Task 38582911

Name HIF2A_A14_A09_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND9299_0
Workunit 31547141
Created 13 Dec 2025, 14:42:26 UTC
Sent 13 Dec 2025, 14:42:37 UTC
Report deadline 18 Dec 2025, 14:42:37 UTC
Received 13 Dec 2025, 23:11:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 5 hours 20 min 50 sec
CPU time 4 hours 51 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,331.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.35 MB
Peak swap size 6.62 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:44:50 (5852): wrapper (7.9.26016): starting
09:44:50 (5852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
09:44:52 (5852): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:44:52 (5852): 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\1\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\1\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
15:10:20 (5852): C:/Windows/system32/cmd.exe exited; CPU time 17480.531250
15:10:20 (5852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 278063295 bytes.
Dumping objects ->
{3835576} normal block at 0x00000214440F4B90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x00000214440F4AB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x00000214440F4A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x00000214440F4960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x00000214440F48F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x0000021445D97D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x0000021445D43830, 235 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) : {3835487} normal block at 0x00000214440EDB10, 8 bytes long.
 Data: <  ID    > 00 00 49 44 14 02 00 00 
{3834706} normal block at 0x0000021445D43370, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000214440EDAC0, 8 bytes long.
 Data: <P5&#223;E    > 50 35 DF 45 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000214440E0D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000214440E1A10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000214440F5510, 16 bytes long.
 Data: <&#216;d D            > D8 64 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000214440F5600, 16 bytes long.
 Data: <&#176;d D            > B0 64 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000214440F14A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000214440F5CE0, 16 bytes long.
 Data: < d D            > 88 64 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000214440F5970, 16 bytes long.
 Data: <`d D            > 60 64 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000214440F51F0, 16 bytes long.
 Data: <8d D            > 38 64 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000214440F6140, 16 bytes long.
 Data: < d D            > 10 64 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000214440F4730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000214440F5C90, 16 bytes long.
 Data: < &#230; D            > 18 E6 0D 44 14 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000214440F0DE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000214440F5F10, 16 bytes long.
 Data: <&#240;&#229; D            > F0 E5 0D 44 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000214440F58D0, 16 bytes long.
 Data: <&#200;&#229; D            > C8 E5 0D 44 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000214440F5A10, 16 bytes long.
 Data: <&#160;&#229; D            > A0 E5 0D 44 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000214440F5290, 16 bytes long.
 Data: <x&#229; D            > 78 E5 0D 44 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000214440F5880, 16 bytes long.
 Data: <P&#229; D            > 50 E5 0D 44 14 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000214440F5BF0, 16 bytes long.
 Data: <(&#229; D            > 28 E5 0D 44 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000214440F0780, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000214440F60F0, 16 bytes long.
 Data: < &#229; D            > 00 E5 0D 44 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000214440DE500, 320 bytes long.
 Data: <&#240;` D       D    > F0 60 0F 44 14 02 00 00 80 07 0F 44 14 02 00 00 
{273} normal block at 0x00000214440F5920, 16 bytes long.
 Data: <&#240;c D            > F0 63 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000214440F5BA0, 16 bytes long.
 Data: <&#200;c D            > C8 63 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000214440F0C60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000214440F5B50, 16 bytes long.
 Data: <&#160;c D            > A0 63 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000214440F0F60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000214440F60A0, 16 bytes long.
 Data: <&#232;b D            > E8 62 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000214440F5470, 16 bytes long.
 Data: <&#192;b D            > C0 62 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000214440F5D80, 16 bytes long.
 Data: < b D            > 98 62 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000214440F57E0, 16 bytes long.
 Data: <pb D            > 70 62 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000214440F5790, 16 bytes long.
 Data: <Hb D            > 48 62 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000214440F5420, 16 bytes long.
 Data: < b D            > 20 62 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000214440F53D0, 16 bytes long.
 Data: <PF D            > 50 46 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000214440F4650, 40 bytes long.
 Data: <&#208;S D     }&#217;E    > D0 53 0F 44 14 02 00 00 80 7D D9 45 14 02 00 00 
{259} normal block at 0x00000214440F5EC0, 16 bytes long.
 Data: < b D            > 00 62 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000214440F5F60, 16 bytes long.
 Data: <&#216;a D            > D8 61 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000214440F12C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000214440F5830, 16 bytes long.
 Data: <&#176;a D            > B0 61 0F 44 14 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000214440F61B0, 992 bytes long.
 Data: <0X D    &#192;  D    > 30 58 0F 44 14 02 00 00 C0 12 0F 44 14 02 00 00 
{91} normal block at 0x00000214440F1320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000214440ED020, 16 bytes long.
 Data: <p&#235; D            > 70 EB 0D 44 14 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000214440DEB70, 40 bytes long.
 Data: < &#208; D       D    > 20 D0 0E 44 14 02 00 00 20 13 0F 44 14 02 00 00 
{68} normal block at 0x00000214440EDD90, 16 bytes long.
 Data: < &#234;aw&#246;           > 80 EA 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000214440ED390, 16 bytes long.
 Data: <@&#233;aw&#246;           > 40 E9 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000214440ED980, 16 bytes long.
 Data: <&#248;W^w&#246;           > F8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000214440ED110, 16 bytes long.
 Data: <&#216;W^w&#246;           > D8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000214440ED520, 16 bytes long.
 Data: <P ^w&#246;           > 50 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000214440ED2F0, 16 bytes long.
 Data: <0 ^w&#246;           > 30 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000214440ECFD0, 16 bytes long.
 Data: <&#224; ^w&#246;           > E0 02 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000214440ED250, 16 bytes long.
 Data: <  ^w&#246;           > 10 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000214440EDC50, 16 bytes long.
 Data: <p ^w&#246;           > 70 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000214440ED930, 16 bytes long.
 Data: < &#192;\w&#246;           > 18 C0 5C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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