Task 38620553

Name HIF2A_2_A02_A35_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND0198_0
Workunit 31571699
Created 19 Apr 2026, 9:41:18 UTC
Sent 19 Apr 2026, 9:41:29 UTC
Report deadline 24 Apr 2026, 9:41:29 UTC
Received 20 Apr 2026, 10:50:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 104523
Run time 12 hours 45 min 35 sec
CPU time 12 hours 30 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,379.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 403.39 MB
Peak swap size 6.40 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:50:05 (10032): wrapper (7.9.26016): starting
11:50:05 (10032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
11:50:06 (10032): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:50:06 (10032): 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.
09:59:46 (25632): wrapper (7.9.26016): starting
09:59:46 (25632): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
12:50:34 (25632): C:/Windows/system32/cmd.exe exited; CPU time 10171.265625
12:50:34 (25632): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 173863934 bytes.
Dumping objects ->
{3850028} normal block at 0x000001C009BB3F00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850017} normal block at 0x000001C009BB4210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850006} normal block at 0x000001C009BB42F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849995} normal block at 0x000001C009BB3D40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849984} normal block at 0x000001C007EC4B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849953} normal block at 0x000001C009B29900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849942} normal block at 0x000001C007EEBCB0, 180 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) : {3849939} normal block at 0x000001C007EBD940, 8 bytes long.
 Data: <  &#232; &#192;   > 00 00 E8 07 C0 01 00 00 
{3849288} normal block at 0x000001C007EEB800, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848652} normal block at 0x000001C007EBE110, 8 bytes long.
 Data: < &#232;&#159;	&#192;   > 90 E8 9F 09 C0 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C007EB0AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C007EB1F60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001C007EC5870, 16 bytes long.
 Data: <Xk&#236; &#192;           > 58 6B EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C007EC5DC0, 16 bytes long.
 Data: <0k&#236; &#192;           > 30 6B EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C007EBFFF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001C007EC5E60, 16 bytes long.
 Data: < k&#236; &#192;           > 08 6B EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C007EC6090, 16 bytes long.
 Data: <&#224;j&#236; &#192;           > E0 6A EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C007EC6220, 16 bytes long.
 Data: <&#184;j&#236; &#192;           > B8 6A EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C007EC59B0, 16 bytes long.
 Data: < j&#236; &#192;           > 90 6A EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C007EC4DB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001C007EC67C0, 16 bytes long.
 Data: <x &#235; &#192;           > 78 08 EB 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C007EBFE10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001C007EC61D0, 16 bytes long.
 Data: <P &#235; &#192;           > 50 08 EB 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C007EC5FA0, 16 bytes long.
 Data: <( &#235; &#192;           > 28 08 EB 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C007EC6720, 16 bytes long.
 Data: <  &#235; &#192;           > 00 08 EB 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C007EC60E0, 16 bytes long.
 Data: <&#216; &#235; &#192;           > D8 07 EB 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C007EC5F50, 16 bytes long.
 Data: <&#176; &#235; &#192;           > B0 07 EB 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C007EC6270, 16 bytes long.
 Data: <  &#235; &#192;           > 88 07 EB 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C007EBFAB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001C007EC66D0, 16 bytes long.
 Data: <` &#235; &#192;           > 60 07 EB 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C007EB0760, 320 bytes long.
 Data: <&#208;f&#236; &#192;   &#176;&#250;&#235; &#192;   > D0 66 EC 07 C0 01 00 00 B0 FA EB 07 C0 01 00 00 
{280} normal block at 0x000001C007EC6540, 16 bytes long.
 Data: <pj&#236; &#192;           > 70 6A EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C007EC6630, 16 bytes long.
 Data: <Hj&#236; &#192;           > 48 6A EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C007EBF6F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001C007EC6310, 16 bytes long.
 Data: < j&#236; &#192;           > 20 6A EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C007EBFDB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001C007EC5B40, 16 bytes long.
 Data: <hi&#236; &#192;           > 68 69 EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C007EC6450, 16 bytes long.
 Data: <@i&#236; &#192;           > 40 69 EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C007EC65E0, 16 bytes long.
 Data: < i&#236; &#192;           > 18 69 EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C007EC5910, 16 bytes long.
 Data: <&#240;h&#236; &#192;           > F0 68 EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C007EC5AF0, 16 bytes long.
 Data: <&#200;h&#236; &#192;           > C8 68 EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C007EC5AA0, 16 bytes long.
 Data: <&#160;h&#236; &#192;           > A0 68 EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C007EC6040, 16 bytes long.
 Data: < K&#236; &#192;           > 80 4B EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C007EC4B80, 40 bytes long.
 Data: <@`&#236; &#192;     &#178;	&#192;   > 40 60 EC 07 C0 01 00 00 00 99 B2 09 C0 01 00 00 
{266} normal block at 0x000001C007EC6180, 16 bytes long.
 Data: < h&#236; &#192;           > 80 68 EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C007EC5960, 16 bytes long.
 Data: <Xh&#236; &#192;           > 58 68 EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C007EBFBD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001C007EC6590, 16 bytes long.
 Data: <0h&#236; &#192;           > 30 68 EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C007EC6830, 992 bytes long.
 Data: < e&#236; &#192;   &#208;&#251;&#235; &#192;   > 90 65 EC 07 C0 01 00 00 D0 FB EB 07 C0 01 00 00 
{98} normal block at 0x000001C007EBF990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001C007EBE070, 16 bytes long.
 Data: <&#160;J&#236; &#192;           > A0 4A EC 07 C0 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001C007EC4AA0, 40 bytes long.
 Data: <p&#224;&#235; &#192;    &#249;&#235; &#192;   > 70 E0 EB 07 C0 01 00 00 90 F9 EB 07 C0 01 00 00 
{75} normal block at 0x000001C007EBD580, 16 bytes long.
 Data: < &#234;G &#246;           > 80 EA 47 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C007EBD490, 16 bytes long.
 Data: <@&#233;G &#246;           > 40 E9 47 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C007EBD350, 16 bytes long.
 Data: <&#248;WD &#246;           > F8 57 44 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C007EBE0C0, 16 bytes long.
 Data: <&#216;WD &#246;           > D8 57 44 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C007EBD990, 16 bytes long.
 Data: <P D &#246;           > 50 04 44 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C007EBD8F0, 16 bytes long.
 Data: <0 D &#246;           > 30 04 44 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C007EBD530, 16 bytes long.
 Data: <&#224; D &#246;           > E0 02 44 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C007EBDA80, 16 bytes long.
 Data: <  D &#246;           > 10 04 44 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C007EBD300, 16 bytes long.
 Data: <p D &#246;           > 70 04 44 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C007EBD1C0, 16 bytes long.
 Data: < &#192;B &#246;           > 18 C0 42 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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