Task 38615054

Name HIF2A_2_A28_A22_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND2545_0
Workunit 31567367
Created 17 Apr 2026, 16:07:28 UTC
Sent 17 Apr 2026, 16:07:31 UTC
Report deadline 22 Apr 2026, 16:07:31 UTC
Received 17 Apr 2026, 18:28:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 2 hours 20 min 19 sec
CPU time 2 hours 18 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.68 MB
Peak swap size 6.46 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:08:32 (14692): wrapper (7.9.26016): starting
12:08:32 (14692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
12:08:33 (14692): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:08:33 (14692): 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
14:28:00 (14692): C:/Windows/system32/cmd.exe exited; CPU time 8316.828125
14:28:00 (14692): 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: 139806587 bytes.
Dumping objects ->
{3835467} normal block at 0x000001BF97237870, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001BF97237B10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001BF97237A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x000001BF97237640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x000001BF97237AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x000001BF98EE8D40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x000001BF98F3B7D0, 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) : {3835378} normal block at 0x000001BF9722F620, 8 bytes long.
 Data: <  e&#151;&#191;   > 00 00 65 97 BF 01 00 00 
{3834656} normal block at 0x000001BF98F3BA90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001BF972300C0, 8 bytes long.
 Data: <&#240;z&#247; &#191;   > F0 7A F7 98 BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001BF97221B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BF97222560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001BF97238350, 16 bytes long.
 Data: <  #&#151;&#191;           > 08 8F 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BF97238670, 16 bytes long.
 Data: <&#224;&#142;#&#151;&#191;           > E0 8E 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BF97231DF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001BF97238490, 16 bytes long.
 Data: <&#184;&#142;#&#151;&#191;           > B8 8E 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BF97238A80, 16 bytes long.
 Data: < &#142;#&#151;&#191;           > 90 8E 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BF972381C0, 16 bytes long.
 Data: <h&#142;#&#151;&#191;           > 68 8E 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BF97238A30, 16 bytes long.
 Data: <@&#142;#&#151;&#191;           > 40 8E 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BF972376B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001BF97237D60, 16 bytes long.
 Data: <8 "&#151;&#191;           > 38 0C 22 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BF97231D30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001BF97237CC0, 16 bytes long.
 Data: <  "&#151;&#191;           > 10 0C 22 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BF97238990, 16 bytes long.
 Data: <&#232; "&#151;&#191;           > E8 0B 22 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BF972384E0, 16 bytes long.
 Data: <&#192; "&#151;&#191;           > C0 0B 22 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BF972383A0, 16 bytes long.
 Data: <  "&#151;&#191;           > 98 0B 22 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BF97238440, 16 bytes long.
 Data: <p "&#151;&#191;           > 70 0B 22 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BF97237C70, 16 bytes long.
 Data: <H "&#151;&#191;           > 48 0B 22 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BF972321B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001BF97237C20, 16 bytes long.
 Data: <  "&#151;&#191;           > 20 0B 22 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BF97220B20, 320 bytes long.
 Data: < |#&#151;&#191;   &#176;!#&#151;&#191;   > 20 7C 23 97 BF 01 00 00 B0 21 23 97 BF 01 00 00 
{276} normal block at 0x000001BF97237F90, 16 bytes long.
 Data: < &#142;#&#151;&#191;           > 20 8E 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BF972380D0, 16 bytes long.
 Data: <&#248; #&#151;&#191;           > F8 8D 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BF97231CD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001BF97238260, 16 bytes long.
 Data: <&#208; #&#151;&#191;           > D0 8D 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BF972322D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001BF97238940, 16 bytes long.
 Data: <  #&#151;&#191;           > 18 8D 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BF97238B20, 16 bytes long.
 Data: <&#240;&#140;#&#151;&#191;           > F0 8C 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BF97238210, 16 bytes long.
 Data: <&#200;&#140;#&#151;&#191;           > C8 8C 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BF97237D10, 16 bytes long.
 Data: <&#160;&#140;#&#151;&#191;           > A0 8C 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BF972389E0, 16 bytes long.
 Data: <x&#140;#&#151;&#191;           > 78 8C 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BF972387B0, 16 bytes long.
 Data: <P&#140;#&#151;&#191;           > 50 8C 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BF97237EF0, 16 bytes long.
 Data: < x#&#151;&#191;           > 00 78 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BF97237800, 40 bytes long.
 Data: <&#240;~#&#151;&#191;   @ &#238; &#191;   > F0 7E 23 97 BF 01 00 00 40 8D EE 98 BF 01 00 00 
{262} normal block at 0x000001BF97238120, 16 bytes long.
 Data: <0&#140;#&#151;&#191;           > 30 8C 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BF97238300, 16 bytes long.
 Data: < &#140;#&#151;&#191;           > 08 8C 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BF972325D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001BF97237EA0, 16 bytes long.
 Data: <&#224;&#139;#&#151;&#191;           > E0 8B 23 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BF97238BE0, 992 bytes long.
 Data: <&#160;~#&#151;&#191;   &#208;%#&#151;&#191;   > A0 7E 23 97 BF 01 00 00 D0 25 23 97 BF 01 00 00 
{94} normal block at 0x000001BF97232150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001BF9722FE90, 16 bytes long.
 Data: <@&#243;!&#151;&#191;           > 40 F3 21 97 BF 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001BF9721F340, 40 bytes long.
 Data: < &#254;"&#151;&#191;   P!#&#151;&#191;   > 90 FE 22 97 BF 01 00 00 50 21 23 97 BF 01 00 00 
{71} normal block at 0x000001BF97230340, 16 bytes long.
 Data: < &#234;[f&#247;           > 80 EA 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BF972304D0, 16 bytes long.
 Data: <@&#233;[f&#247;           > 40 E9 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BF9722FB20, 16 bytes long.
 Data: <&#248;WXf&#247;           > F8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BF9722FD00, 16 bytes long.
 Data: <&#216;WXf&#247;           > D8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BF97230200, 16 bytes long.
 Data: <P Xf&#247;           > 50 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BF9722FE40, 16 bytes long.
 Data: <0 Xf&#247;           > 30 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BF9722FB70, 16 bytes long.
 Data: <&#224; Xf&#247;           > E0 02 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BF9722F7B0, 16 bytes long.
 Data: <  Xf&#247;           > 10 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BF9722F710, 16 bytes long.
 Data: <p Xf&#247;           > 70 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BF9722F940, 16 bytes long.
 Data: < &#192;Vf&#247;           > 18 C0 56 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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