Task 38619961

Name HIF2A_2_A39_A13_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND6917_0
Workunit 31571252
Created 19 Apr 2026, 3:41:17 UTC
Sent 19 Apr 2026, 3:41:27 UTC
Report deadline 24 Apr 2026, 3:41:27 UTC
Received 19 Apr 2026, 6:32:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 1 hours 57 min 46 sec
CPU time 1 hours 54 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.88 MB
Peak swap size 6.52 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:35:24 (87204): wrapper (7.9.26016): starting
21:35:24 (87204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
21:35:26 (87204): Library/usr/bin/tar.exe exited; CPU time 0.031250
21:35:26 (87204): 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
23:32:17 (87204): C:/Windows/system32/cmd.exe exited; CPU time 6843.625000
23:32:17 (87204): 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: 185791447 bytes.
Dumping objects ->
{3835628} normal block at 0x0000015310341F70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x000001530E728330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001530E7282C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000001530E728410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000001530E7281E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000001531050DDA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x00000153105221E0, 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) : {3835539} normal block at 0x000001530E7203F0, 8 bytes long.
 Data: <  &#188; S   > 00 00 BC 0E 53 01 00 00 
{3834728} normal block at 0x0000015310521C60, 102 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 0x000001530E7204E0, 8 bytes long.
 Data: <`{Y S   > 60 7B 59 10 53 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001530E714B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001530E70D4A0, 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 0x000001530E7289D0, 16 bytes long.
 Data: <  r S           > 08 98 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001530E728700, 16 bytes long.
 Data: <&#224;&#151;r S           > E0 97 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001530E723AB0, 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 0x000001530E728C50, 16 bytes long.
 Data: <&#184;&#151;r S           > B8 97 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001530E728CA0, 16 bytes long.
 Data: < &#151;r S           > 90 97 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001530E728D90, 16 bytes long.
 Data: <h&#151;r S           > 68 97 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001530E728B60, 16 bytes long.
 Data: <@&#151;r S           > 40 97 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001530E727DF0, 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 0x000001530E728660, 16 bytes long.
 Data: < &#190;p S           > 08 BE 70 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001530E7239F0, 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 0x000001530E728D40, 16 bytes long.
 Data: <&#224;&#189;p S           > E0 BD 70 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001530E728610, 16 bytes long.
 Data: <&#184;&#189;p S           > B8 BD 70 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001530E729010, 16 bytes long.
 Data: < &#189;p S           > 90 BD 70 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001530E7291A0, 16 bytes long.
 Data: <h&#189;p S           > 68 BD 70 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001530E728AC0, 16 bytes long.
 Data: <@&#189;p S           > 40 BD 70 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001530E728980, 16 bytes long.
 Data: < &#189;p S           > 18 BD 70 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001530E723270, 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 0x000001530E728F70, 16 bytes long.
 Data: <&#240;&#188;p S           > F0 BC 70 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001530E70BCF0, 320 bytes long.
 Data: <p r S   p2r S   > 70 8F 72 0E 53 01 00 00 70 32 72 0E 53 01 00 00 
{279} normal block at 0x000001530E728CF0, 16 bytes long.
 Data: < &#151;r S           > 20 97 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001530E7286B0, 16 bytes long.
 Data: <&#248;&#150;r S           > F8 96 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001530E722F70, 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 0x000001530E7285C0, 16 bytes long.
 Data: <&#208;&#150;r S           > D0 96 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001530E722F10, 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 0x000001530E728A70, 16 bytes long.
 Data: < &#150;r S           > 18 96 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001530E728570, 16 bytes long.
 Data: <&#240;&#149;r S           > F0 95 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001530E728F20, 16 bytes long.
 Data: <&#200;&#149;r S           > C8 95 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001530E728A20, 16 bytes long.
 Data: <&#160;&#149;r S           > A0 95 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001530E729420, 16 bytes long.
 Data: <x&#149;r S           > 78 95 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001530E729150, 16 bytes long.
 Data: <P&#149;r S           > 50 95 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001530E729060, 16 bytes long.
 Data: <&#208;~r S           > D0 7E 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001530E727ED0, 40 bytes long.
 Data: <` r S   &#160;&#221;P S   > 60 90 72 0E 53 01 00 00 A0 DD 50 10 53 01 00 00 
{265} normal block at 0x000001530E728B10, 16 bytes long.
 Data: <0&#149;r S           > 30 95 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001530E728750, 16 bytes long.
 Data: < &#149;r S           > 08 95 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001530E722CD0, 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 0x000001530E728FC0, 16 bytes long.
 Data: <&#224;&#148;r S           > E0 94 72 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001530E7294E0, 992 bytes long.
 Data: <&#192; r S   &#208;,r S   > C0 8F 72 0E 53 01 00 00 D0 2C 72 0E 53 01 00 00 
{97} normal block at 0x000001530E723450, 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 0x000001530E720530, 16 bytes long.
 Data: <&#240;0q S           > F0 30 71 0E 53 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001530E7130F0, 40 bytes long.
 Data: <0 r S   P4r S   > 30 05 72 0E 53 01 00 00 50 34 72 0E 53 01 00 00 
{74} normal block at 0x000001530E7206C0, 16 bytes long.
 Data: < &#234;@&#156;&#246;           > 80 EA 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001530E720760, 16 bytes long.
 Data: <@&#233;@&#156;&#246;           > 40 E9 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001530E720D00, 16 bytes long.
 Data: <&#248;W=&#156;&#246;           > F8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001530E7202B0, 16 bytes long.
 Data: <&#216;W=&#156;&#246;           > D8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001530E720940, 16 bytes long.
 Data: <P =&#156;&#246;           > 50 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001530E7200D0, 16 bytes long.
 Data: <0 =&#156;&#246;           > 30 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001530E7201C0, 16 bytes long.
 Data: <&#224; =&#156;&#246;           > E0 02 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001530E720080, 16 bytes long.
 Data: <  =&#156;&#246;           > 10 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001530E720B20, 16 bytes long.
 Data: <p =&#156;&#246;           > 70 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001530E7203A0, 16 bytes long.
 Data: < &#192;;&#156;&#246;           > 18 C0 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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