Task 38616472

Name HIF2A_2_A28_A08_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND6170_0
Workunit 31568346
Created 17 Apr 2026, 20:47:05 UTC
Sent 17 Apr 2026, 20:48:05 UTC
Report deadline 22 Apr 2026, 20:48:05 UTC
Received 17 Apr 2026, 23:10:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 2 hours 20 min 55 sec
CPU time 2 hours 18 min 58 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 474.52 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>
16:50:23 (22004): wrapper (7.9.26016): starting
16:50:23 (22004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A08_0.pdb
QB_A28_A08_0.xml
QB_A28_A08.inpcrd
QB_A28_A08_input.yaml
QB_A28_A08.pdb
QB_A28_A08.prmtop
QB_A28_A08_sys.xml
run.bat
run.sh
16:50:24 (22004): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:50:24 (22004): 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
19:10:29 (22004): C:/Windows/system32/cmd.exe exited; CPU time 8338.015625
19:10:29 (22004): 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: 139686159 bytes.
Dumping objects ->
{3835467} normal block at 0x000001CE355397C0, 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 0x000001CE355396E0, 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 0x000001CE35539600, 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 0x000001CE35539590, 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 0x000001CE35539440, 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 0x000001CE373A6DD0, 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 0x000001CE373C0F50, 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 0x000001CE3552F500, 8 bytes long.
 Data: <  &#166;5&#206;   > 00 00 A6 35 CE 01 00 00 
{3834656} normal block at 0x000001CE373C0710, 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 0x000001CE3552FDC0, 8 bytes long.
 Data: < &#223;`5&#206;   > 90 DF 60 35 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CE355247F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CE35520C70, 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 0x000001CE35539ED0, 16 bytes long.
 Data: < &#173;S5&#206;           > 08 AD 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CE3553A2E0, 16 bytes long.
 Data: <&#224;&#172;S5&#206;           > E0 AC 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CE35531D60, 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 0x000001CE3553A290, 16 bytes long.
 Data: <&#184;&#172;S5&#206;           > B8 AC 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CE3553A510, 16 bytes long.
 Data: < &#172;S5&#206;           > 90 AC 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CE3553A600, 16 bytes long.
 Data: <h&#172;S5&#206;           > 68 AC 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CE35539F70, 16 bytes long.
 Data: <@&#172;S5&#206;           > 40 AC 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CE35539670, 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 0x000001CE3553A560, 16 bytes long.
 Data: <&#248;8R5&#206;           > F8 38 52 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CE35532060, 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 0x000001CE35539A70, 16 bytes long.
 Data: <&#208;8R5&#206;           > D0 38 52 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CE3553A830, 16 bytes long.
 Data: <&#168;8R5&#206;           > A8 38 52 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CE3553A470, 16 bytes long.
 Data: < 8R5&#206;           > 80 38 52 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CE3553A5B0, 16 bytes long.
 Data: <X8R5&#206;           > 58 38 52 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CE35539D90, 16 bytes long.
 Data: <08R5&#206;           > 30 38 52 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CE3553A240, 16 bytes long.
 Data: < 8R5&#206;           > 08 38 52 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CE35531E80, 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 0x000001CE35539A20, 16 bytes long.
 Data: <&#224;7R5&#206;           > E0 37 52 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CE355237E0, 320 bytes long.
 Data: < &#154;S5&#206;     S5&#206;   > 20 9A 53 35 CE 01 00 00 80 1E 53 35 CE 01 00 00 
{276} normal block at 0x000001CE3553A010, 16 bytes long.
 Data: < &#172;S5&#206;           > 20 AC 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CE35539E80, 16 bytes long.
 Data: <&#248;&#171;S5&#206;           > F8 AB 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CE355323C0, 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 0x000001CE3553A1F0, 16 bytes long.
 Data: <&#208;&#171;S5&#206;           > D0 AB 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CE35532240, 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 0x000001CE35539CF0, 16 bytes long.
 Data: < &#171;S5&#206;           > 18 AB 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CE3553A740, 16 bytes long.
 Data: <&#240;&#170;S5&#206;           > F0 AA 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CE3553A6F0, 16 bytes long.
 Data: <&#200;&#170;S5&#206;           > C8 AA 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CE35539F20, 16 bytes long.
 Data: <&#160;&#170;S5&#206;           > A0 AA 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CE3553A970, 16 bytes long.
 Data: <x&#170;S5&#206;           > 78 AA 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CE3553A1A0, 16 bytes long.
 Data: <P&#170;S5&#206;           > 50 AA 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE35539E30, 16 bytes long.
 Data: <0 S5&#206;           > 30 98 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CE35539830, 40 bytes long.
 Data: <0&#158;S5&#206;   &#208;m:7&#206;   > 30 9E 53 35 CE 01 00 00 D0 6D 3A 37 CE 01 00 00 
{262} normal block at 0x000001CE35539DE0, 16 bytes long.
 Data: <0&#170;S5&#206;           > 30 AA 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CE35539D40, 16 bytes long.
 Data: < &#170;S5&#206;           > 08 AA 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CE35531DC0, 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 0x000001CE35539CA0, 16 bytes long.
 Data: <&#224;&#169;S5&#206;           > E0 A9 53 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CE3553A9E0, 992 bytes long.
 Data: <&#160;&#156;S5&#206;   &#192; S5&#206;   > A0 9C 53 35 CE 01 00 00 C0 1D 53 35 CE 01 00 00 
{94} normal block at 0x000001CE35531880, 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 0x000001CE3552FC30, 16 bytes long.
 Data: <p R5&#206;           > 70 20 52 35 CE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001CE35522070, 40 bytes long.
 Data: <0&#252;R5&#206;     S5&#206;   > 30 FC 52 35 CE 01 00 00 80 18 53 35 CE 01 00 00 
{71} normal block at 0x000001CE3552F9B0, 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 0x000001CE35530360, 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 0x000001CE3552FA00, 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 0x000001CE3552F8C0, 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 0x000001CE3552FF00, 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 0x000001CE3552FBE0, 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 0x000001CE3552FD70, 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 0x000001CE3552F5F0, 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 0x000001CE35530130, 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 0x000001CE355300E0, 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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