Task 38581498

Name HIF2A_A32_A23_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND9672_0
Workunit 31546019
Created 12 Dec 2025, 10:50:15 UTC
Sent 12 Dec 2025, 10:51:20 UTC
Report deadline 17 Dec 2025, 10:51:20 UTC
Received 12 Dec 2025, 17:13:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622154
Run time 2 hours 48 min 27 sec
CPU time 2 hours 36 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,723.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.17 MB
Peak swap size 6.50 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:17:39 (148992): wrapper (7.9.26016): starting
07:17:39 (148992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23_equil.pdb
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23_mdlambda.pdb
QB_A32_A23_min.pdb
QB_A32_A23_npt.pdb
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
QB_A32_A23_therm.pdb
run.bat
run.sh
07:17:40 (148992): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:17:40 (148992): 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) : {3835198} normal block at 0x000001E619A3DF30, 8 bytes long.
 Data: <  :     > 00 00 3A 1B E6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001E61B6C59A0, 1080 bytes long.
 Data: < l      <       > 20 6C 02 00 CD CD CD CD 3C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E619A31870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:21:53 (164464): wrapper (7.9.26016): starting
09:21:53 (164464): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:12:18 (164464): C:/Windows/system32/cmd.exe exited; CPU time 2854.859375
10:12:18 (164464): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 59954200 bytes.
Dumping objects ->
{3849969} normal block at 0x000002544FA55750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849958} normal block at 0x000002544FA55DE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849947} normal block at 0x000002544FA55C90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849936} normal block at 0x000002544FA55B40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849925} normal block at 0x000002544FA55AD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849894} normal block at 0x000002545171B590, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849881} normal block at 0x000002544FA4E000, 8 bytes long.
 Data: <  &#159;OT   > 00 00 9F 4F 54 02 00 00 
{3848644} normal block at 0x000002544FA4E5F0, 8 bytes long.
 Data: <&#160;YwQT   > A0 59 77 51 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002544FA41020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002544FA42880, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002544FA56610, 16 bytes long.
 Data: <&#216;u&#165;OT           > D8 75 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002544FA57010, 16 bytes long.
 Data: <&#176;u&#165;OT           > B0 75 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002544FA50460, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002544FA56F70, 16 bytes long.
 Data: < u&#165;OT           > 88 75 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002544FA56ED0, 16 bytes long.
 Data: <`u&#165;OT           > 60 75 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002544FA56E30, 16 bytes long.
 Data: <8u&#165;OT           > 38 75 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002544FA56FC0, 16 bytes long.
 Data: < u&#165;OT           > 10 75 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002544FA557C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002544FA56840, 16 bytes long.
 Data: <&#168; &#164;OT           > A8 0D A4 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002544FA50B20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002544FA56A70, 16 bytes long.
 Data: <  &#164;OT           > 80 0D A4 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002544FA56CF0, 16 bytes long.
 Data: <X &#164;OT           > 58 0D A4 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002544FA567A0, 16 bytes long.
 Data: <0 &#164;OT           > 30 0D A4 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002544FA56430, 16 bytes long.
 Data: <  &#164;OT           > 08 0D A4 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002544FA56DE0, 16 bytes long.
 Data: <&#224; &#164;OT           > E0 0C A4 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002544FA56B60, 16 bytes long.
 Data: <&#184; &#164;OT           > B8 0C A4 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002544FA50B80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002544FA56520, 16 bytes long.
 Data: <  &#164;OT           > 90 0C A4 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002544FA40C90, 320 bytes long.
 Data: < e&#165;OT     &#165;OT   > 20 65 A5 4F 54 02 00 00 80 0B A5 4F 54 02 00 00 
{276} normal block at 0x000002544FA56CA0, 16 bytes long.
 Data: <&#240;t&#165;OT           > F0 74 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002544FA56F20, 16 bytes long.
 Data: <&#200;t&#165;OT           > C8 74 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002544FA506A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002544FA565C0, 16 bytes long.
 Data: <&#160;t&#165;OT           > A0 74 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002544FA50E20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002544FA56E80, 16 bytes long.
 Data: <&#232;s&#165;OT           > E8 73 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002544FA567F0, 16 bytes long.
 Data: <&#192;s&#165;OT           > C0 73 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002544FA563E0, 16 bytes long.
 Data: < s&#165;OT           > 98 73 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002544FA56570, 16 bytes long.
 Data: <ps&#165;OT           > 70 73 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002544FA56D90, 16 bytes long.
 Data: <Hs&#165;OT           > 48 73 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002544FA56C00, 16 bytes long.
 Data: < s&#165;OT           > 20 73 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002544FA56390, 16 bytes long.
 Data: < ]&#165;OT           > 00 5D A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002544FA55D00, 40 bytes long.
 Data: < c&#165;OT    &#181;qQT   > 90 63 A5 4F 54 02 00 00 90 B5 71 51 54 02 00 00 
{262} normal block at 0x000002544FA564D0, 16 bytes long.
 Data: < s&#165;OT           > 00 73 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002544FA562F0, 16 bytes long.
 Data: <&#216;r&#165;OT           > D8 72 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002544FA50C40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002544FA56700, 16 bytes long.
 Data: <&#176;r&#165;OT           > B0 72 A5 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002544FA572B0, 992 bytes long.
 Data: < g&#165;OT   @ &#165;OT   > 00 67 A5 4F 54 02 00 00 40 0C A5 4F 54 02 00 00 
{94} normal block at 0x000002544FA505E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002544FA4E640, 16 bytes long.
 Data: < &#240;&#163;OT           > 10 F0 A3 4F 54 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002544FA3F010, 40 bytes long.
 Data: <@&#230;&#164;OT   &#224; &#165;OT   > 40 E6 A4 4F 54 02 00 00 E0 05 A5 4F 54 02 00 00 
{71} normal block at 0x000002544FA4DAB0, 16 bytes long.
 Data: < &#234; D&#246;           > 80 EA 81 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002544FA4E780, 16 bytes long.
 Data: <@&#233; D&#246;           > 40 E9 81 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002544FA4DC40, 16 bytes long.
 Data: <&#248;W~D&#246;           > F8 57 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002544FA4DA10, 16 bytes long.
 Data: <&#216;W~D&#246;           > D8 57 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002544FA4E460, 16 bytes long.
 Data: <P ~D&#246;           > 50 04 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002544FA4DFB0, 16 bytes long.
 Data: <0 ~D&#246;           > 30 04 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002544FA4E0F0, 16 bytes long.
 Data: <&#224; ~D&#246;           > E0 02 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002544FA4DF60, 16 bytes long.
 Data: <  ~D&#246;           > 10 04 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002544FA4DC90, 16 bytes long.
 Data: <p ~D&#246;           > 70 04 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002544FA4DA60, 16 bytes long.
 Data: < &#192;|D&#246;           > 18 C0 7C 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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