Task 38608262

Name p38_A34_A11_r0_4-QUICO_ATM_OpenFF_p38-0-6-RND1029_0
Workunit 31561673
Created 14 Apr 2026, 15:15:55 UTC
Sent 14 Apr 2026, 15:32:54 UTC
Report deadline 19 Apr 2026, 15:32:54 UTC
Received 14 Apr 2026, 17:59:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 24 min 44 sec
CPU time 2 hours 15 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.47 MB
Peak swap size 13.35 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
17:34:39 (19300): wrapper (7.9.26016): starting
17:34:39 (19300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A11_0.pdb
QB_A34_A11_0.xml
QB_A34_A11.inpcrd
QB_A34_A11_input.yaml
QB_A34_A11.pdb
QB_A34_A11.prmtop
QB_A34_A11_sys.xml
run.bat
run.sh
17:34:40 (19300): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:34:40 (19300): 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\5\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\5\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
19:58:52 (19300): C:/Windows/system32/cmd.exe exited; CPU time 8153.531250
19:58:52 (19300): 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: 125961165 bytes.
Dumping objects ->
{3835629} normal block at 0x00000299C96C6230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x00000299C96C67E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x00000299C96C61C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x00000299C96C6540, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x00000299C96C6460, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x00000299CB405EF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x00000299CB41DFE0, 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) : {3835540} normal block at 0x00000299C96BD730, 8 bytes long.
 Data: <  d&#201;    > 00 00 64 C9 99 02 00 00 
{3834716} normal block at 0x00000299CB41EB90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000299C96BD8C0, 8 bytes long.
 Data: <&#160;CF&#203;    > A0 43 46 CB 99 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000299C96B13A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000299C96B23C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000299C96C5410, 16 bytes long.
 Data: < `l&#201;            > 08 60 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000299C96C5690, 16 bytes long.
 Data: <&#224;_l&#201;            > E0 5F 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000299C96C07C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000299C96C50F0, 16 bytes long.
 Data: <&#184;_l&#201;            > B8 5F 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000299C96C4B50, 16 bytes long.
 Data: < _l&#201;            > 90 5F 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000299C96C4B00, 16 bytes long.
 Data: <h_l&#201;            > 68 5F 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000299C96C4920, 16 bytes long.
 Data: <@_l&#201;            > 40 5F 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000299C96C6380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000299C96C5280, 16 bytes long.
 Data: <&#168;&#251;j&#201;            > A8 FB 6A C9 99 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000299C96C0D60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000299C96C53C0, 16 bytes long.
 Data: < &#251;j&#201;            > 80 FB 6A C9 99 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000299C96C4D30, 16 bytes long.
 Data: <X&#251;j&#201;            > 58 FB 6A C9 99 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000299C96C4E20, 16 bytes long.
 Data: <0&#251;j&#201;            > 30 FB 6A C9 99 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000299C96C5140, 16 bytes long.
 Data: < &#251;j&#201;            > 08 FB 6A C9 99 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000299C96C5870, 16 bytes long.
 Data: <&#224;&#250;j&#201;            > E0 FA 6A C9 99 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000299C96C4C40, 16 bytes long.
 Data: <&#184;&#250;j&#201;            > B8 FA 6A C9 99 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000299C96C08E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000299C96C4F10, 16 bytes long.
 Data: < &#250;j&#201;            > 90 FA 6A C9 99 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000299C96AFA90, 320 bytes long.
 Data: < Ol&#201;    &#224; l&#201;    > 10 4F 6C C9 99 02 00 00 E0 08 6C C9 99 02 00 00 
{273} normal block at 0x00000299C96C5500, 16 bytes long.
 Data: < _l&#201;            > 20 5F 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000299C96C5190, 16 bytes long.
 Data: <&#248;^l&#201;            > F8 5E 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000299C96C10C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000299C96C4D80, 16 bytes long.
 Data: <&#208;^l&#201;            > D0 5E 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000299C96C0820, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000299C96C51E0, 16 bytes long.
 Data: < ^l&#201;            > 18 5E 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000299C96C54B0, 16 bytes long.
 Data: <&#240;]l&#201;            > F0 5D 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000299C96C5460, 16 bytes long.
 Data: <&#200;]l&#201;            > C8 5D 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000299C96C4BF0, 16 bytes long.
 Data: <&#160;]l&#201;            > A0 5D 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000299C96C5820, 16 bytes long.
 Data: <x]l&#201;            > 78 5D 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000299C96C5000, 16 bytes long.
 Data: <P]l&#201;            > 50 5D 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000299C96C57D0, 16 bytes long.
 Data: <@&#200;j&#201;            > 40 C8 6A C9 99 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000299C96AC840, 40 bytes long.
 Data: <&#208;Wl&#201;    &#240;^@&#203;    > D0 57 6C C9 99 02 00 00 F0 5E 40 CB 99 02 00 00 
{259} normal block at 0x00000299C96C5780, 16 bytes long.
 Data: <0]l&#201;            > 30 5D 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000299C96C5370, 16 bytes long.
 Data: < ]l&#201;            > 08 5D 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000299C96C0BE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000299C96C4AB0, 16 bytes long.
 Data: <&#224;\l&#201;            > E0 5C 6C C9 99 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000299C96C5CE0, 992 bytes long.
 Data: <&#176;Jl&#201;    &#224; l&#201;    > B0 4A 6C C9 99 02 00 00 E0 0B 6C C9 99 02 00 00 
{91} normal block at 0x00000299C96C0C40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000299C96BDA50, 16 bytes long.
 Data: < &#221;j&#201;            > 90 DD 6A C9 99 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000299C96ADD90, 40 bytes long.
 Data: <P&#218;k&#201;    @ l&#201;    > 50 DA 6B C9 99 02 00 00 40 0C 6C C9 99 02 00 00 
{68} normal block at 0x00000299C96BD870, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000299C96BCF60, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000299C96BD4B0, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000299C96BDC30, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000299C96BDA00, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000299C96BDB40, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000299C96BD410, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000299C96BD5F0, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000299C96BD820, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000299C96BD5A0, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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