: <Xihj{           > 58 69 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027B6A6863F0, 16 bytes long.
 Data: <0ihj{           > 30 69 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027B6A685A40, 16 bytes long.
 Data: < ihj{           > 08 69 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027B6A685EF0, 16 bytes long.
 Data: < hhj{           > E0 68 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027B6A6863A0, 16 bytes long.
 Data: < hhj{           > B8 68 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027B6A685900, 16 bytes long.
 Data: < hhj{           > 90 68 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027B6A686260, 16 bytes long.
 Data: <@Phj{           > 40 50 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027B6A685040, 40 bytes long.
 Data: <`bhj{     fj{   > 60 62 68 6A 7B 02 00 00 10 F5 66 6A 7B 02 00 00 
{267} normal block at 0x0000027B6A685AE0, 16 bytes long.
 Data: <phhj{           > 70 68 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027B6A686170, 16 bytes long.
 Data: <Hhhj{           > 48 68 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027B6A67FE70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000027B6A685BD0, 16 bytes long.
 Data: < hhj{           > 20 68 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027B6A686820, 992 bytes long.
 Data: < [hj{   p gj{   > D0 5B 68 6A 7B 02 00 00 70 FE 67 6A 7B 02 00 00 
{99} normal block at 0x0000027B6A6802F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000027B6A67E0A0, 16 bytes long.
 Data: < Nhj{           > 10 4E 68 6A 7B 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000027B6A684E10, 40 bytes long.
 Data: <  gj{     hj{   > A0 E0 67 6A 7B 02 00 00 F0 02 68 6A 7B 02 00 00 
{76} normal block at 0x0000027B6A67DEC0, 16 bytes long.
 Data: <  9             > 80 EA 39 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000027B6A67DA10, 16 bytes long.
 Data: <@ 9             > 40 E9 39 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000027B6A67DB00, 16 bytes long.
 Data: < W6             > F8 57 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027B6A67E230, 16 bytes long.
 Data: < W6             > D8 57 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027B6A67E1E0, 16 bytes long.
 Data: <P 6             > 50 04 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027B6A67DBF0, 16 bytes long.
 Data: <0 6             > 30 04 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027B6A67E000, 16 bytes long.
 Data: <  6             > E0 02 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027B6A67D330, 16 bytes long.
 Data: <  6             > 10 04 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027B6A67DAB0, 16 bytes long.
 Data: <p 6             > 70 04 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027B6A67DE70, 16 bytes long.
 Data: <  4             > 18 C0 34 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>