Task 38623312

Name	HIF2A_2_A33_A12_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND6730_0
Workunit	31573943
Created	21 Apr 2026, 10:13:02 UTC
Sent	21 Apr 2026, 10:13:06 UTC
Report deadline	26 Apr 2026, 10:13:06 UTC
Received	21 Apr 2026, 14:13:38 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	627914
Run time	1 hours 48 min 28 sec
CPU time	1 hours 48 min 28 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	84,059.67 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	491.48 MB
Peak swap size	12.75 GB
Peak disk usage	2.90 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:03:50 (8872): wrapper (7.9.26016): starting
08:03:50 (8872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
08:03:51 (8872): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:03:51 (8872): 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\2\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\2\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) : {3835532} normal block at 0x000001909500F2E0, 8 bytes long.
 Data: <        > 00 00 F9 94 90 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000019096E969D0, 1080 bytes long.
 Data: <Hf              > 48 66 00 00 CD CD CD CD B4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000190950028C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:46:19 (49936): wrapper (7.9.26016): starting
09:46:19 (49936): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
10:13:09 (49936): C:/Windows/system32/cmd.exe exited; CPU time 1656.703125
10:13:09 (49936): 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: 35789320 bytes.
Dumping objects ->
{1962} normal block at 0x00000232A84D4D00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1951} normal block at 0x00000232A84D5390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1940} normal block at 0x00000232A84D51D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1929} normal block at 0x00000232A84D52B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1918} normal block at 0x00000232A84D4FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1887} normal block at 0x00000232A84C2300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1876} normal block at 0x00000232A84BD540, 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) : {1873} normal block at 0x00000232A84D7270, 8 bytes long.
 Data: <    2   > 00 00 AB A8 32 02 00 00 
{1068} normal block at 0x00000232A84BC380, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{310} normal block at 0x00000232A84D7450, 8 bytes long.
 Data: < zM 2   > E0 7A 4D A8 32 02 00 00 
{301} normal block at 0x00000232A84BED40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000232A84D6AF0, 16 bytes long.
 Data: < yM 2           > E8 79 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000232A84D7220, 16 bytes long.
 Data: < yM 2           > C0 79 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000232A84D0B50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000232A84D6C80, 16 bytes long.
 Data: < yM 2           > 98 79 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000232A84D69B0, 16 bytes long.
 Data: <pyM 2           > 70 79 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000232A84D71D0, 16 bytes long.
 Data: <HyM 2           > 48 79 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000232A84D7130, 16 bytes long.
 Data: < yM 2           > 20 79 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000232A84D5320, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000232A84D6AA0, 16 bytes long.
 Data: <  M 2           > E8 19 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000232A84D0AF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000232A84D6B40, 16 bytes long.
 Data: <  M 2           > C0 19 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000232A84D6BE0, 16 bytes long.
 Data: <  M 2           > 98 19 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000232A84D70E0, 16 bytes long.
 Data: <p M 2           > 70 19 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000232A84D6960, 16 bytes long.
 Data: <H M 2           > 48 19 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000232A84D6D70, 16 bytes long.
 Data: <  M 2           > 20 19 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000232A84D6910, 16 bytes long.
 Data: <  M 2           > F8 18 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000232A84D05B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000232A84D6690, 16 bytes long.
 Data: <  M 2           > D0 18 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000232A84D18D0, 320 bytes long.
 Data: < fM 2     M 2   > 90 66 4D A8 32 02 00 00 B0 05 4D A8 32 02 00 00 
{280} normal block at 0x00000232A84D6640, 16 bytes long.
 Data: < yM 2           > 00 79 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000232A84D7310, 16 bytes long.
 Data: < xM 2           > D8 78 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000232A84D0070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000232A84D65F0, 16 bytes long.
 Data: < xM 2           > B0 78 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000232A84D0A90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000232A84D6A50, 16 bytes long.
 Data: < wM 2           > F8 77 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000232A84D66E0, 16 bytes long.
 Data: < wM 2           > D0 77 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000232A84D68C0, 16 bytes long.
 Data: < wM 2           > A8 77 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000232A84D65A0, 16 bytes long.
 Data: < wM 2           > 80 77 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000232A84D7180, 16 bytes long.
 Data: <XwM 2           > 58 77 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000232A84D6550, 16 bytes long.
 Data: <0wM 2           > 30 77 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000232A84D6870, 16 bytes long.
 Data: < TM 2           > 00 54 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000232A84D5400, 40 bytes long.
 Data: <phM 2    #L 2   > 70 68 4D A8 32 02 00 00 00 23 4C A8 32 02 00 00 
{266} normal block at 0x00000232A84D6FA0, 16 bytes long.
 Data: < wM 2           > 10 77 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000232A84D72C0, 16 bytes long.
 Data: < vM 2           > E8 76 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000232A84D0010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000232A84D7090, 16 bytes long.
 Data: < vM 2           > C0 76 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000232A84D76C0, 992 bytes long.
 Data: < pM 2     M 2   > 90 70 4D A8 32 02 00 00 10 00 4D A8 32 02 00 00 
{98} normal block at 0x00000232A84D04F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000232A84CE530, 16 bytes long.
 Data: < NM 2           > C0 4E 4D A8 32 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000232A84D4EC0, 40 bytes long.
 Data: <0 L 2     M 2   > 30 E5 4C A8 32 02 00 00 F0 04 4D A8 32 02 00 00 
{75} normal block at 0x00000232A84CDCC0, 16 bytes long.
 Data: <  Kr            > 80 EA 4B 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000232A84CE5D0, 16 bytes long.
 Data: <@ Kr            > 40 E9 4B 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000232A84CEC10, 16 bytes long.
 Data: < WHr            > F8 57 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000232A84CE940, 16 bytes long.
 Data: < WHr            > D8 57 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000232A84CDE50, 16 bytes long.
 Data: <P Hr            > 50 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000232A84CE1C0, 16 bytes long.
 Data: <0 Hr            > 30 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000232A84CEB70, 16 bytes long.
 Data: <  Hr            > E0 02 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000232A84CDE00, 16 bytes long.
 Data: <  Hr            > 10 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000232A84CE6C0, 16 bytes long.
 Data: <p Hr            > 70 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000232A84CE8F0, 16 bytes long.
 Data: <  Fr            > 18 C0 46 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>