Task 38617337

Name HIF2A_2_A03_A28_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND1142_0
Workunit 31569022
Created 18 Apr 2026, 3:31:40 UTC
Sent 18 Apr 2026, 3:31:42 UTC
Report deadline 23 Apr 2026, 3:31:42 UTC
Received 18 Apr 2026, 7:10:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627914
Run time 1 hours 51 min 24 sec
CPU time 1 hours 51 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,059.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 494.89 MB
Peak swap size 12.76 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:21:44 (14740): wrapper (7.9.26016): starting
01:21:44 (14740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A28_0.pdb
QB_A03_A28_0.xml
QB_A03_A28.inpcrd
QB_A03_A28_input.yaml
QB_A03_A28.pdb
QB_A03_A28.prmtop
QB_A03_A28_sys.xml
run.bat
run.sh
01:21:45 (14740): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:21:45 (14740): 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
03:09:32 (14740): C:/Windows/system32/cmd.exe exited; CPU time 6684.843750
03:09:32 (14740): 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: 136648649 bytes.
Dumping objects ->
{3835617} normal block at 0x000001EB7723D3B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001EB754F5440, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835595} normal block at 0x000001EB754F5210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835584} normal block at 0x000001EB754F51A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835573} normal block at 0x000001EB754F5600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835542} normal block at 0x000001EB77284110, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x000001EB7729EB30, 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) : {3835528} normal block at 0x000001EB754ED8C0, 8 bytes long.
 Data: <  &#155;u&#235;   > 00 00 9B 75 EB 01 00 00 
{3834723} normal block at 0x000001EB7729EEA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001EB754EE040, 8 bytes long.
 Data: <&#240;c1w&#235;   > F0 63 31 77 EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001EB754E0AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001EB754E2170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001EB754F6A30, 16 bytes long.
 Data: <hnOu&#235;           > 68 6E 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EB754F6080, 16 bytes long.
 Data: <@nOu&#235;           > 40 6E 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EB754EF880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001EB754F61C0, 16 bytes long.
 Data: < nOu&#235;           > 18 6E 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EB754F68A0, 16 bytes long.
 Data: <&#240;mOu&#235;           > F0 6D 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EB754F6170, 16 bytes long.
 Data: <&#200;mOu&#235;           > C8 6D 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EB754F6350, 16 bytes long.
 Data: <&#160;mOu&#235;           > A0 6D 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EB754F52F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001EB754F6670, 16 bytes long.
 Data: < +Nu&#235;           > 88 2B 4E 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EB754EFA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001EB754F5E00, 16 bytes long.
 Data: <`+Nu&#235;           > 60 2B 4E 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EB754F5DB0, 16 bytes long.
 Data: <8+Nu&#235;           > 38 2B 4E 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EB754F6490, 16 bytes long.
 Data: < +Nu&#235;           > 10 2B 4E 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EB754F69E0, 16 bytes long.
 Data: <&#232;*Nu&#235;           > E8 2A 4E 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EB754F5D10, 16 bytes long.
 Data: <&#192;*Nu&#235;           > C0 2A 4E 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EB754F60D0, 16 bytes long.
 Data: < *Nu&#235;           > 98 2A 4E 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EB754F00C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001EB754F5D60, 16 bytes long.
 Data: <p*Nu&#235;           > 70 2A 4E 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EB754E2A70, 320 bytes long.
 Data: <`]Ou&#235;   &#192; Ou&#235;   > 60 5D 4F 75 EB 01 00 00 C0 00 4F 75 EB 01 00 00 
{278} normal block at 0x000001EB754F65D0, 16 bytes long.
 Data: < mOu&#235;           > 80 6D 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EB754F6990, 16 bytes long.
 Data: <XmOu&#235;           > 58 6D 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EB754F0060, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001EB754F6440, 16 bytes long.
 Data: <0mOu&#235;           > 30 6D 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EB754EF940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001EB754F6AD0, 16 bytes long.
 Data: <xlOu&#235;           > 78 6C 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EB754F6940, 16 bytes long.
 Data: <PlOu&#235;           > 50 6C 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EB754F6850, 16 bytes long.
 Data: <(lOu&#235;           > 28 6C 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EB754F5C20, 16 bytes long.
 Data: < lOu&#235;           > 00 6C 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EB754F68F0, 16 bytes long.
 Data: <&#216;kOu&#235;           > D8 6B 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EB754F67B0, 16 bytes long.
 Data: <&#176;kOu&#235;           > B0 6B 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EB754F5CC0, 16 bytes long.
 Data: <&#224;OOu&#235;           > E0 4F 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EB754F4FE0, 40 bytes long.
 Data: <&#192;\Ou&#235;    A(w&#235;   > C0 5C 4F 75 EB 01 00 00 10 41 28 77 EB 01 00 00 
{264} normal block at 0x000001EB754F6620, 16 bytes long.
 Data: < kOu&#235;           > 90 6B 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EB754F6760, 16 bytes long.
 Data: <hkOu&#235;           > 68 6B 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EB754EFE80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001EB754F6030, 16 bytes long.
 Data: <@kOu&#235;           > 40 6B 4F 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EB754F6B40, 992 bytes long.
 Data: <0`Ou&#235;    &#254;Nu&#235;   > 30 60 4F 75 EB 01 00 00 80 FE 4E 75 EB 01 00 00 
{96} normal block at 0x000001EB754EFF40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001EB754EDD70, 16 bytes long.
 Data: <p&#226;Mu&#235;           > 70 E2 4D 75 EB 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001EB754DE270, 40 bytes long.
 Data: <p&#221;Nu&#235;   @&#255;Nu&#235;   > 70 DD 4E 75 EB 01 00 00 40 FF 4E 75 EB 01 00 00 
{73} normal block at 0x000001EB754EDB40, 16 bytes long.
 Data: < &#234;Zh&#246;           > 80 EA 5A 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EB754ED730, 16 bytes long.
 Data: <@&#233;Zh&#246;           > 40 E9 5A 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EB754EDD20, 16 bytes long.
 Data: <&#248;WWh&#246;           > F8 57 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EB754ED550, 16 bytes long.
 Data: <&#216;WWh&#246;           > D8 57 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EB754ED910, 16 bytes long.
 Data: <P Wh&#246;           > 50 04 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EB754EDAF0, 16 bytes long.
 Data: <0 Wh&#246;           > 30 04 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EB754EE360, 16 bytes long.
 Data: <&#224; Wh&#246;           > E0 02 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EB754EE180, 16 bytes long.
 Data: <  Wh&#246;           > 10 04 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EB754ED500, 16 bytes long.
 Data: <p Wh&#246;           > 70 04 57 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EB754ED4B0, 16 bytes long.
 Data: < &#192;Uh&#246;           > 18 C0 55 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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