Task 38582825

Name	HIF2A_A24_A13_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND2436_0
Workunit	31547068
Created	13 Dec 2025, 12:35:07 UTC
Sent	13 Dec 2025, 12:35:13 UTC
Report deadline	18 Dec 2025, 12:35:13 UTC
Received	14 Dec 2025, 22:55:44 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	578189
Run time	3 hours 58 min 28 sec
CPU time	3 hours 58 min 28 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	13,172.08 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	447.47 MB
Peak swap size	6.48 GB
Peak disk usage	4.37 GB
Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:36:27 (118812): wrapper (7.9.26016): starting
08:36:27 (118812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A13_0.pdb
QB_A24_A13_0.xml
QB_A24_A13_equil.pdb
QB_A24_A13.inpcrd
QB_A24_A13_input.yaml
QB_A24_A13_mdlambda.pdb
QB_A24_A13_min.pdb
QB_A24_A13_npt.pdb
QB_A24_A13.pdb
QB_A24_A13.prmtop
QB_A24_A13_sys.xml
QB_A24_A13_therm.pdb
run.bat
run.sh
08:36:28 (118812): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:36:28 (118812): 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 'D:\ProgramData\BOINC\slots\18\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 'D:\ProgramData\BOINC\slots\18\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) : {3835262} normal block at 0x0000026C57CBF030, 8 bytes long.
 Data: <   Wl   > 00 00 C8 57 6C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000026C598AA730, 1080 bytes long.
 Data: <$       l       > 24 C5 01 00 CD CD CD CD 6C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000026C57CC1190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:52:27 (122152): wrapper (7.9.26016): starting
08:52:27 (122152): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x000002D86EDCF440, 8 bytes long.
 Data: <   n    > 00 00 D8 6E D8 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848633} normal block at 0x000002D87092DFB0, 1080 bytes long.
 Data: <                > D4 D7 01 00 CD CD CD CD 18 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002D86EDD1190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:17:10 (117796): wrapper (7.9.26016): starting
09:17:10 (117796): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x000001DFB283F440, 8 bytes long.
 Data: <  Z     > 00 00 5A B4 DF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848633} normal block at 0x000001DFB449DD70, 1080 bytes long.
 Data: <        8       > 9C 98 01 00 CD CD CD CD 38 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001DFB2840C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:48:18 (93712): wrapper (7.9.26016): starting
12:48:18 (93712): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x0000024A3FCBEE90, 8 bytes long.
 Data: <  TAJ   > 00 00 54 41 4A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848633} normal block at 0x0000024A41875040, 1080 bytes long.
 Data: <        d       > F8 D9 01 00 CD CD CD CD 64 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000024A3FCC1180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:14:51 (126972): wrapper (7.9.26016): starting
14:14:51 (126972): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x000001AE83A1DD50, 8 bytes long.
 Data: <  K     > 00 00 4B 85 AE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848633} normal block at 0x000001AE855DF2D0, 1080 bytes long.
 Data: <,               > 2C CC 01 00 CD CD CD CD FC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001AE83A224D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:24:48 (123576): wrapper (7.9.26016): starting
15:24:48 (123576): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x000002539A4CF3A0, 8 bytes long.
 Data: <  F S   > 00 00 46 9A 53 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848633} normal block at 0x000002539C075040, 1080 bytes long.
 Data: <D       4       > 44 E8 01 00 CD CD CD CD 34 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002539A4D1190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:36:23 (15104): wrapper (7.9.26016): starting
16:36:23 (15104): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:55:18 (15104): C:/Windows/system32/cmd.exe exited; CPU time 1058.171875
16:55:18 (15104): 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: 23058268 bytes.
Dumping objects ->
{3850034} normal block at 0x00000139DAE61B40, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3850023} normal block at 0x00000139DAE61980, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3850012} normal block at 0x00000139DAE61910, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850001} normal block at 0x00000139DAE61600, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3849990} normal block at 0x00000139DAE619F0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3849959} normal block at 0x00000139DAF0E0C0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3849948} normal block at 0x00000139DAFF8E20, 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) : {3849945} normal block at 0x00000139D93B04A0, 8 bytes long.
 Data: <  5&#217;9   > 00 00 35 D9 39 01 00 00 
{3849277} normal block at 0x00000139DAFF86A0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848634} normal block at 0x00000139D93B0400, 8 bytes long.
 Data: <p&#237;&#246;&#218;9   > 70 ED F6 DA 39 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000139D93B21A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000139D9396330, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000139D93A70C0, 16 bytes long.
 Data: < B;&#217;9           > 98 42 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000139D93A71B0, 16 bytes long.
 Data: <pB;&#217;9           > 70 42 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000139D93ABF20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000139D93A6F30, 16 bytes long.
 Data: <HB;&#217;9           > 48 42 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000139D93A7160, 16 bytes long.
 Data: < B;&#217;9           > 20 42 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000139D93A7250, 16 bytes long.
 Data: <&#248;A;&#217;9           > F8 41 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000139D93A6580, 16 bytes long.
 Data: <&#208;A;&#217;9           > D0 41 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000139D93AD760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000139D93A6EE0, 16 bytes long.
 Data: <&#200;b9&#217;9           > C8 62 39 D9 39 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000139D93AB8C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000139D93A6E90, 16 bytes long.
 Data: <&#160;b9&#217;9           > A0 62 39 D9 39 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000139D93A6E40, 16 bytes long.
 Data: <xb9&#217;9           > 78 62 39 D9 39 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000139D93A6530, 16 bytes long.
 Data: <Pb9&#217;9           > 50 62 39 D9 39 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000139D93A6940, 16 bytes long.
 Data: <(b9&#217;9           > 28 62 39 D9 39 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000139D93B00E0, 16 bytes long.
 Data: < b9&#217;9           > 00 62 39 D9 39 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000139D93B0040, 16 bytes long.
 Data: <&#216;a9&#217;9           > D8 61 39 D9 39 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000139D93ABAA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000139D93AFD70, 16 bytes long.
 Data: <&#176;a9&#217;9           > B0 61 39 D9 39 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000139D93961B0, 320 bytes long.
 Data: <p&#253;:&#217;9   &#160;&#186;:&#217;9   > 70 FD 3A D9 39 01 00 00 A0 BA 3A D9 39 01 00 00 
{271} normal block at 0x00000139D93AFFF0, 16 bytes long.
 Data: <&#176;A;&#217;9           > B0 41 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000139D93B03B0, 16 bytes long.
 Data: < A;&#217;9           > 88 41 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000139D93AB440, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000139D93AFEB0, 16 bytes long.
 Data: <`A;&#217;9           > 60 41 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000139D93AB320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000139D93AFF00, 16 bytes long.
 Data: <&#168;@;&#217;9           > A8 40 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000139D93B02C0, 16 bytes long.
 Data: < @;&#217;9           > 80 40 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000139D93AFF50, 16 bytes long.
 Data: <X@;&#217;9           > 58 40 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000139D93AFE60, 16 bytes long.
 Data: <0@;&#217;9           > 30 40 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000139D93AFE10, 16 bytes long.
 Data: < @;&#217;9           > 08 40 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000139D93AFDC0, 16 bytes long.
 Data: <&#224;?;&#217;9           > E0 3F 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000139D93B0450, 16 bytes long.
 Data: < &#210;:&#217;9           > 90 D2 3A D9 39 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000139D93AD290, 40 bytes long.
 Data: <P ;&#217;9   &#192;&#224;&#240;&#218;9   > 50 04 3B D9 39 01 00 00 C0 E0 F0 DA 39 01 00 00 
{257} normal block at 0x00000139D93B0270, 16 bytes long.
 Data: <&#192;?;&#217;9           > C0 3F 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000139D93B01D0, 16 bytes long.
 Data: < ?;&#217;9           > 98 3F 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000139D93ABEC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000139D93AFFA0, 16 bytes long.
 Data: <p?;&#217;9           > 70 3F 3B D9 39 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000139D93B3F70, 992 bytes long.
 Data: <&#160;&#255;:&#217;9   &#192;&#190;:&#217;9   > A0 FF 3A D9 39 01 00 00 C0 BE 3A D9 39 01 00 00 
{89} normal block at 0x00000139D93AB380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000139D93A7110, 16 bytes long.
 Data: <0&#213;:&#217;9           > 30 D5 3A D9 39 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000139D93AD530, 40 bytes long.
 Data: < q:&#217;9    &#179;:&#217;9   > 10 71 3A D9 39 01 00 00 80 B3 3A D9 39 01 00 00 
{66} normal block at 0x00000139D93A7430, 16 bytes long.
 Data: < &#234;&#163;&#245;&#247;           > 80 EA A3 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000139D93A7390, 16 bytes long.
 Data: <@&#233;&#163;&#245;&#247;           > 40 E9 A3 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000139D93A6800, 16 bytes long.
 Data: <&#248;W&#160;&#245;&#247;           > F8 57 A0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000139D93A7340, 16 bytes long.
 Data: <&#216;W&#160;&#245;&#247;           > D8 57 A0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000139D93A6B70, 16 bytes long.
 Data: <P &#160;&#245;&#247;           > 50 04 A0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000139D93A72F0, 16 bytes long.
 Data: <0 &#160;&#245;&#247;           > 30 04 A0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000139D93A6BC0, 16 bytes long.
 Data: <&#224; &#160;&#245;&#247;           > E0 02 A0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000139D93A67B0, 16 bytes long.
 Data: <  &#160;&#245;&#247;           > 10 04 A0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000139D93A6710, 16 bytes long.
 Data: <p &#160;&#245;&#247;           > 70 04 A0 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000139D93A6F80, 16 bytes long.
 Data: < &#192;&#158;&#245;&#247;           > 18 C0 9E F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>