Task 38624873

Name cdk8_A11_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND0256_0
Workunit 31575213
Created 23 Apr 2026, 8:41:53 UTC
Sent 23 Apr 2026, 8:41:56 UTC
Report deadline 28 Apr 2026, 8:41:56 UTC
Received 23 Apr 2026, 19:25:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 10 hours 43 min 34 sec
CPU time 11 hours 4 min 23 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 1.00 GB
Peak swap size 25.35 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:42:43 (33704): wrapper (7.9.26016): starting
10:42:43 (33704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A26_0.pdb
QB_A11_A26_0.xml
QB_A11_A26.inpcrd
QB_A11_A26_input.yaml
QB_A11_A26.pdb
QB_A11_A26.prmtop
QB_A11_A26_sys.xml
run.bat
run.sh
10:42:45 (33704): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:42:45 (33704): 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\4\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\4\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
21:24:59 (33704): C:/Windows/system32/cmd.exe exited; CPU time 39863.937500
21:24:59 (33704): 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: 514825738 bytes.
Dumping objects ->
{3835556} normal block at 0x00000143E401AD70, 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 0x00000143E401AC90, 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 0x00000143E3FF53D0, 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 0x00000143E3FF5360, 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 0x00000143E3FF51A0, 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 0x00000143E5DAA230, 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 0x00000143E5DBC970, 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 0x00000143E3FEE1C0, 8 bytes long.
 Data: <   &#229;C   > 00 00 98 E5 43 01 00 00 
{3834685} normal block at 0x00000143E5DBC470, 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 0x00000143E3FEDAE0, 8 bytes long.
 Data: < L&#224;&#229;C   > 80 4C E0 E5 43 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000143E3FE17F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000143E3FE23F0, 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 0x00000143E3FF5A40, 16 bytes long.
 Data: <Hk&#255;&#227;C           > 48 6B FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000143E3FF64E0, 16 bytes long.
 Data: < k&#255;&#227;C           > 20 6B FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000143E3FF13A0, 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 0x00000143E3FF5D60, 16 bytes long.
 Data: <&#248;j&#255;&#227;C           > F8 6A FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000143E3FF6490, 16 bytes long.
 Data: <&#208;j&#255;&#227;C           > D0 6A FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000143E3FF6300, 16 bytes long.
 Data: <&#168;j&#255;&#227;C           > A8 6A FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000143E3FF6260, 16 bytes long.
 Data: < j&#255;&#227;C           > 80 6A FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000143E3FF5600, 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 0x00000143E3FF6210, 16 bytes long.
 Data: <&#248;&#182;&#253;&#227;C           > F8 B6 FD E3 43 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000143E3FF10A0, 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 0x00000143E3FF6620, 16 bytes long.
 Data: <&#208;&#182;&#253;&#227;C           > D0 B6 FD E3 43 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000143E3FF5900, 16 bytes long.
 Data: <&#168;&#182;&#253;&#227;C           > A8 B6 FD E3 43 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000143E3FF5C70, 16 bytes long.
 Data: < &#182;&#253;&#227;C           > 80 B6 FD E3 43 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000143E3FF5FE0, 16 bytes long.
 Data: <X&#182;&#253;&#227;C           > 58 B6 FD E3 43 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000143E3FF5D10, 16 bytes long.
 Data: <0&#182;&#253;&#227;C           > 30 B6 FD E3 43 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000143E3FF6760, 16 bytes long.
 Data: < &#182;&#253;&#227;C           > 08 B6 FD E3 43 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000143E3FF11C0, 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 0x00000143E3FF59F0, 16 bytes long.
 Data: <&#224;&#181;&#253;&#227;C           > E0 B5 FD E3 43 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000143E3FDB5E0, 320 bytes long.
 Data: <&#240;Y&#255;&#227;C   &#192; &#255;&#227;C   > F0 59 FF E3 43 01 00 00 C0 11 FF E3 43 01 00 00 
{273} normal block at 0x00000143E3FF5DB0, 16 bytes long.
 Data: <`j&#255;&#227;C           > 60 6A FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000143E3FF5CC0, 16 bytes long.
 Data: <8j&#255;&#227;C           > 38 6A FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000143E3FF0DA0, 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 0x00000143E3FF6440, 16 bytes long.
 Data: < j&#255;&#227;C           > 10 6A FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000143E3FF14C0, 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 0x00000143E3FF5C20, 16 bytes long.
 Data: <Xi&#255;&#227;C           > 58 69 FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000143E3FF6710, 16 bytes long.
 Data: <0i&#255;&#227;C           > 30 69 FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000143E3FF6080, 16 bytes long.
 Data: < i&#255;&#227;C           > 08 69 FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000143E3FF6350, 16 bytes long.
 Data: <&#224;h&#255;&#227;C           > E0 68 FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000143E3FF6120, 16 bytes long.
 Data: <&#184;h&#255;&#227;C           > B8 68 FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000143E3FF6170, 16 bytes long.
 Data: < h&#255;&#227;C           > 90 68 FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000143E3FF5F90, 16 bytes long.
 Data: <&#192;P&#255;&#227;C           > C0 50 FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000143E3FF50C0, 40 bytes long.
 Data: < _&#255;&#227;C   0&#162;&#218;&#229;C   > 90 5F FF E3 43 01 00 00 30 A2 DA E5 43 01 00 00 
{259} normal block at 0x00000143E3FF5AE0, 16 bytes long.
 Data: <ph&#255;&#227;C           > 70 68 FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000143E3FF59A0, 16 bytes long.
 Data: <Hh&#255;&#227;C           > 48 68 FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000143E3FF1580, 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 0x00000143E3FF62B0, 16 bytes long.
 Data: < h&#255;&#227;C           > 20 68 FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000143E3FF6820, 992 bytes long.
 Data: <&#176;b&#255;&#227;C     &#255;&#227;C   > B0 62 FF E3 43 01 00 00 80 15 FF E3 43 01 00 00 
{91} normal block at 0x00000143E3FF19A0, 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 0x00000143E3FED8B0, 16 bytes long.
 Data: < U&#255;&#227;C           > 20 55 FF E3 43 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000143E3FF5520, 40 bytes long.
 Data: <&#176;&#216;&#254;&#227;C   &#160; &#255;&#227;C   > B0 D8 FE E3 43 01 00 00 A0 19 FF E3 43 01 00 00 
{68} normal block at 0x00000143E3FED900, 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 0x00000143E3FEDCC0, 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 0x00000143E3FED450, 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 0x00000143E3FEDE00, 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 0x00000143E3FED9F0, 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 0x00000143E3FED5E0, 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 0x00000143E3FED590, 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 0x00000143E3FEE120, 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 0x00000143E3FED540, 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 0x00000143E3FED2C0, 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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