Task 38581579

Name	HIF2A_A41_A42_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND2433_0
Workunit	31546098
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	14 Dec 2025, 4:23:35 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	593978
Run time	3 hours 51 min 1 sec
CPU time	3 hours 43 min 18 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	472.69 MB
Peak swap size	12.54 GB
Peak disk usage	2.94 GB
Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:39:25 (636): wrapper (7.9.26016): starting
07:39:25 (636): 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
07:39:26 (636): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:39:26 (636): 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 0x000001F094676E10, 8 bytes long.
 Data: <  e     > 00 00 65 94 F0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001F0962A2820, 1080 bytes long.
 Data: <,*      X       > 2C 2A 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001F094680FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:25:49 (8304): wrapper (7.9.26016): starting
08:25:49 (8304): 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 0x000002C5E7A27160, 8 bytes long.
 Data: <        > 00 00 98 E7 C5 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000002C5E97078C0, 1080 bytes long.
 Data: <|B              > 7C 42 00 00 CD CD CD CD 84 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002C5E7A313D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:39:44 (9700): wrapper (7.9.26016): starting
08:39:44 (9700): 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 0x000002C12BF56670, 8 bytes long.
 Data: <   +    > 00 00 F1 2B C1 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000002C12DC778C0, 1080 bytes long.
 Data: <hK              > 68 4B 00 00 CD CD CD CD A0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002C12BF613D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:05:26 (16064): wrapper (7.9.26016): starting
10:05:26 (16064): 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 0x00000268E2666990, 8 bytes long.
 Data: <    h   > 00 00 1B E4 68 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x00000268E42D78C0, 1080 bytes long.
 Data: < O      P       > 88 4F 00 00 CD CD CD CD 50 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000268E26713D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:54:26 (19360): wrapper (7.9.26016): starting
15:54:26 (19360): 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 0x000002B43C037240, 8 bytes long.
 Data: <   =    > 00 00 B3 3D B4 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000002B43C0A7380, 1080 bytes long.
 Data: < B              > E4 42 00 00 CD CD CD CD CC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002B43C041110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:23:30 (18856): wrapper (7.9.26016): starting
17:23:30 (18856): 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 0x000001EEDB5271F0, 8 bytes long.
 Data: <  P     > 00 00 50 DB EE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000001EEDD185AC0, 1080 bytes long.
 Data: < V      p       > AC 56 00 00 CD CD CD CD 70 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001EEDB531110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:58:13 (22268): wrapper (7.9.26016): starting
22:58:13 (22268): 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
23:22:18 (22268): C:/Windows/system32/cmd.exe exited; CPU time 1367.843750
23:22:18 (22268): 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: 19402084 bytes.
Dumping objects ->
{3849992} normal block at 0x000001B168D814F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849981} normal block at 0x000001B168D81250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849970} normal block at 0x000001B168D80C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849959} normal block at 0x000001B168D81410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849948} normal block at 0x000001B168D80AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849917} normal block at 0x000001B168E4B820, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849906} normal block at 0x000001B168E10A60, 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 0x000001B167336810, 8 bytes long.
 Data: <  0g&#177;   > 00 00 30 67 B1 01 00 00 
{3849252} normal block at 0x000001B168E0FCA0, 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 0x000001B167336C20, 8 bytes long.
 Data: <&#192; &#225;h&#177;   > C0 12 E1 68 B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B167341080, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B167325B60, 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 0x000001B167342B10, 16 bytes long.
 Data: <&#184;64g&#177;           > B8 36 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B167342B60, 16 bytes long.
 Data: < 64g&#177;           > 90 36 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B16733D590, 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 0x000001B167342CF0, 16 bytes long.
 Data: <h64g&#177;           > 68 36 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B167342AC0, 16 bytes long.
 Data: <@64g&#177;           > 40 36 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B167342F20, 16 bytes long.
 Data: < 64g&#177;           > 18 36 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B167342700, 16 bytes long.
 Data: <&#240;54g&#177;           > F0 35 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B16733CC90, 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 0x000001B167342E30, 16 bytes long.
 Data: <&#200;&#196;3g&#177;           > C8 C4 33 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B16733D950, 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 0x000001B1673423E0, 16 bytes long.
