Task 38623722

Name p38_2_A02_A10_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND5988_0
Workunit 31574289
Created 21 Apr 2026, 20:51:46 UTC
Sent 21 Apr 2026, 20:51:51 UTC
Report deadline 26 Apr 2026, 20:51:51 UTC
Received 22 Apr 2026, 6:02:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 5 hours 58 min 20 sec
CPU time 5 hours 58 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.65 MB
Peak swap size 12.89 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:03:02 (7416): wrapper (7.9.26016): starting
19:03:02 (7416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A10_0.pdb
QB_A02_A10_0.xml
QB_A02_A10.inpcrd
QB_A02_A10_input.yaml
QB_A02_A10.pdb
QB_A02_A10.prmtop
QB_A02_A10_sys.xml
run.bat
run.sh
19:03:04 (7416): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:03:04 (7416): 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
00:58:43 (7416): C:/Windows/system32/cmd.exe exited; CPU time 21500.109375
00:58:43 (7416): 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: 325560059 bytes.
Dumping objects ->
{3835227} normal block at 0x000001CD42C14820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001CD42C146D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001CD42C14C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x000001CD42C14C10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001CD42C14660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x000001CD448F4B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x000001CD4490E930, 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) : {3835138} normal block at 0x000001CD42C0D6D0, 8 bytes long.
 Data: <   C&#205;   > 00 00 16 43 CD 01 00 00 
{3834536} normal block at 0x000001CD4490EBF0, 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 0x000001CD42C0DB30, 8 bytes long.
 Data: <P&#214;&#191;B&#205;   > 50 D6 BF 42 CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CD42C00B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CD42C022C0, 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 0x000001CD42C15780, 16 bytes long.
 Data: <xd&#193;B&#205;           > 78 64 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CD42C15AA0, 16 bytes long.
 Data: <Pd&#193;B&#205;           > 50 64 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CD42C10F60, 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 0x000001CD42C155A0, 16 bytes long.
 Data: <(d&#193;B&#205;           > 28 64 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CD42C15370, 16 bytes long.
 Data: < d&#193;B&#205;           > 00 64 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CD42C15870, 16 bytes long.
 Data: <&#216;c&#193;B&#205;           > D8 63 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CD42C153C0, 16 bytes long.
 Data: <&#176;c&#193;B&#205;           > B0 63 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CD42C14740, 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 0x000001CD42C15730, 16 bytes long.
 Data: < &#237;&#191;B&#205;           > 18 ED BF 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CD42C11380, 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 0x000001CD42C15E10, 16 bytes long.
 Data: <&#240;&#236;&#191;B&#205;           > F0 EC BF 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CD42C15A50, 16 bytes long.
 Data: <&#200;&#236;&#191;B&#205;           > C8 EC BF 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CD42C15500, 16 bytes long.
 Data: <&#160;&#236;&#191;B&#205;           > A0 EC BF 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CD42C15320, 16 bytes long.
 Data: <x&#236;&#191;B&#205;           > 78 EC BF 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CD42C158C0, 16 bytes long.
 Data: <P&#236;&#191;B&#205;           > 50 EC BF 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CD42C15B40, 16 bytes long.
 Data: <(&#236;&#191;B&#205;           > 28 EC BF 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CD42C10CC0, 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 0x000001CD42C15280, 16 bytes long.
 Data: < &#236;&#191;B&#205;           > 00 EC BF 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CD42BFEC00, 320 bytes long.
 Data: < R&#193;B&#205;   &#192; &#193;B&#205;   > 80 52 C1 42 CD 01 00 00 C0 0C C1 42 CD 01 00 00 
{273} normal block at 0x000001CD42C15690, 16 bytes long.
 Data: < c&#193;B&#205;           > 90 63 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CD42C15460, 16 bytes long.
 Data: <hc&#193;B&#205;           > 68 63 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CD42C10F00, 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 0x000001CD42C15F50, 16 bytes long.
 Data: <@c&#193;B&#205;           > 40 63 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CD42C10960, 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 0x000001CD42C15190, 16 bytes long.
 Data: < b&#193;B&#205;           > 88 62 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CD42C160E0, 16 bytes long.
 Data: <`b&#193;B&#205;           > 60 62 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CD42C15A00, 16 bytes long.
 Data: <8b&#193;B&#205;           > 38 62 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CD42C15F00, 16 bytes long.
 Data: < b&#193;B&#205;           > 10 62 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CD42C15640, 16 bytes long.
 Data: <&#232;a&#193;B&#205;           > E8 61 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CD42C15550, 16 bytes long.
 Data: <&#192;a&#193;B&#205;           > C0 61 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CD42C15D70, 16 bytes long.
 Data: < I&#193;B&#205;           > 00 49 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CD42C14900, 40 bytes long.
 Data: <p]&#193;B&#205;    K D&#205;   > 70 5D C1 42 CD 01 00 00 00 4B 8F 44 CD 01 00 00 
{259} normal block at 0x000001CD42C159B0, 16 bytes long.
 Data: <&#160;a&#193;B&#205;           > A0 61 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CD42C156E0, 16 bytes long.
 Data: <xa&#193;B&#205;           > 78 61 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CD42C10FC0, 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 0x000001CD42C16090, 16 bytes long.
 Data: <Pa&#193;B&#205;           > 50 61 C1 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CD42C16150, 992 bytes long.
 Data: < `&#193;B&#205;   &#192; &#193;B&#205;   > 90 60 C1 42 CD 01 00 00 C0 0F C1 42 CD 01 00 00 
{91} normal block at 0x000001CD42C114A0, 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 0x000001CD42C0D4A0, 16 bytes long.
 Data: <  &#192;B&#205;           > 90 02 C0 42 CD 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001CD42C00290, 40 bytes long.
 Data: <&#160;&#212;&#192;B&#205;   &#160; &#193;B&#205;   > A0 D4 C0 42 CD 01 00 00 A0 14 C1 42 CD 01 00 00 
{68} normal block at 0x000001CD42C0D040, 16 bytes long.
 Data: < &#234; g&#247;           > 80 EA 02 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CD42C0D400, 16 bytes long.
 Data: <@&#233; g&#247;           > 40 E9 02 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CD42C0DD60, 16 bytes long.
 Data: <&#248;W&#255;f&#247;           > F8 57 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CD42C0D860, 16 bytes long.
 Data: <&#216;W&#255;f&#247;           > D8 57 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CD42C0DCC0, 16 bytes long.
 Data: <P &#255;f&#247;           > 50 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CD42C0D5E0, 16 bytes long.
 Data: <0 &#255;f&#247;           > 30 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CD42C0DA40, 16 bytes long.
 Data: <&#224; &#255;f&#247;           > E0 02 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CD42C0CFF0, 16 bytes long.
 Data: <  &#255;f&#247;           > 10 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CD42C0D450, 16 bytes long.
 Data: <p &#255;f&#247;           > 70 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CD42C0DA90, 16 bytes long.
 Data: < &#192;&#253;f&#247;           > 18 C0 FD 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra