Task 38622197

Name p38_2_A08_A31_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND4374_0
Workunit 31572997
Created 20 Apr 2026, 15:03:00 UTC
Sent 20 Apr 2026, 15:03:11 UTC
Report deadline 25 Apr 2026, 15:03:11 UTC
Received 20 Apr 2026, 21:05:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 6 hours 2 min 19 sec
CPU time 6 hours 16 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.73 MB
Peak swap size 24.89 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:03:59 (20380): wrapper (7.9.26016): starting
17:03:59 (20380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
17:04:00 (20380): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:04:00 (20380): 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\2\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\2\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
23:05:06 (20380): C:/Windows/system32/cmd.exe exited; CPU time 22591.125000
23:05:06 (20380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 281195368 bytes.
Dumping objects ->
{3835556} normal block at 0x000001AF477AA880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001AF477AA1F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x000001AF477853E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835523} normal block at 0x000001AF47785370, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x000001AF47785300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835481} normal block at 0x000001AF49574B70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001AF4958C1F0, 85 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) : {3835467} normal block at 0x000001AF4777D960, 8 bytes long.
 Data: <  $I&#175;   > 00 00 24 49 AF 01 00 00 
{3834685} normal block at 0x000001AF4958C290, 85 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 0x000001AF4777DAA0, 8 bytes long.
 Data: <&#208;J`I&#175;   > D0 4A 60 49 AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001AF47770E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AF47772880, 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 0x000001AF47786130, 16 bytes long.
 Data: <XkxG&#175;           > 58 6B 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AF47786090, 16 bytes long.
 Data: <0kxG&#175;           > 30 6B 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AF47781950, 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 0x000001AF47785EB0, 16 bytes long.
 Data: < kxG&#175;           > 08 6B 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AF477860E0, 16 bytes long.
 Data: <&#224;jxG&#175;           > E0 6A 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AF47785CD0, 16 bytes long.
 Data: <&#184;jxG&#175;           > B8 6A 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AF47785C80, 16 bytes long.
 Data: < jxG&#175;           > 90 6A 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AF47785290, 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 0x000001AF47785DC0, 16 bytes long.
 Data: <&#248;&#182;vG&#175;           > F8 B6 76 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AF47780F90, 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 0x000001AF47786770, 16 bytes long.
 Data: <&#208;&#182;vG&#175;           > D0 B6 76 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AF47785BE0, 16 bytes long.
 Data: <&#168;&#182;vG&#175;           > A8 B6 76 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AF47785A00, 16 bytes long.
 Data: < &#182;vG&#175;           > 80 B6 76 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AF477863B0, 16 bytes long.
 Data: <X&#182;vG&#175;           > 58 B6 76 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AF47785B40, 16 bytes long.
 Data: <0&#182;vG&#175;           > 30 B6 76 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AF47785960, 16 bytes long.
 Data: < &#182;vG&#175;           > 08 B6 76 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AF47780C90, 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 0x000001AF47786040, 16 bytes long.
 Data: <&#224;&#181;vG&#175;           > E0 B5 76 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AF4776B5E0, 320 bytes long.
 Data: <@`xG&#175;     xG&#175;   > 40 60 78 47 AF 01 00 00 90 0C 78 47 AF 01 00 00 
{273} normal block at 0x000001AF477862C0, 16 bytes long.
 Data: <pjxG&#175;           > 70 6A 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AF47785C30, 16 bytes long.
 Data: <HjxG&#175;           > 48 6A 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AF47780FF0, 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 0x000001AF47786270, 16 bytes long.
 Data: < jxG&#175;           > 20 6A 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AF47781470, 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 0x000001AF47785870, 16 bytes long.
 Data: <hixG&#175;           > 68 69 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AF47785FF0, 16 bytes long.
 Data: <@ixG&#175;           > 40 69 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AF47786720, 16 bytes long.
 Data: < ixG&#175;           > 18 69 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AF47785FA0, 16 bytes long.
 Data: <&#240;hxG&#175;           > F0 68 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AF47785B90, 16 bytes long.
 Data: <&#200;hxG&#175;           > C8 68 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AF47785E60, 16 bytes long.
 Data: <&#160;hxG&#175;           > A0 68 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AF47785910, 16 bytes long.
 Data: <&#160;UxG&#175;           > A0 55 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AF477855A0, 40 bytes long.
 Data: < YxG&#175;   pKWI&#175;   > 10 59 78 47 AF 01 00 00 70 4B 57 49 AF 01 00 00 
{259} normal block at 0x000001AF47785D20, 16 bytes long.
 Data: < hxG&#175;           > 80 68 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AF47786400, 16 bytes long.
 Data: <XhxG&#175;           > 58 68 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AF477810B0, 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 0x000001AF47786360, 16 bytes long.
 Data: <0hxG&#175;           > 30 68 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AF47786830, 992 bytes long.
 Data: <`cxG&#175;   &#176; xG&#175;   > 60 63 78 47 AF 01 00 00 B0 10 78 47 AF 01 00 00 
{91} normal block at 0x000001AF47780DB0, 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 0x000001AF4777D500, 16 bytes long.
 Data: <&#192;TxG&#175;           > C0 54 78 47 AF 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001AF477854C0, 40 bytes long.
 Data: < &#213;wG&#175;   &#176; xG&#175;   > 00 D5 77 47 AF 01 00 00 B0 0D 78 47 AF 01 00 00 
{68} normal block at 0x000001AF4777D5F0, 16 bytes long.
 Data: < &#234;r&#175;&#247;           > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AF4777DC30, 16 bytes long.
 Data: <@&#233;r&#175;&#247;           > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AF4777D910, 16 bytes long.
 Data: <&#248;Wo&#175;&#247;           > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AF4777DBE0, 16 bytes long.
 Data: <&#216;Wo&#175;&#247;           > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AF4777D280, 16 bytes long.
 Data: <P o&#175;&#247;           > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AF4777E0E0, 16 bytes long.
 Data: <0 o&#175;&#247;           > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AF4777D550, 16 bytes long.
 Data: <&#224; o&#175;&#247;           > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AF4777DFF0, 16 bytes long.
 Data: <  o&#175;&#247;           > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AF4777DDC0, 16 bytes long.
 Data: <p o&#175;&#247;           > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AF4777E1D0, 16 bytes long.
 Data: < &#192;m&#175;&#247;           > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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