 Data: <&#160;&#196;3g&#177;           > A0 C4 33 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B1673420C0, 16 bytes long.
 Data: <x&#196;3g&#177;           > 78 C4 33 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B167342D90, 16 bytes long.
 Data: <P&#196;3g&#177;           > 50 C4 33 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B1673422F0, 16 bytes long.
 Data: <(&#196;3g&#177;           > 28 C4 33 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B167342CA0, 16 bytes long.
 Data: < &#196;3g&#177;           > 00 C4 33 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B1673424D0, 16 bytes long.
 Data: <&#216;&#195;3g&#177;           > D8 C3 33 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B16733D350, 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 0x000001B1673428E0, 16 bytes long.
 Data: <&#176;&#195;3g&#177;           > B0 C3 33 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B16733C3B0, 320 bytes long.
 Data: <&#224;(4g&#177;   P&#211;3g&#177;   > E0 28 34 67 B1 01 00 00 50 D3 33 67 B1 01 00 00 
{272} normal block at 0x000001B167342660, 16 bytes long.
 Data: <&#208;54g&#177;           > D0 35 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B167342390, 16 bytes long.
 Data: <&#168;54g&#177;           > A8 35 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B16733DB30, 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 0x000001B167342250, 16 bytes long.
 Data: < 54g&#177;           > 80 35 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B16733D530, 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 0x000001B167342DE0, 16 bytes long.
 Data: <&#200;44g&#177;           > C8 34 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B167342610, 16 bytes long.
 Data: <&#160;44g&#177;           > A0 34 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B167342ED0, 16 bytes long.
 Data: <x44g&#177;           > 78 34 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B1673425C0, 16 bytes long.
 Data: <P44g&#177;           > 50 34 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B167342890, 16 bytes long.
 Data: <(44g&#177;           > 28 34 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B167342D40, 16 bytes long.
 Data: < 44g&#177;           > 00 34 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B1673429D0, 16 bytes long.
 Data: < &#198;3g&#177;           > 00 C6 33 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B16733C600, 40 bytes long.
 Data: <&#208;)4g&#177;    &#184;&#228;h&#177;   > D0 29 34 67 B1 01 00 00 20 B8 E4 68 B1 01 00 00 
{258} normal block at 0x000001B167342C50, 16 bytes long.
 Data: <&#224;34g&#177;           > E0 33 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B167342840, 16 bytes long.
 Data: <&#184;34g&#177;           > B8 33 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B16733D4D0, 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 0x000001B167342070, 16 bytes long.
 Data: < 34g&#177;           > 90 33 34 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B167343390, 992 bytes long.
 Data: <p 4g&#177;   &#208;&#212;3g&#177;   > 70 20 34 67 B1 01 00 00 D0 D4 33 67 B1 01 00 00 
{90} normal block at 0x000001B16733D110, 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 0x000001B167336B30, 16 bytes long.
 Data: <P&#199;3g&#177;           > 50 C7 33 67 B1 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B16733C750, 40 bytes long.
 Data: <0k3g&#177;    &#209;3g&#177;   > 30 6B 33 67 B1 01 00 00 10 D1 33 67 B1 01 00 00 
{67} normal block at 0x000001B167336450, 16 bytes long.
 Data: < &#234;JD&#246;           > 80 EA 4A 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B167336680, 16 bytes long.
 Data: <@&#233;JD&#246;           > 40 E9 4A 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B1673369A0, 16 bytes long.
 Data: <&#248;WGD&#246;           > F8 57 47 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B167336F90, 16 bytes long.
 Data: <&#216;WGD&#246;           > D8 57 47 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B167337120, 16 bytes long.
 Data: <P GD&#246;           > 50 04 47 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B1673370D0, 16 bytes long.
 Data: <0 GD&#246;           > 30 04 47 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B167336EF0, 16 bytes long.
 Data: <&#224; GD&#246;           > E0 02 47 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B167336EA0, 16 bytes long.
 Data: <  GD&#246;           > 10 04 47 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B167336F40, 16 bytes long.
 Data: <p GD&#246;           > 70 04 47 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B167336400, 16 bytes long.
 Data: < &#192;ED&#246;           > 18 C0 45 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>