Task 38620552

Name HIF2A_2_A04_A40_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND1714_0
Workunit 31571698
Created 19 Apr 2026, 9:40:18 UTC
Sent 19 Apr 2026, 9:40:31 UTC
Report deadline 24 Apr 2026, 9:40:31 UTC
Received 19 Apr 2026, 12:03:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630189
Run time 2 hours 7 min 28 sec
CPU time 1 hours 44 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 106,066.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 510.14 MB
Peak swap size 12.93 GB
Peak disk usage 3.46 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:56:53 (59868): wrapper (7.9.26016): starting
03:56:53 (59868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A40_0.pdb
QB_A04_A40_0.xml
QB_A04_A40.inpcrd
QB_A04_A40_input.yaml
QB_A04_A40.pdb
QB_A04_A40.prmtop
QB_A04_A40_sys.xml
run.bat
run.sh
03:56:54 (59868): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:56:54 (59868): 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.
tar: run.log: file changed as we read it
06:03:05 (59868): C:/Windows/system32/cmd.exe exited; CPU time 6293.250000
06:03:05 (59868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 228380645 bytes.
Dumping objects ->
{3835311} normal block at 0x0000023158A1CF10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000023158A1C420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000023158A1CC70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x0000023158A1D0D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000023158A1CF80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000002315A774050, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000023158A4F1C0, 140 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) : {3835222} normal block at 0x00000231589EE2B0, 8 bytes long.
 Data: <  &#219;X1   > 00 00 DB 58 31 02 00 00 
{3834596} normal block at 0x0000023158A4E730, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833981} normal block at 0x00000231589EE170, 8 bytes long.
 Data: <&#224;&#225; X1   > E0 E1 9D 58 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x00000231589E1250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000231589E26D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x00000231589F6730, 16 bytes long.
 Data: < w&#159;X1           > 98 77 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000231589F6B40, 16 bytes long.
 Data: <pw&#159;X1           > 70 77 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000231589F0690, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x00000231589F66E0, 16 bytes long.
 Data: <Hw&#159;X1           > 48 77 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000231589F7360, 16 bytes long.
 Data: < w&#159;X1           > 20 77 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000231589F6F00, 16 bytes long.
 Data: <&#248;v&#159;X1           > F8 76 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000231589F70E0, 16 bytes long.
 Data: <&#208;v&#159;X1           > D0 76 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000231589F4A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x00000231589F6C80, 16 bytes long.
 Data: <  &#158;X1           > 08 08 9E 58 31 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000231589F0E10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x00000231589F7180, 16 bytes long.
 Data: <&#224; &#158;X1           > E0 07 9E 58 31 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000231589F6AF0, 16 bytes long.
 Data: <&#184; &#158;X1           > B8 07 9E 58 31 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000231589F6A50, 16 bytes long.
 Data: <  &#158;X1           > 90 07 9E 58 31 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000231589F6A00, 16 bytes long.
 Data: <h &#158;X1           > 68 07 9E 58 31 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000231589F6EB0, 16 bytes long.
 Data: <@ &#158;X1           > 40 07 9E 58 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000231589F6820, 16 bytes long.
 Data: <  &#158;X1           > 18 07 9E 58 31 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000231589F04B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x00000231589F6640, 16 bytes long.
 Data: <&#240; &#158;X1           > F0 06 9E 58 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000231589E06F0, 320 bytes long.
 Data: <@f&#159;X1   &#176; &#159;X1   > 40 66 9F 58 31 02 00 00 B0 04 9F 58 31 02 00 00 
{286} normal block at 0x00000231589F6910, 16 bytes long.
 Data: <&#176;v&#159;X1           > B0 76 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000231589F68C0, 16 bytes long.
 Data: < v&#159;X1           > 88 76 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000231589F01B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x00000231589F65A0, 16 bytes long.
 Data: <`v&#159;X1           > 60 76 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000231589F0B10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x00000231589F6500, 16 bytes long.
 Data: <&#168;u&#159;X1           > A8 75 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000231589F6870, 16 bytes long.
 Data: < u&#159;X1           > 80 75 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000231589F7310, 16 bytes long.
 Data: <Xu&#159;X1           > 58 75 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000231589F7270, 16 bytes long.
 Data: <0u&#159;X1           > 30 75 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000231589F7040, 16 bytes long.
 Data: < u&#159;X1           > 08 75 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000231589F6780, 16 bytes long.
 Data: <&#224;t&#159;X1           > E0 74 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000231589F67D0, 16 bytes long.
 Data: <&#240;G&#159;X1           > F0 47 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000231589F47F0, 40 bytes long.
 Data: <&#208;g&#159;X1   P@wZ1   > D0 67 9F 58 31 02 00 00 50 40 77 5A 31 02 00 00 
{272} normal block at 0x00000231589F64B0, 16 bytes long.
 Data: <&#192;t&#159;X1           > C0 74 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000231589F6AA0, 16 bytes long.
 Data: < t&#159;X1           > 98 74 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000231589F0AB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x00000231589F73B0, 16 bytes long.
 Data: <pt&#159;X1           > 70 74 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000231589F7470, 992 bytes long.
 Data: <&#176;s&#159;X1   &#176; &#159;X1   > B0 73 9F 58 31 02 00 00 B0 0A 9F 58 31 02 00 00 
{104} normal block at 0x00000231589F00F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x00000231589EE530, 16 bytes long.
 Data: < J&#159;X1           > 20 4A 9F 58 31 02 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x00000231589F4A20, 40 bytes long.
 Data: <0&#229;&#158;X1   &#240; &#159;X1   > 30 E5 9E 58 31 02 00 00 F0 00 9F 58 31 02 00 00 
{81} normal block at 0x00000231589EE710, 16 bytes long.
 Data: < &#234;&#146;&#178;&#246;           > 80 EA 92 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000231589EE260, 16 bytes long.
 Data: <@&#233;&#146;&#178;&#246;           > 40 E9 92 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000231589EDC20, 16 bytes long.
 Data: <&#248;W &#178;&#246;           > F8 57 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000231589EE490, 16 bytes long.
 Data: <&#216;W &#178;&#246;           > D8 57 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000231589EDD60, 16 bytes long.
 Data: <P  &#178;&#246;           > 50 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000231589EE440, 16 bytes long.
 Data: <0  &#178;&#246;           > 30 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000231589EE3F0, 16 bytes long.
 Data: <&#224;  &#178;&#246;           > E0 02 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000231589EE210, 16 bytes long.
 Data: <   &#178;&#246;           > 10 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000231589EEAD0, 16 bytes long.
 Data: <p  &#178;&#246;           > 70 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000231589EE800, 16 bytes long.
 Data: < &#192; &#178;&#246;           > 18 C0 8D B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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