Task 38624580

Name HIF2A_2_A39_A14_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND2631_0
Workunit 31574933
Created 23 Apr 2026, 6:16:39 UTC
Sent 23 Apr 2026, 6:16:42 UTC
Report deadline 28 Apr 2026, 6:16:42 UTC
Received 23 Apr 2026, 8:41:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605313
Run time 2 hours 21 min 20 sec
CPU time 2 hours 21 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,251.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.46 MB
Peak swap size 9.48 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:25:29 (19588): wrapper (7.9.26016): starting
01:25:29 (19588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A14_0.pdb
QB_A39_A14_0.xml
QB_A39_A14.inpcrd
QB_A39_A14_input.yaml
QB_A39_A14.pdb
QB_A39_A14.prmtop
QB_A39_A14_sys.xml
run.bat
run.sh
01:25:30 (19588): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:25:30 (19588): 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
03:45:57 (19588): C:/Windows/system32/cmd.exe exited; CPU time 8471.765625
03:45:57 (19588): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 155176421 bytes.
Dumping objects ->
{3835219} normal block at 0x0000018A90A7A4A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000018A90A79C50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000018A90A7A580, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x0000018A90A7A9E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000018A90A7A2E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000018A927F9E40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835131} normal block at 0x0000018A90A4A9B0, 8 bytes long.
 Data: <  &#238; &#138;   > 00 00 EE 90 8A 01 00 00 
{3833973} normal block at 0x0000018A90A4A140, 8 bytes long.
 Data: <&#160;&#224;&#163; &#138;   > A0 E0 A3 90 8A 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000018A90A41D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000018A90A422B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000018A90A57360, 16 bytes long.
 Data: < z&#165; &#138;           > 18 7A A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000018A90A57180, 16 bytes long.
 Data: <&#240;y&#165; &#138;           > F0 79 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000018A90A50730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000018A90A57130, 16 bytes long.
 Data: <&#200;y&#165; &#138;           > C8 79 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018A90A56FF0, 16 bytes long.
 Data: <&#160;y&#165; &#138;           > A0 79 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018A90A56FA0, 16 bytes long.
 Data: <xy&#165; &#138;           > 78 79 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018A90A57040, 16 bytes long.
 Data: <Py&#165; &#138;           > 50 79 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018A90A530E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000018A90A56E10, 16 bytes long.
 Data: <&#184; &#164; &#138;           > B8 07 A4 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018A90A50A30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000018A90A57630, 16 bytes long.
 Data: <  &#164; &#138;           > 90 07 A4 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018A90A570E0, 16 bytes long.
 Data: <h &#164; &#138;           > 68 07 A4 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018A90A56C80, 16 bytes long.
 Data: <@ &#164; &#138;           > 40 07 A4 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018A90A56C30, 16 bytes long.
 Data: <  &#164; &#138;           > 18 07 A4 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018A90A56DC0, 16 bytes long.
 Data: <&#240; &#164; &#138;           > F0 06 A4 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018A90A56B40, 16 bytes long.
 Data: <&#200; &#164; &#138;           > C8 06 A4 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018A90A504F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000018A90A56D20, 16 bytes long.
 Data: <&#160; &#164; &#138;           > A0 06 A4 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018A90A406A0, 320 bytes long.
 Data: < m&#165; &#138;   &#240; &#165; &#138;   > 20 6D A5 90 8A 01 00 00 F0 04 A5 90 8A 01 00 00 
{282} normal block at 0x0000018A90A56AA0, 16 bytes long.
 Data: <0y&#165; &#138;           > 30 79 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018A90A56F00, 16 bytes long.
 Data: < y&#165; &#138;           > 08 79 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018A90A50D90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000018A90A56A50, 16 bytes long.
 Data: <&#224;x&#165; &#138;           > E0 78 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018A90A505B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000018A90A56EB0, 16 bytes long.
 Data: <(x&#165; &#138;           > 28 78 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018A90A56CD0, 16 bytes long.
 Data: < x&#165; &#138;           > 00 78 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018A90A56910, 16 bytes long.
 Data: <&#216;w&#165; &#138;           > D8 77 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018A90A57310, 16 bytes long.
 Data: <&#176;w&#165; &#138;           > B0 77 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018A90A569B0, 16 bytes long.
 Data: < w&#165; &#138;           > 88 77 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018A90A56B90, 16 bytes long.
 Data: <`w&#165; &#138;           > 60 77 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018A90A57680, 16 bytes long.
 Data: <&#192;1&#165; &#138;           > C0 31 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018A90A531C0, 40 bytes long.
 Data: < v&#165; &#138;   @&#158; &#146;&#138;   > 80 76 A5 90 8A 01 00 00 40 9E 7F 92 8A 01 00 00 
{268} normal block at 0x0000018A90A572C0, 16 bytes long.
 Data: <@w&#165; &#138;           > 40 77 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018A90A57090, 16 bytes long.
 Data: < w&#165; &#138;           > 18 77 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018A90A501F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000018A90A56870, 16 bytes long.
 Data: <&#240;v&#165; &#138;           > F0 76 A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018A90A576F0, 992 bytes long.
 Data: <ph&#165; &#138;   &#240; &#165; &#138;   > 70 68 A5 90 8A 01 00 00 F0 01 A5 90 8A 01 00 00 
{100} normal block at 0x0000018A90A51090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000018A90A4A0F0, 16 bytes long.
 Data: <@.&#165; &#138;           > 40 2E A5 90 8A 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000018A90A52E40, 40 bytes long.
 Data: <&#240;&#160;&#164; &#138;     &#165; &#138;   > F0 A0 A4 90 8A 01 00 00 90 10 A5 90 8A 01 00 00 
{77} normal block at 0x0000018A90A4ABE0, 16 bytes long.
 Data: < &#234;}F&#247;           > 80 EA 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000018A90A4AA50, 16 bytes long.
 Data: <@&#233;}F&#247;           > 40 E9 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000018A90A4A780, 16 bytes long.
 Data: <&#248;WzF&#247;           > F8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000018A90A4A1E0, 16 bytes long.
 Data: <&#216;WzF&#247;           > D8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000018A90A4A6E0, 16 bytes long.
 Data: <P zF&#247;           > 50 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018A90A4A7D0, 16 bytes long.
 Data: <0 zF&#247;           > 30 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018A90A4A5A0, 16 bytes long.
 Data: <&#224; zF&#247;           > E0 02 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018A90A49F60, 16 bytes long.
 Data: <  zF&#247;           > 10 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018A90A4AAF0, 16 bytes long.
 Data: <p zF&#247;           > 70 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018A90A4AB40, 16 bytes long.
 Data: < &#192;xF&#247;           > 18 C0 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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