Task 38617857

Name HIF2A_2_A28_A04_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND9919_0
Workunit 31569445
Created 18 Apr 2026, 7:54:28 UTC
Sent 18 Apr 2026, 7:54:31 UTC
Report deadline 23 Apr 2026, 7:54:31 UTC
Received 19 Apr 2026, 3:31:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618086
Run time 6 hours 7 min
CPU time 5 hours 20 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,340.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 506.09 MB
Peak swap size 8.05 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:26:05 (32672): wrapper (7.9.26016): starting
14:26:05 (32672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
14:26:06 (32672): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:26:06 (32672): 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
20:31:14 (32672): C:/Windows/system32/cmd.exe exited; CPU time 19222.562500
20:31:14 (32672): 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: 382621435 bytes.
Dumping objects ->
{3835460} normal block at 0x00000179824851D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x0000017982485630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x00000179824855C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835427} normal block at 0x0000017980665340, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x00000179806658F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835385} normal block at 0x000001798242C840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x000001798243FFE0, 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) : {3835371} normal block at 0x000001798065E340, 8 bytes long.
 Data: <  &#175; y   > 00 00 AF 80 79 01 00 00 
{3834656} normal block at 0x000001798243FA60, 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 0x000001798065E480, 8 bytes long.
 Data: < XK&#130;y   > 90 58 4B 82 79 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000017980661AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017980656F20, 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 0x0000017980666480, 16 bytes long.
 Data: < sf y           > 08 73 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017980666D90, 16 bytes long.
 Data: <&#224;rf y           > E0 72 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001798065F830, 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 0x0000017980666430, 16 bytes long.
 Data: <&#184;rf y           > B8 72 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017980666520, 16 bytes long.
 Data: < rf y           > 90 72 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000179806667A0, 16 bytes long.
 Data: <hrf y           > 68 72 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017980666390, 16 bytes long.
 Data: <@rf y           > 40 72 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017980665880, 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 0x0000017980666340, 16 bytes long.
 Data: <&#248;&#247;d y           > F8 F7 64 80 79 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001798065F7D0, 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 0x00000179806662F0, 16 bytes long.
 Data: <&#208;&#247;d y           > D0 F7 64 80 79 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017980666AC0, 16 bytes long.
 Data: <&#168;&#247;d y           > A8 F7 64 80 79 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000179806662A0, 16 bytes long.
 Data: < &#247;d y           > 80 F7 64 80 79 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000179806663E0, 16 bytes long.
 Data: <X&#247;d y           > 58 F7 64 80 79 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017980666890, 16 bytes long.
 Data: <0&#247;d y           > 30 F7 64 80 79 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017980666840, 16 bytes long.
 Data: < &#247;d y           > 08 F7 64 80 79 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000179806601F0, 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 0x00000179806660C0, 16 bytes long.
 Data: <&#224;&#246;d y           > E0 F6 64 80 79 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001798064F6E0, 320 bytes long.
 Data: <&#192;`f y   &#240; f y   > C0 60 66 80 79 01 00 00 F0 01 66 80 79 01 00 00 
{279} normal block at 0x0000017980666C50, 16 bytes long.
 Data: < rf y           > 20 72 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017980666070, 16 bytes long.
 Data: <&#248;qf y           > F8 71 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017980660550, 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 0x0000017980666250, 16 bytes long.
 Data: <&#208;qf y           > D0 71 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017980660010, 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 0x00000179806665C0, 16 bytes long.
 Data: < qf y           > 18 71 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017980666CA0, 16 bytes long.
 Data: <&#240;pf y           > F0 70 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017980666200, 16 bytes long.
 Data: <&#200;pf y           > C8 70 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017980666160, 16 bytes long.
 Data: <&#160;pf y           > A0 70 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017980666ED0, 16 bytes long.
 Data: <xpf y           > 78 70 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017980666110, 16 bytes long.
 Data: <Ppf y           > 50 70 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017980666D40, 16 bytes long.
 Data: < Tf y           > 20 54 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017980665420, 40 bytes long.
 Data: <@mf y   @&#200;B&#130;y   > 40 6D 66 80 79 01 00 00 40 C8 42 82 79 01 00 00 
{265} normal block at 0x0000017980666930, 16 bytes long.
 Data: <0pf y           > 30 70 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017980666E30, 16 bytes long.
 Data: < pf y           > 08 70 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000179806606D0, 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 0x00000179806661B0, 16 bytes long.
 Data: <&#224;of y           > E0 6F 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017980666FE0, 992 bytes long.
 Data: <&#176;af y   &#208; f y   > B0 61 66 80 79 01 00 00 D0 06 66 80 79 01 00 00 
{97} normal block at 0x00000179806603D0, 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 0x000001798065DF30, 16 bytes long.
 Data: <0Wf y           > 30 57 66 80 79 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000017980665730, 40 bytes long.
 Data: <0&#223;e y   &#208; f y   > 30 DF 65 80 79 01 00 00 D0 03 66 80 79 01 00 00 
{74} normal block at 0x000001798065DC10, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001798065DE40, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001798065DDF0, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001798065E110, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001798065D9E0, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001798065DDA0, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001798065E020, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001798065DEE0, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001798065DBC0, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001798065E570, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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