Task 38581580

Name	HIF2A_A41_A42_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND2611_0
Workunit	31546099
Created	12 Dec 2025, 10:52:54 UTC
Sent	12 Dec 2025, 10:54:52 UTC
Report deadline	17 Dec 2025, 10:54:52 UTC
Received	13 Dec 2025, 8:05:20 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	593978
Run time	3 hours 37 min 14 sec
CPU time	3 hours 34 min 51 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	16,494.42 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	472.54 MB
Peak swap size	12.54 GB
Peak disk usage	4.31 GB
Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:54:45 (11396): wrapper (7.9.26016): starting
17:54:45 (11396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A42_0.pdb
QB_A41_A42_0.xml
QB_A41_A42_equil.pdb
QB_A41_A42.inpcrd
QB_A41_A42_input.yaml
QB_A41_A42_mdlambda.pdb
QB_A41_A42_min.pdb
QB_A41_A42_npt.pdb
QB_A41_A42.pdb
QB_A41_A42.prmtop
QB_A41_A42_sys.xml
QB_A41_A42_therm.pdb
run.bat
run.sh
17:54:46 (11396): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:54:46 (11396): 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\35\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\35\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) : {3835219} normal block at 0x0000020EE0F06D50, 8 bytes long.
 Data: <        > 00 00 96 E2 0E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000020EE2C088C0, 1080 bytes long.
 Data: < 3      X       > E4 33 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020EE0F113D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
23:03:18 (16264): wrapper (7.9.26016): starting
23:03:18 (16264): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x000001A04FB57B50, 8 bytes long.
 Data: <  uQ    > 00 00 75 51 A0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000001A0518E42B0, 1080 bytes long.
 Data: <                > AC 1C 00 00 CD CD CD CD 80 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A04FB63210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:04:37 (16968): wrapper (7.9.26016): starting
00:04:37 (16968): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x000001F708DC6F30, 8 bytes long.
 Data: <        > 00 00 81 0A F7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000001F70AB08120, 1080 bytes long.
 Data: <        X       > 98 11 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001F708DD1500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:17:17 (19104): wrapper (7.9.26016): starting
00:17:17 (19104): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x0000021F0F1D7110, 8 bytes long.
 Data: <        > 00 00 16 0F 1F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000021F10FC78C0, 1080 bytes long.
 Data: < D      D       > F4 44 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021F0F1E13D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:48:36 (8820): wrapper (7.9.26016): starting
00:48:36 (8820): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x0000017ABA8E82D0, 8 bytes long.
 Data: <    z   > 00 00 88 BA 7A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000017ABA9CEB50, 1080 bytes long.
 Data: < N      T       > 08 4E 00 00 CD CD CD CD 54 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000017ABA8F2B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:40:05 (5032): wrapper (7.9.26016): starting
01:40:05 (5032): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x0000022C91317FB0, 8 bytes long.
 Data: <  ' ,   > 00 00 27 91 2C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000022C913FEB50, 1080 bytes long.
 Data: < D              > B0 44 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000022C91322B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
02:01:16 (16464): wrapper (7.9.26016): starting
02:01:16 (16464): 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\35\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
03:03:53 (16464): C:/Windows/system32/cmd.exe exited; CPU time 3722.859375
03:03:53 (16464): 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: 54911034 bytes.
Dumping objects ->
{3849991} normal block at 0x0000016FF8FB0920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849980} normal block at 0x0000016FF8FB1560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849969} normal block at 0x0000016FF8FB0D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849958} normal block at 0x0000016FF8FB14F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849947} normal block at 0x0000016FF8FB0840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849916} normal block at 0x0000016FF905CF10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849905} normal block at 0x0000016FF901F390, 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) : {3849902} normal block at 0x0000016FF74787C0, 8 bytes long.
 Data: <  A&#247;o   > 00 00 41 F7 6F 01 00 00 
{3849252} normal block at 0x0000016FF901FED0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848636} normal block at 0x0000016FF7478590, 8 bytes long.
 Data: < 	 &#249;o   > 10 09 02 F9 6F 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000016FF7482B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016FF7465CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000016FF7484760, 16 bytes long.
 Data: < OH&#247;o           > 08 4F 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016FF7484530, 16 bytes long.
 Data: <&#224;NH&#247;o           > E0 4E 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016FF747EDD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000016FF74848F0, 16 bytes long.
 Data: <&#184;NH&#247;o           > B8 4E 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016FF7483F40, 16 bytes long.
 Data: < NH&#247;o           > 90 4E 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016FF7483EF0, 16 bytes long.
 Data: <hNH&#247;o           > 68 4E 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016FF74844E0, 16 bytes long.
 Data: <@NH&#247;o           > 40 4E 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016FF747D160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000016FF74847B0, 16 bytes long.
 Data: <x\F&#247;o           > 78 5C 46 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016FF747E6B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000016FF7484080, 16 bytes long.
 Data: <P\F&#247;o           > 50 5C 46 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016FF7484AD0, 16 bytes long.
 Data: <(\F&#247;o           > 28 5C 46 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016FF7484350, 16 bytes long.
 Data: < \F&#247;o           > 00 5C 46 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016FF7483EA0, 16 bytes long.
 Data: <&#216;[F&#247;o           > D8 5B 46 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016FF7484940, 16 bytes long.
 Data: <&#176;[F&#247;o           > B0 5B 46 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016FF7484800, 16 bytes long.
 Data: < [F&#247;o           > 88 5B 46 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016FF747ED10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000016FF7484A30, 16 bytes long.
 Data: <`[F&#247;o           > 60 5B 46 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016FF7465B60, 320 bytes long.
 Data: <0JH&#247;o    &#237;G&#247;o   > 30 4A 48 F7 6F 01 00 00 10 ED 47 F7 6F 01 00 00 
{272} normal block at 0x0000016FF74842B0, 16 bytes long.
 Data: < NH&#247;o           > 20 4E 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016FF7483D60, 16 bytes long.
 Data: <&#248;MH&#247;o           > F8 4D 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016FF747E650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000016FF7483C70, 16 bytes long.
 Data: <&#208;MH&#247;o           > D0 4D 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016FF747E2F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000016FF7484490, 16 bytes long.
 Data: < MH&#247;o           > 18 4D 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016FF74840D0, 16 bytes long.
 Data: <&#240;LH&#247;o           > F0 4C 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016FF7484710, 16 bytes long.
 Data: <&#200;LH&#247;o           > C8 4C 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016FF74848A0, 16 bytes long.
 Data: <&#160;LH&#247;o           > A0 4C 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016FF7484850, 16 bytes long.
 Data: <xLH&#247;o           > 78 4C 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016FF7484B70, 16 bytes long.
 Data: <PLH&#247;o           > 50 4C 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016FF7483DB0, 16 bytes long.
 Data: <&#240;&#208;G&#247;o           > F0 D0 47 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016FF747D0F0, 40 bytes long.
 Data: <&#176;=H&#247;o    &#207; &#249;o   > B0 3D 48 F7 6F 01 00 00 10 CF 05 F9 6F 01 00 00 
{258} normal block at 0x0000016FF7484990, 16 bytes long.
 Data: <0LH&#247;o           > 30 4C 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016FF7484260, 16 bytes long.
 Data: < LH&#247;o           > 08 4C 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016FF747E0B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000016FF7484440, 16 bytes long.
 Data: <&#224;KH&#247;o           > E0 4B 48 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000016FF7484BE0, 992 bytes long.
 Data: <@DH&#247;o   &#176;&#224;G&#247;o   > 40 44 48 F7 6F 01 00 00 B0 E0 47 F7 6F 01 00 00 
{90} normal block at 0x0000016FF747EB90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000016FF7478450, 16 bytes long.
 Data: <&#208;&#202;G&#247;o           > D0 CA 47 F7 6F 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000016FF747CAD0, 40 bytes long.
 Data: <P&#132;G&#247;o    &#235;G&#247;o   > 50 84 47 F7 6F 01 00 00 90 EB 47 F7 6F 01 00 00 
{67} normal block at 0x0000016FF7478130, 16 bytes long.
 Data: < &#234; x&#246;           > 80 EA 01 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016FF74784A0, 16 bytes long.
 Data: <@&#233; x&#246;           > 40 E9 01 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016FF7477FA0, 16 bytes long.
 Data: <&#248;W&#254;w&#246;           > F8 57 FE 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016FF7478400, 16 bytes long.
 Data: <&#216;W&#254;w&#246;           > D8 57 FE 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016FF7478770, 16 bytes long.
 Data: <P &#254;w&#246;           > 50 04 FE 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016FF7477F50, 16 bytes long.
 Data: <0 &#254;w&#246;           > 30 04 FE 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016FF74783B0, 16 bytes long.
 Data: <&#224; &#254;w&#246;           > E0 02 FE 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016FF7478270, 16 bytes long.
 Data: <  &#254;w&#246;           > 10 04 FE 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016FF7478090, 16 bytes long.
 Data: <p &#254;w&#246;           > 70 04 FE 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016FF7477F00, 16 bytes long.
 Data: < &#192;&#252;w&#246;           > 18 C0 FC 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>