Task 38620600

Name	HIF2A_2_A36_A24_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND2194_1
Workunit	31567430
Created	19 Apr 2026, 10:14:15 UTC
Sent	19 Apr 2026, 10:14:21 UTC
Report deadline	24 Apr 2026, 10:14:21 UTC
Received	20 Apr 2026, 12:59:54 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	632144
Run time	1 hours 57 min 57 sec
CPU time	1 hours 52 min 15 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	29,155.70 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	442.03 MB
Peak swap size	6.51 GB
Peak disk usage	2.88 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:43:34 (93000): wrapper (7.9.26016): starting
03:43:34 (93000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A24_0.pdb
QB_A36_A24_0.xml
QB_A36_A24.inpcrd
QB_A36_A24_input.yaml
QB_A36_A24.pdb
QB_A36_A24.prmtop
QB_A36_A24_sys.xml
run.bat
run.sh
03:43:35 (93000): Library/usr/bin/tar.exe exited; CPU time 0.031250
03:43:35 (93000): 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) : {3835539} normal block at 0x00000210FD5B0320, 8 bytes long.
 Data: <        > 00 00 19 FF 10 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x00000210FD5B7200, 1080 bytes long.
 Data: < k      h       > BC 6B 01 00 CD CD CD CD 68 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000210FD5A4800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:00:36 (12416): wrapper (7.9.26016): starting
08:00:36 (12416): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1881} normal block at 0x000002C4C9E76B70, 8 bytes long.
 Data: <  /     > 00 00 2F CA C4 02 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000002C4C9E77730, 1080 bytes long.
 Data: < =              > B4 3D 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
08:00:42 (62700): wrapper (7.9.26016): starting
08:00:42 (62700): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
08:56:26 (62700): C:/Windows/system32/cmd.exe exited; CPU time 3277.000000
08:56:26 (62700): 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: 90462596 bytes.
Dumping objects ->
{1970} normal block at 0x0000021EE1E67030, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1959} normal block at 0x0000021EE1E66E00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1948} normal block at 0x0000021EE1E66D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1937} normal block at 0x0000021EE1E66EE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1926} normal block at 0x0000021EE1E66C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1895} normal block at 0x0000021EE1E51D50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1884} normal block at 0x0000021EE1E510C0, 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) : {1881} normal block at 0x0000021EE1E675A0, 8 bytes long.
 Data: <  '     > 00 00 27 E2 1E 02 00 00 
{1070} normal block at 0x0000021EE1E4E940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{309} normal block at 0x0000021EE1E67960, 8 bytes long.
 Data: <        > 20 85 E6 E1 1E 02 00 00 
{300} normal block at 0x0000021EE1E53860, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000021EE1E67D20, 16 bytes long.
 Data: <(               > 28 84 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021EE1E67AA0, 16 bytes long.
 Data: <                > 00 84 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021EE1E61CB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000021EE1E672D0, 16 bytes long.
 Data: <                > D8 83 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021EE1E67780, 16 bytes long.
 Data: <                > B0 83 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021EE1E67870, 16 bytes long.
 Data: <                > 88 83 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021EE1E67C80, 16 bytes long.
 Data: <`               > 60 83 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021EE1E66AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000021EE1E679B0, 16 bytes long.
 Data: <(.              > 28 2E E5 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021EE1E60F30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000021EE1E674B0, 16 bytes long.
 Data: < .              > 00 2E E5 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021EE1E67910, 16 bytes long.
 Data: < -              > D8 2D E5 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021EE1E67140, 16 bytes long.
 Data: < -              > B0 2D E5 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021EE1E67190, 16 bytes long.
 Data: < -              > 88 2D E5 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021EE1E671E0, 16 bytes long.
 Data: <`-              > 60 2D E5 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021EE1E67A00, 16 bytes long.
 Data: <8-              > 38 2D E5 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021EE1E61710, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000021EE1E67730, 16 bytes long.
 Data: < -              > 10 2D E5 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021EE1E52D10, 320 bytes long.
 Data: <0w              > 30 77 E6 E1 1E 02 00 00 10 17 E6 E1 1E 02 00 00 
{279} normal block at 0x0000021EE1E676E0, 16 bytes long.
 Data: <@               > 40 83 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021EE1E67690, 16 bytes long.
 Data: <                > 18 83 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021EE1E616B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000021EE1E67500, 16 bytes long.
 Data: <                > F0 82 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021EE1E61290, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000021EE1E67E10, 16 bytes long.
 Data: <8               > 38 82 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021EE1E67460, 16 bytes long.
 Data: <                > 10 82 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021EE1E67370, 16 bytes long.
 Data: <                > E8 81 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021EE1E67CD0, 16 bytes long.
 Data: <                > C0 81 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021EE1E67280, 16 bytes long.
 Data: <                > 98 81 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021EE1E67FA0, 16 bytes long.
 Data: <p               > 70 81 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021EE1E67DC0, 16 bytes long.
 Data: <pn              > 70 6E E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021EE1E66E70, 40 bytes long.
 Data: < }      P       > C0 7D E6 E1 1E 02 00 00 50 1D E5 E1 1E 02 00 00 
{265} normal block at 0x0000021EE1E67550, 16 bytes long.
 Data: <P               > 50 81 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021EE1E67F50, 16 bytes long.
 Data: <(               > 28 81 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021EE1E61B30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000021EE1E67AF0, 16 bytes long.
 Data: <                > 00 81 E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021EE1E68100, 992 bytes long.
 Data: < z      0       > F0 7A E6 E1 1E 02 00 00 30 1B E6 E1 1E 02 00 00 
{97} normal block at 0x0000021EE1E611D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000021EE1E5EF40, 16 bytes long.
 Data: < m              > 20 6D E6 E1 1E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021EE1E66D20, 40 bytes long.
 Data: <@               > 40 EF E5 E1 1E 02 00 00 D0 11 E6 E1 1E 02 00 00 
{74} normal block at 0x0000021EE1E5F3F0, 16 bytes long.
 Data: <  @             > 80 EA 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021EE1E5EDB0, 16 bytes long.
 Data: <@ @             > 40 E9 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021EE1E5ED10, 16 bytes long.
 Data: < W=             > F8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021EE1E5F670, 16 bytes long.
 Data: < W=             > D8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021EE1E5F3A0, 16 bytes long.
 Data: <P =             > 50 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021EE1E5F710, 16 bytes long.
 Data: <0 =             > 30 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021EE1E5EC20, 16 bytes long.
 Data: <  =             > E0 02 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021EE1E5F120, 16 bytes long.
 Data: <  =             > 10 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021EE1E5F530, 16 bytes long.
 Data: <p =             > 70 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021EE1E5F7B0, 16 bytes long.
 Data: <  ;             > 18 C0 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>