Task 38583326

Name HIF2A_A41_A01_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND1206_0
Workunit 31547473
Created 14 Dec 2025, 1:37:15 UTC
Sent 14 Dec 2025, 1:37:20 UTC
Report deadline 19 Dec 2025, 1:37:20 UTC
Received 14 Dec 2025, 5:04:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636922
Run time 3 hours 25 min 18 sec
CPU time 3 hours 25 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,983.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.70 MB
Peak swap size 12.50 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:38:49 (17704): wrapper (7.9.26016): starting
20:38:49 (17704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A01_0.pdb
QB_A41_A01_0.xml
QB_A41_A01_equil.pdb
QB_A41_A01.inpcrd
QB_A41_A01_input.yaml
QB_A41_A01_mdlambda.pdb
QB_A41_A01_min.pdb
QB_A41_A01_npt.pdb
QB_A41_A01.pdb
QB_A41_A01.prmtop
QB_A41_A01_sys.xml
QB_A41_A01_therm.pdb
run.bat
run.sh
20:38:50 (17704): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:38:50 (17704): 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\25\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\25\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
00:03:11 (17704): C:/Windows/system32/cmd.exe exited; CPU time 12301.531250
00:03:11 (17704): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 241334619 bytes.
Dumping objects ->
{3835556} normal block at 0x0000025A66998820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000025A66998EB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x0000025A66999460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835523} normal block at 0x0000025A66998970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x0000025A669994D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835481} normal block at 0x0000025A68647F90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000025A6865E670, 102 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) : {3835467} normal block at 0x0000025A6696D8D0, 8 bytes long.
 Data: <  &#147;fZ   > 00 00 93 66 5A 02 00 00 
{3834692} normal block at 0x0000025A6865ED50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000025A6696DA10, 8 bytes long.
 Data: < 8jhZ   > 10 38 6A 68 5A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000025A66960CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025A66961920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000025A66976130, 16 bytes long.
 Data: <Xf&#151;fZ           > 58 66 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025A66975910, 16 bytes long.
 Data: <0f&#151;fZ           > 30 66 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025A669713E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000025A66975C80, 16 bytes long.
 Data: < f&#151;fZ           > 08 66 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025A669760E0, 16 bytes long.
 Data: <&#224;e&#151;fZ           > E0 65 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025A669757D0, 16 bytes long.
 Data: <&#184;e&#151;fZ           > B8 65 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025A66975960, 16 bytes long.
 Data: < e&#151;fZ           > 90 65 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025A66970400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000025A66975820, 16 bytes long.
 Data: <&#184; &#150;fZ           > B8 06 96 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025A66971920, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000025A66975690, 16 bytes long.
 Data: <  &#150;fZ           > 90 06 96 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025A66975A50, 16 bytes long.
 Data: <h &#150;fZ           > 68 06 96 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025A66975550, 16 bytes long.
 Data: <@ &#150;fZ           > 40 06 96 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025A66975A00, 16 bytes long.
 Data: <  &#150;fZ           > 18 06 96 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025A66975F00, 16 bytes long.
 Data: <&#240; &#150;fZ           > F0 05 96 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025A669754B0, 16 bytes long.
 Data: <&#200; &#150;fZ           > C8 05 96 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025A669712C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000025A66975DC0, 16 bytes long.
 Data: <&#160; &#150;fZ           > A0 05 96 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025A669605A0, 320 bytes long.
 Data: <&#192;]&#151;fZ   &#192; &#151;fZ   > C0 5D 97 66 5A 02 00 00 C0 12 97 66 5A 02 00 00 
{279} normal block at 0x0000025A66975500, 16 bytes long.
 Data: <pe&#151;fZ           > 70 65 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025A66975640, 16 bytes long.
 Data: <He&#151;fZ           > 48 65 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025A669715C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000025A66975D70, 16 bytes long.
 Data: < e&#151;fZ           > 20 65 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025A66970D80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000025A669762C0, 16 bytes long.
 Data: <hd&#151;fZ           > 68 64 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025A66975B90, 16 bytes long.
 Data: <@d&#151;fZ           > 40 64 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025A66975780, 16 bytes long.
 Data: < d&#151;fZ           > 18 64 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025A669755A0, 16 bytes long.
 Data: <&#240;c&#151;fZ           > F0 63 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025A66976090, 16 bytes long.
 Data: <&#200;c&#151;fZ           > C8 63 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025A66975F50, 16 bytes long.
 Data: <&#160;c&#151;fZ           > A0 63 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025A669756E0, 16 bytes long.
 Data: <  &#151;fZ           > 20 03 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025A66970320, 40 bytes long.
 Data: <&#224;V&#151;fZ     dhZ   > E0 56 97 66 5A 02 00 00 90 7F 64 68 5A 02 00 00 
{265} normal block at 0x0000025A66975B40, 16 bytes long.
 Data: < c&#151;fZ           > 80 63 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025A669755F0, 16 bytes long.
 Data: <Xc&#151;fZ           > 58 63 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025A66971440, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000025A66976270, 16 bytes long.
 Data: <0c&#151;fZ           > 30 63 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025A66976330, 992 bytes long.
 Data: <pb&#151;fZ   @ &#151;fZ   > 70 62 97 66 5A 02 00 00 40 14 97 66 5A 02 00 00 
{97} normal block at 0x0000025A66971320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000025A6696CFC0, 16 bytes long.
 Data: <&#192; &#151;fZ           > C0 05 97 66 5A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000025A669705C0, 40 bytes long.
 Data: <&#192;&#207;&#150;fZ     &#151;fZ   > C0 CF 96 66 5A 02 00 00 20 13 97 66 5A 02 00 00 
{74} normal block at 0x0000025A6696D150, 16 bytes long.
 Data: < &#234;MD&#247;           > 80 EA 4D 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025A6696D600, 16 bytes long.
 Data: <@&#233;MD&#247;           > 40 E9 4D 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025A6696D9C0, 16 bytes long.
 Data: <&#248;WJD&#247;           > F8 57 4A 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025A6696D0B0, 16 bytes long.
 Data: <&#216;WJD&#247;           > D8 57 4A 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025A6696D880, 16 bytes long.
 Data: <P JD&#247;           > 50 04 4A 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025A6696D920, 16 bytes long.
 Data: <0 JD&#247;           > 30 04 4A 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025A6696D100, 16 bytes long.
 Data: <&#224; JD&#247;           > E0 02 4A 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025A6696D1F0, 16 bytes long.
 Data: <  JD&#247;           > 10 04 4A 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025A6696DBA0, 16 bytes long.
 Data: <p JD&#247;           > 70 04 4A 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025A6696D970, 16 bytes long.
 Data: < &#192;HD&#247;           > 18 C0 48 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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