Task 38618756

Name HIF2A_2_A09_A10_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND9347_0
Workunit 31570204
Created 18 Apr 2026, 15:30:57 UTC
Sent 18 Apr 2026, 15:31:03 UTC
Report deadline 23 Apr 2026, 15:31:03 UTC
Received 19 Apr 2026, 4:14:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 2 hours 5 min 18 sec
CPU time 2 hours 5 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.84 MB
Peak swap size 12.55 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:21:08 (288): wrapper (7.9.26016): starting
04:21:08 (288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
04:21:09 (288): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:21:09 (288): 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\2\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\2\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
06:20:25 (288): C:/Windows/system32/cmd.exe exited; CPU time 7518.296875
06:20:25 (288): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 94959625 bytes.
Dumping objects ->
{3835332} normal block at 0x000001A0FD870B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x000001A0FD870D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x000001A0FD8713A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x000001A0FD8708B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001A0FD870CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x000001A0FD964950, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001A0FD880AA0, 160 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) : {3835243} normal block at 0x000001A0FBD385C0, 8 bytes long.
 Data: <  &#199;&#251;&#160;   > 00 00 C7 FB A0 01 00 00 
{3834597} normal block at 0x000001A0FD880800, 160 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 0x000001A0FBD38570, 8 bytes long.
 Data: <p &#156;&#253;&#160;   > 70 1A 9C FD A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001A0FBD42380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A0FBD2B370, 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 0x000001A0FBD43F50, 16 bytes long.
 Data: <(F&#212;&#251;&#160;           > 28 46 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A0FBD43FA0, 16 bytes long.
 Data: < F&#212;&#251;&#160;           > 00 46 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A0FBD3EFC0, 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 0x000001A0FBD43F00, 16 bytes long.
 Data: <&#216;E&#212;&#251;&#160;           > D8 45 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A0FBD43B40, 16 bytes long.
 Data: <&#176;E&#212;&#251;&#160;           > B0 45 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A0FBD43AA0, 16 bytes long.
 Data: < E&#212;&#251;&#160;           > 88 45 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A0FBD434B0, 16 bytes long.
 Data: <`E&#212;&#251;&#160;           > 60 45 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A0FBD3D090, 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 0x000001A0FBD43780, 16 bytes long.
 Data: < ^&#210;&#251;&#160;           > 88 5E D2 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A0FBD3EE40, 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 0x000001A0FBD43A00, 16 bytes long.
 Data: <`^&#210;&#251;&#160;           > 60 5E D2 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A0FBD43960, 16 bytes long.
 Data: <8^&#210;&#251;&#160;           > 38 5E D2 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A0FBD438C0, 16 bytes long.
 Data: < ^&#210;&#251;&#160;           > 10 5E D2 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A0FBD43870, 16 bytes long.
 Data: <&#232;]&#210;&#251;&#160;           > E8 5D D2 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A0FBD43280, 16 bytes long.
 Data: <&#192;]&#210;&#251;&#160;           > C0 5D D2 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A0FBD43730, 16 bytes long.
 Data: < ]&#210;&#251;&#160;           > 98 5D D2 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A0FBD3F4A0, 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 0x000001A0FBD43D70, 16 bytes long.
 Data: <p]&#210;&#251;&#160;           > 70 5D D2 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A0FBD25D70, 320 bytes long.
 Data: <p=&#212;&#251;&#160;   &#160;&#244;&#211;&#251;&#160;   > 70 3D D4 FB A0 01 00 00 A0 F4 D3 FB A0 01 00 00 
{279} normal block at 0x000001A0FBD44090, 16 bytes long.
 Data: <@E&#212;&#251;&#160;           > 40 45 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A0FBD433C0, 16 bytes long.
 Data: < E&#212;&#251;&#160;           > 18 45 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A0FBD3EC60, 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 0x000001A0FBD43C80, 16 bytes long.
 Data: <&#240;D&#212;&#251;&#160;           > F0 44 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A0FBD3EC00, 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 0x000001A0FBD431E0, 16 bytes long.
 Data: <8D&#212;&#251;&#160;           > 38 44 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A0FBD435A0, 16 bytes long.
 Data: < D&#212;&#251;&#160;           > 10 44 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A0FBD43BE0, 16 bytes long.
 Data: <&#232;C&#212;&#251;&#160;           > E8 43 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A0FBD43690, 16 bytes long.
 Data: <&#192;C&#212;&#251;&#160;           > C0 43 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A0FBD43D20, 16 bytes long.
 Data: < C&#212;&#251;&#160;           > 98 43 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A0FBD43190, 16 bytes long.
 Data: <pC&#212;&#251;&#160;           > 70 43 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A0FBD43820, 16 bytes long.
 Data: <@&#214;&#211;&#251;&#160;           > 40 D6 D3 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A0FBD3D640, 40 bytes long.
 Data: < 8&#212;&#251;&#160;   PI&#150;&#253;&#160;   > 20 38 D4 FB A0 01 00 00 50 49 96 FD A0 01 00 00 
{265} normal block at 0x000001A0FBD43B90, 16 bytes long.
 Data: <PC&#212;&#251;&#160;           > 50 43 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A0FBD43640, 16 bytes long.
 Data: <(C&#212;&#251;&#160;           > 28 43 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A0FBD3E8A0, 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 0x000001A0FBD440E0, 16 bytes long.
 Data: < C&#212;&#251;&#160;           > 00 43 D4 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A0FBD44300, 992 bytes long.
 Data: <&#224;@&#212;&#251;&#160;   &#160;&#232;&#211;&#251;&#160;   > E0 40 D4 FB A0 01 00 00 A0 E8 D3 FB A0 01 00 00 
{97} normal block at 0x000001A0FBD3F560, 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 0x000001A0FBD38ED0, 16 bytes long.
 Data: <&#208;&#213;&#211;&#251;&#160;           > D0 D5 D3 FB A0 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001A0FBD3D5D0, 40 bytes long.
 Data: <&#208;&#142;&#211;&#251;&#160;   `&#245;&#211;&#251;&#160;   > D0 8E D3 FB A0 01 00 00 60 F5 D3 FB A0 01 00 00 
{74} normal block at 0x000001A0FBD38C00, 16 bytes long.
 Data: < &#234;&#178;]&#247;           > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A0FBD39010, 16 bytes long.
 Data: <@&#233;&#178;]&#247;           > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A0FBD38FC0, 16 bytes long.
 Data: <&#248;W&#175;]&#247;           > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A0FBD384D0, 16 bytes long.
 Data: <&#216;W&#175;]&#247;           > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A0FBD392E0, 16 bytes long.
 Data: <P &#175;]&#247;           > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A0FBD38750, 16 bytes long.
 Data: <0 &#175;]&#247;           > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A0FBD38F70, 16 bytes long.
 Data: <&#224; &#175;]&#247;           > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A0FBD38480, 16 bytes long.
 Data: <  &#175;]&#247;           > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A0FBD38700, 16 bytes long.
 Data: <p &#175;]&#247;           > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A0FBD38D40, 16 bytes long.
 Data: < &#192;&#173;]&#247;           > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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