Task 38624111

Name HIF2A_2_A28_A34_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND5096_0
Workunit 31574611
Created 22 Apr 2026, 11:46:23 UTC
Sent 22 Apr 2026, 11:46:27 UTC
Report deadline 27 Apr 2026, 11:46:27 UTC
Received 22 Apr 2026, 16:05:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 4 hours 10 min 31 sec
CPU time 4 hours 10 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 253.54 MB
Peak swap size 12.79 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
04:55:23 (9616): wrapper (7.9.26016): starting
04:55:23 (9616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A34_0.pdb
QB_A28_A34_0.xml
QB_A28_A34.inpcrd
QB_A28_A34_input.yaml
QB_A28_A34.pdb
QB_A28_A34.prmtop
QB_A28_A34_sys.xml
run.bat
run.sh
04:55:24 (9616): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:55:24 (9616): 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
09:03:52 (9616): C:/Windows/system32/cmd.exe exited; CPU time 15031.296875
09:03:52 (9616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 197582813 bytes.
Dumping objects ->
{3835322} normal block at 0x000001D88BD4C2D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001D88BD4C9D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001D88BD4CB90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000001D889FF52A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001D889FF5230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x000001D88BD988A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001D88BDF7350, 155 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) : {3835233} normal block at 0x000001D889FEDCD0, 8 bytes long.
 Data: <  A&#138;&#216;   > 00 00 41 8A D8 01 00 00 
{3834585} normal block at 0x000001D88BDF7B30, 155 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 0x000001D889FEDC30, 8 bytes long.
 Data: <&#224;h&#226;&#139;&#216;   > E0 68 E2 8B D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D889FE1070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D889FE1A20, 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 0x000001D889FF6310, 16 bytes long.
 Data: < j&#255;&#137;&#216;           > 18 6A FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D889FF65E0, 16 bytes long.
 Data: <&#240;i&#255;&#137;&#216;           > F0 69 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D889FF0A90, 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 0x000001D889FF5E10, 16 bytes long.
 Data: <&#200;i&#255;&#137;&#216;           > C8 69 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D889FF5D70, 16 bytes long.
 Data: <&#160;i&#255;&#137;&#216;           > A0 69 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D889FF5780, 16 bytes long.
 Data: <xi&#255;&#137;&#216;           > 78 69 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D889FF6590, 16 bytes long.
 Data: <Pi&#255;&#137;&#216;           > 50 69 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D889FF53F0, 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 0x000001D889FF5D20, 16 bytes long.
 Data: <&#184; &#254;&#137;&#216;           > B8 07 FE 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D889FF1450, 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 0x000001D889FF5EB0, 16 bytes long.
 Data: <  &#254;&#137;&#216;           > 90 07 FE 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D889FF6040, 16 bytes long.
 Data: <h &#254;&#137;&#216;           > 68 07 FE 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D889FF64F0, 16 bytes long.
 Data: <@ &#254;&#137;&#216;           > 40 07 FE 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D889FF5DC0, 16 bytes long.
 Data: <  &#254;&#137;&#216;           > 18 07 FE 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D889FF5F50, 16 bytes long.
 Data: <&#240; &#254;&#137;&#216;           > F0 06 FE 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D889FF60E0, 16 bytes long.
 Data: <&#200; &#254;&#137;&#216;           > C8 06 FE 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D889FF1330, 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 0x000001D889FF6090, 16 bytes long.
 Data: <&#160; &#254;&#137;&#216;           > A0 06 FE 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D889FE06A0, 320 bytes long.
 Data: < `&#255;&#137;&#216;   0 &#255;&#137;&#216;   > 90 60 FF 89 D8 01 00 00 30 13 FF 89 D8 01 00 00 
{276} normal block at 0x000001D889FF5A00, 16 bytes long.
 Data: <0i&#255;&#137;&#216;           > 30 69 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D889FF6630, 16 bytes long.
 Data: < i&#255;&#137;&#216;           > 08 69 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D889FF1150, 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 0x000001D889FF5AF0, 16 bytes long.
 Data: <&#224;h&#255;&#137;&#216;           > E0 68 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D889FF0D90, 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 0x000001D889FF59B0, 16 bytes long.
 Data: <(h&#255;&#137;&#216;           > 28 68 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D889FF62C0, 16 bytes long.
 Data: < h&#255;&#137;&#216;           > 00 68 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D889FF5C30, 16 bytes long.
 Data: <&#216;g&#255;&#137;&#216;           > D8 67 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D889FF64A0, 16 bytes long.
 Data: <&#176;g&#255;&#137;&#216;           > B0 67 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D889FF6400, 16 bytes long.
 Data: < g&#255;&#137;&#216;           > 88 67 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D889FF5AA0, 16 bytes long.
 Data: <`g&#255;&#137;&#216;           > 60 67 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D889FF5CD0, 16 bytes long.
 Data: <`T&#255;&#137;&#216;           > 60 54 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D889FF5460, 40 bytes long.
 Data: <&#208;\&#255;&#137;&#216;   &#160; &#217;&#139;&#216;   > D0 5C FF 89 D8 01 00 00 A0 88 D9 8B D8 01 00 00 
{262} normal block at 0x000001D889FF6540, 16 bytes long.
 Data: <@g&#255;&#137;&#216;           > 40 67 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D889FF5FA0, 16 bytes long.
 Data: < g&#255;&#137;&#216;           > 18 67 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D889FF17B0, 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 0x000001D889FF6450, 16 bytes long.
 Data: <&#240;f&#255;&#137;&#216;           > F0 66 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D889FF66F0, 992 bytes long.
 Data: <Pd&#255;&#137;&#216;   &#176; &#255;&#137;&#216;   > 50 64 FF 89 D8 01 00 00 B0 17 FF 89 D8 01 00 00 
{94} normal block at 0x000001D889FF10F0, 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 0x000001D889FED1E0, 16 bytes long.
 Data: < S&#255;&#137;&#216;           > 10 53 FF 89 D8 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D889FF5310, 40 bytes long.
 Data: <&#224;&#209;&#254;&#137;&#216;   &#240; &#255;&#137;&#216;   > E0 D1 FE 89 D8 01 00 00 F0 10 FF 89 D8 01 00 00 
{71} normal block at 0x000001D889FED500, 16 bytes long.
 Data: < &#234;&#193; &#247;           > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D889FEDA50, 16 bytes long.
 Data: <@&#233;&#193; &#247;           > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D889FED820, 16 bytes long.
 Data: <&#248;W&#190; &#247;           > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D889FED7D0, 16 bytes long.
 Data: <&#216;W&#190; &#247;           > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D889FEDEB0, 16 bytes long.
 Data: <P &#190; &#247;           > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D889FEDE60, 16 bytes long.
 Data: <0 &#190; &#247;           > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D889FEDF00, 16 bytes long.
 Data: <&#224; &#190; &#247;           > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D889FEDAA0, 16 bytes long.
 Data: <  &#190; &#247;           > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D889FED280, 16 bytes long.
 Data: <p &#190; &#247;           > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D889FEDA00, 16 bytes long.
 Data: < &#192;&#188; &#247;           > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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