Task 38623490

Name	HIF2A_2_A28_A15_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND8013_0
Workunit	31574092
Created	21 Apr 2026, 14:15:04 UTC
Sent	21 Apr 2026, 14:15:07 UTC
Report deadline	26 Apr 2026, 14:15:07 UTC
Received	22 Apr 2026, 7:40:46 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	163955
Run time	1 hours 56 min 4 sec
CPU time	1 hours 48 min 58 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	15,720.45 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	462.64 MB
Peak swap size	8.06 GB
Peak disk usage	2.90 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:46:20 (39384): wrapper (7.9.26016): starting
00:46:20 (39384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
00:46:21 (39384): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:46:21 (39384): 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 'G:\PROGRAM1\BOINC\DATA\slots\1\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 'G:\PROGRAM1\BOINC\DATA\slots\1\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) : {3835191} normal block at 0x0000019FFD67EE20, 8 bytes long.
 Data: <  d     > 00 00 64 FD 9F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000019FFF4A5820, 1080 bytes long.
 Data: <XA              > 58 41 00 00 CD CD CD CD E8 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019FFD672520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:45:01 (23556): wrapper (7.9.26016): starting
07:45:01 (23556): 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 "G:\PROGRAM1\BOINC\DATA\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:40:29 (23556): C:/Windows/system32/cmd.exe exited; CPU time 6538.765625
09:40:29 (23556): 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: 119333054 bytes.
Dumping objects ->
{1624} normal block at 0x0000024FCA2E5350, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{1613} normal block at 0x0000024FCA2E5580, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{1602} normal block at 0x0000024FCA2E5120, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{1591} normal block at 0x0000024FCA2E5190, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{1580} normal block at 0x0000024FCA2E4EF0, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{1549} normal block at 0x0000024FCA2D0A20, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{1538} normal block at 0x0000024FCA2CD500, 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) : {1535} normal block at 0x0000024FCA2E6800, 8 bytes long.
 Data: <  * O   > 00 00 2A CA 4F 02 00 00 
{912} normal block at 0x0000024FCA2CC340, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{307} normal block at 0x0000024FCA2E6440, 8 bytes long.
 Data: <pn. O   > 70 6E 2E CA 4F 02 00 00 
{298} normal block at 0x0000024FCA2D2660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000024FCA2E6710, 16 bytes long.
 Data: <xm. O           > 78 6D 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024FCA2E5E50, 16 bytes long.
 Data: <Pm. O           > 50 6D 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024FCA2DFE40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000024FCA2E63A0, 16 bytes long.
 Data: <(m. O           > 28 6D 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024FCA2E6300, 16 bytes long.
 Data: < m. O           > 00 6D 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024FCA2E62B0, 16 bytes long.
 Data: < l. O           > D8 6C 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024FCA2E6940, 16 bytes long.
 Data: < l. O           > B0 6C 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024FCA2E5200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000024FCA2E5FE0, 16 bytes long.
 Data: <  , O           > F8 F4 2C CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024FCA2DFDE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000024FCA2E6490, 16 bytes long.
 Data: <  , O           > D0 F4 2C CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024FCA2E67B0, 16 bytes long.
 Data: <  , O           > A8 F4 2C CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024FCA2E6350, 16 bytes long.
 Data: <  , O           > 80 F4 2C CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024FCA2E68F0, 16 bytes long.
 Data: <X , O           > 58 F4 2C CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024FCA2E6210, 16 bytes long.
 Data: <0 , O           > 30 F4 2C CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024FCA2E5DB0, 16 bytes long.
 Data: <  , O           > 08 F4 2C CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024FCA2DFA20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000024FCA2E63F0, 16 bytes long.
 Data: <  , O           > E0 F3 2C CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024FCA2CF3E0, 320 bytes long.
 Data: < c. O     - O   > F0 63 2E CA 4F 02 00 00 20 FA 2D CA 4F 02 00 00 
{277} normal block at 0x0000024FCA2E5A90, 16 bytes long.
 Data: < l. O           > 90 6C 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024FCA2E5D60, 16 bytes long.
 Data: <hl. O           > 68 6C 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024FCA2DFD80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000024FCA2E5F40, 16 bytes long.
 Data: <@l. O           > 40 6C 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024FCA2DF6C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000024FCA2E61C0, 16 bytes long.
 Data: < k. O           > 88 6B 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024FCA2E6120, 16 bytes long.
 Data: <`k. O           > 60 6B 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024FCA2E6850, 16 bytes long.
 Data: <8k. O           > 38 6B 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024FCA2E6080, 16 bytes long.
 Data: < k. O           > 10 6B 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024FCA2E68A0, 16 bytes long.
 Data: < j. O           > E8 6A 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024FCA2E66C0, 16 bytes long.
 Data: < j. O           > C0 6A 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024FCA2E5E00, 16 bytes long.
 Data: < P. O           > B0 50 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024FCA2E50B0, 40 bytes long.
 Data: < ^. O     - O   > 00 5E 2E CA 4F 02 00 00 20 0A 2D CA 4F 02 00 00 
{263} normal block at 0x0000024FCA2E5B30, 16 bytes long.
 Data: < j. O           > A0 6A 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024FCA2E6760, 16 bytes long.
 Data: <xj. O           > 78 6A 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024FCA2E01A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000024FCA2E5D10, 16 bytes long.
 Data: <Pj. O           > 50 6A 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024FCA2E6A50, 992 bytes long.
 Data: < ]. O     . O   > 10 5D 2E CA 4F 02 00 00 A0 01 2E CA 4F 02 00 00 
{95} normal block at 0x0000024FCA2DF9C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000024FCA2DDAA0, 16 bytes long.
 Data: <  . O           > 20 0F 2E CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000024FCA2E0F20, 40 bytes long.
 Data: <  - O     - O   > A0 DA 2D CA 4F 02 00 00 C0 F9 2D CA 4F 02 00 00 
{72} normal block at 0x0000024FCA2DDB40, 16 bytes long.
 Data: <                > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024FCA2DDF00, 16 bytes long.
 Data: <@               > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024FCA2DE090, 16 bytes long.
 Data: < W              > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024FCA2DE2C0, 16 bytes long.
 Data: < W              > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024FCA2DD870, 16 bytes long.
 Data: <P               > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024FCA2DD6E0, 16 bytes long.
 Data: <0               > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024FCA2DE270, 16 bytes long.
 Data: <                > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024FCA2DD460, 16 bytes long.
 Data: <                > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024FCA2DD820, 16 bytes long.
 Data: <p               > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024FCA2DD4B0, 16 bytes long.
 Data: <                > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>