Task 38616527

Name hif2a_2_A27_A10_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND8097_1
Workunit 31567101
Created 17 Apr 2026, 21:11:03 UTC
Sent 17 Apr 2026, 21:11:10 UTC
Report deadline 22 Apr 2026, 21:11:10 UTC
Received 18 Apr 2026, 4:17:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648831
Run time 1 hours 25 min 28 sec
CPU time 1 hours 25 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 474.16 MB
Peak swap size 12.78 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:46:40 (2388): wrapper (7.9.26016): starting
11:46:40 (2388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
run.bat
run.sh
11:46:41 (2388): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:46:41 (2388): 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
13:10:11 (2388): C:/Windows/system32/cmd.exe exited; CPU time 5128.890625
13:10:11 (2388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 73930999 bytes.
Dumping objects ->
{3835345} normal block at 0x0000019E6D1E0D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835334} normal block at 0x0000019E6D1E0CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x0000019E6D1E1330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835312} normal block at 0x0000019E6D1E0840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000019E6D1E1090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835270} normal block at 0x0000019E6D2E7AA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835257} normal block at 0x0000019E6B274E60, 8 bytes long.
 Data: <  "k    > 00 00 22 6B 9E 01 00 00 
{3834065} normal block at 0x0000019E6B274820, 8 bytes long.
 Data: <&#192;  m    > C0 E3 1E 6D 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000019E6B25D520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019E6B258FA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000019E6B2740A0, 16 bytes long.
 Data: <HR'k            > 48 52 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019E6B274D20, 16 bytes long.
 Data: < R'k            > 20 52 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019E6B26FD30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000019E6B274AF0, 16 bytes long.
 Data: < Q'k            > F8 51 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019E6B274AA0, 16 bytes long.
 Data: <&#208;Q'k            > D0 51 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019E6B274A50, 16 bytes long.
 Data: <&#168;Q'k            > A8 51 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019E6B274A00, 16 bytes long.
 Data: < Q'k            > 80 51 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019E6B26E770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000019E6B2747D0, 16 bytes long.
 Data: < &#172;%k            > 88 AC 25 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019E6B26FB50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000019E6B2748C0, 16 bytes long.
 Data: <`&#172;%k            > 60 AC 25 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019E6B274410, 16 bytes long.
 Data: <8&#172;%k            > 38 AC 25 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019E6B274190, 16 bytes long.
 Data: < &#172;%k            > 10 AC 25 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019E6B274C80, 16 bytes long.
 Data: < &#171;%k            > E8 AB 25 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019E6B274280, 16 bytes long.
 Data: <&#192;&#171;%k            > C0 AB 25 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019E6B274640, 16 bytes long.
 Data: < &#171;%k            > 98 AB 25 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019E6B270630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000019E6B274CD0, 16 bytes long.
 Data: <p&#171;%k            > 70 AB 25 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019E6B25AB70, 320 bytes long.
 Data: <&#208;L'k    0 'k    > D0 4C 27 6B 9E 01 00 00 30 06 27 6B 9E 01 00 00 
{278} normal block at 0x0000019E6B274230, 16 bytes long.
 Data: <`Q'k            > 60 51 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019E6B2742D0, 16 bytes long.
 Data: <8Q'k            > 38 51 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019E6B2707B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000019E6B274320, 16 bytes long.
 Data: < Q'k            > 10 51 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019E6B270990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000019E6B274B90, 16 bytes long.
 Data: <XP'k            > 58 50 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019E6B274370, 16 bytes long.
 Data: <0P'k            > 30 50 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019E6B274870, 16 bytes long.
 Data: < P'k            > 08 50 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019E6B274BE0, 16 bytes long.
 Data: < O'k            > E0 4F 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019E6B274D70, 16 bytes long.
 Data: <&#184;O'k            > B8 4F 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019E6B274780, 16 bytes long.
 Data: < O'k            > 90 4F 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019E6B274730, 16 bytes long.
 Data: <` &k            > 60 EB 26 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019E6B26EB60, 40 bytes long.
 Data: <0G'k     z.m    > 30 47 27 6B 9E 01 00 00 A0 7A 2E 6D 9E 01 00 00 
{264} normal block at 0x0000019E6B2749B0, 16 bytes long.
 Data: <pO'k            > 70 4F 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019E6B274B40, 16 bytes long.
 Data: <HO'k            > 48 4F 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019E6B2706F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000019E6B2741E0, 16 bytes long.
 Data: < O'k            > 20 4F 27 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019E6B274F20, 992 bytes long.
 Data: < A'k      'k    > E0 41 27 6B 9E 01 00 00 F0 06 27 6B 9E 01 00 00 
{96} normal block at 0x0000019E6B26FAF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000019E6B25C7B0, 16 bytes long.
 Data: <  &k            > 80 EA 26 6B 9E 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000019E6B26EA80, 40 bytes long.
 Data: <&#176;&#199;%k      &k    > B0 C7 25 6B 9E 01 00 00 F0 FA 26 6B 9E 01 00 00 
{71} normal block at 0x0000019E6B25C4E0, 16 bytes long.
 Data: <  f?            > 80 EA 66 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019E6B25C8A0, 16 bytes long.
 Data: <@ f?            > 40 E9 66 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019E6B25C490, 16 bytes long.
 Data: < Wc?            > F8 57 63 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019E6B25C440, 16 bytes long.
 Data: <&#216;Wc?            > D8 57 63 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019E6B25C2B0, 16 bytes long.
 Data: <P c?            > 50 04 63 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019E6B25BEA0, 16 bytes long.
 Data: <0 c?            > 30 04 63 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019E6B25C940, 16 bytes long.
 Data: <  c?            > E0 02 63 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019E6B25C3A0, 16 bytes long.
 Data: <  c?            > 10 04 63 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019E6B25BE50, 16 bytes long.
 Data: <p c?            > 70 04 63 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019E6B25C6C0, 16 bytes long.
 Data: < &#192;a?            > 18 C0 61 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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