Task 38583252

Name HIF2A_A41_A19_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND9429_0
Workunit 31547415
Created 13 Dec 2025, 23:48:37 UTC
Sent 13 Dec 2025, 23:48:44 UTC
Report deadline 18 Dec 2025, 23:48:44 UTC
Received 14 Dec 2025, 5:46:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 2 hours 59 min 56 sec
CPU time 2 hours 58 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 446.36 MB
Peak swap size 6.56 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:47:38 (158028): wrapper (7.9.26016): starting
03:47:38 (158028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A19_0.pdb
QB_A41_A19_0.xml
QB_A41_A19_equil.pdb
QB_A41_A19.inpcrd
QB_A41_A19_input.yaml
QB_A41_A19_mdlambda.pdb
QB_A41_A19_min.pdb
QB_A41_A19_npt.pdb
QB_A41_A19.pdb
QB_A41_A19.prmtop
QB_A41_A19_sys.xml
QB_A41_A19_therm.pdb
run.bat
run.sh
03:47:39 (158028): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:47:39 (158028): 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\17\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\17\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.
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
06:46:26 (158028): C:/Windows/system32/cmd.exe exited; CPU time 10739.000000
06:46:26 (158028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 206086277 bytes.
Dumping objects ->
{3835260} normal block at 0x000002418EF66820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000002418EF666D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000002418EF667B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000002418EF67070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002418EF66C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x0000024190B3CED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000024190BD94E0, 141 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) : {3835171} normal block at 0x000002418EF38730, 8 bytes long.
 Data: <  &#238;&#142;A   > 00 00 EE 8E 41 02 00 00 
{3834557} normal block at 0x0000024190BD9EA0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002418EF38910, 8 bytes long.
 Data: <  &#189; A   > 10 8D BD 90 41 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002418EF3E3C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002418EF26350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002418EF43170, 16 bytes long.
 Data: <hB&#244;&#142;A           > 68 42 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002418EF432B0, 16 bytes long.
 Data: <@B&#244;&#142;A           > 40 42 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002418EF3CA20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002418EF42FE0, 16 bytes long.
 Data: < B&#244;&#142;A           > 18 42 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002418EF42F90, 16 bytes long.
 Data: <&#240;A&#244;&#142;A           > F0 41 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002418EF43580, 16 bytes long.
 Data: <&#200;A&#244;&#142;A           > C8 41 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002418EF439E0, 16 bytes long.
 Data: <&#160;A&#244;&#142;A           > A0 41 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002418EF3EA50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002418EF42F40, 16 bytes long.
 Data: <8&#195;&#242;&#142;A           > 38 C3 F2 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002418EF3D2C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002418EF42EA0, 16 bytes long.
 Data: < &#195;&#242;&#142;A           > 10 C3 F2 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002418EF42B80, 16 bytes long.
 Data: <&#232;&#194;&#242;&#142;A           > E8 C2 F2 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002418EF438F0, 16 bytes long.
 Data: <&#192;&#194;&#242;&#142;A           > C0 C2 F2 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002418EF43AD0, 16 bytes long.
 Data: < &#194;&#242;&#142;A           > 98 C2 F2 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002418EF42D60, 16 bytes long.
 Data: <p&#194;&#242;&#142;A           > 70 C2 F2 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002418EF43260, 16 bytes long.
 Data: <H&#194;&#242;&#142;A           > 48 C2 F2 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002418EF3C9C0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000002418EF43440, 16 bytes long.
 Data: < &#194;&#242;&#142;A           > 20 C2 F2 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002418EF2C220, 320 bytes long.
 Data: <@4&#244;&#142;A   &#192;&#201;&#243;&#142;A   > 40 34 F4 8E 41 02 00 00 C0 C9 F3 8E 41 02 00 00 
{274} normal block at 0x000002418EF42C20, 16 bytes long.
 Data: < A&#244;&#142;A           > 80 41 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002418EF42E00, 16 bytes long.
 Data: <XA&#244;&#142;A           > 58 41 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002418EF3CF60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002418EF438A0, 16 bytes long.
 Data: <0A&#244;&#142;A           > 30 41 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002418EF3CAE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002418EF42D10, 16 bytes long.
 Data: <x@&#244;&#142;A           > 78 40 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002418EF43030, 16 bytes long.
 Data: <P@&#244;&#142;A           > 50 40 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002418EF43850, 16 bytes long.
 Data: <(@&#244;&#142;A           > 28 40 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002418EF42CC0, 16 bytes long.
 Data: < @&#244;&#142;A           > 00 40 F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002418EF42E50, 16 bytes long.
 Data: <&#216;?&#244;&#142;A           > D8 3F F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002418EF43120, 16 bytes long.
 Data: <&#176;?&#244;&#142;A           > B0 3F F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002418EF42BD0, 16 bytes long.
 Data: <&#192;&#234;&#243;&#142;A           > C0 EA F3 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002418EF3EAC0, 40 bytes long.
 Data: <&#208;+&#244;&#142;A   &#208;&#206;&#179; A   > D0 2B F4 8E 41 02 00 00 D0 CE B3 90 41 02 00 00 
{260} normal block at 0x000002418EF43A80, 16 bytes long.
 Data: < ?&#244;&#142;A           > 90 3F F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002418EF433F0, 16 bytes long.
 Data: <h?&#244;&#142;A           > 68 3F F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002418EF3D6E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002418EF43620, 16 bytes long.
 Data: <@?&#244;&#142;A           > 40 3F F4 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002418EF43F40, 992 bytes long.
 Data: < 6&#244;&#142;A   &#224;&#214;&#243;&#142;A   > 20 36 F4 8E 41 02 00 00 E0 D6 F3 8E 41 02 00 00 
{92} normal block at 0x000002418EF3D0E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002418EF38550, 16 bytes long.
 Data: <`&#237;&#243;&#142;A           > 60 ED F3 8E 41 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002418EF3ED60, 40 bytes long.
 Data: <P&#133;&#243;&#142;A   &#224;&#208;&#243;&#142;A   > 50 85 F3 8E 41 02 00 00 E0 D0 F3 8E 41 02 00 00 
{69} normal block at 0x000002418EF38B40, 16 bytes long.
 Data: < &#234;2&#151;&#247;           > 80 EA 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002418EF38AF0, 16 bytes long.
 Data: <@&#233;2&#151;&#247;           > 40 E9 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002418EF386E0, 16 bytes long.
 Data: <&#248;W/&#151;&#247;           > F8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002418EF387D0, 16 bytes long.
 Data: <&#216;W/&#151;&#247;           > D8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002418EF37F10, 16 bytes long.
 Data: <P /&#151;&#247;           > 50 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002418EF38230, 16 bytes long.
 Data: <0 /&#151;&#247;           > 30 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002418EF38690, 16 bytes long.
 Data: <&#224; /&#151;&#247;           > E0 02 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002418EF38190, 16 bytes long.
 Data: <  /&#151;&#247;           > 10 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002418EF38410, 16 bytes long.
 Data: <p /&#151;&#247;           > 70 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002418EF37E20, 16 bytes long.
 Data: < &#192;-&#151;&#247;           > 18 C0 2D 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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