Task 38625664

Name cdk8_A22_A11_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND3268_0
Workunit 31575833
Created 23 Apr 2026, 22:08:20 UTC
Sent 23 Apr 2026, 22:08:30 UTC
Report deadline 28 Apr 2026, 22:08:30 UTC
Received 24 Apr 2026, 7:06:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 5 hours 55 min 31 sec
CPU time 5 hours 4 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 974.65 MB
Peak swap size 7.65 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:11:00 (14548): wrapper (7.9.26016): starting
18:11:00 (14548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A11_0.pdb
QB_A22_A11_0.xml
QB_A22_A11.inpcrd
QB_A22_A11_input.yaml
QB_A22_A11.pdb
QB_A22_A11.prmtop
QB_A22_A11_sys.xml
run.bat
run.sh
18:11:03 (14548): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:11:03 (14548): 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
00:05:43 (14548): C:/Windows/system32/cmd.exe exited; CPU time 18260.593750
00:05:43 (14548): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 313890065 bytes.
Dumping objects ->
{3835649} normal block at 0x00000249F24A3970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x00000249F06C5180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x00000249F06C50A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x00000249F06C4D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x00000249F06C4C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x00000249F24493D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x00000249F06E9730, 155 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) : {3835560} normal block at 0x00000249F06BDC00, 8 bytes long.
 Data: <  &#181;&#240;I   > 00 00 B5 F0 49 02 00 00 
{3834734} normal block at 0x00000249F06E9B90, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000249F06BD5C0, 8 bytes long.
 Data: < &#217;j&#240;I   > 20 D9 6A F0 49 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000249F06B0FA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000249F06B1EA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000249F06C67C0, 16 bytes long.
 Data: <&#168;kl&#240;I           > A8 6B 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000249F06C6450, 16 bytes long.
 Data: < kl&#240;I           > 80 6B 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000249F06BF690, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000249F06C61D0, 16 bytes long.
 Data: <Xkl&#240;I           > 58 6B 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000249F06C6220, 16 bytes long.
 Data: <0kl&#240;I           > 30 6B 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000249F06C5BE0, 16 bytes long.
 Data: < kl&#240;I           > 08 6B 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000249F06C5B90, 16 bytes long.
 Data: <&#224;jl&#240;I           > E0 6A 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000249F06C4F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000249F06C62C0, 16 bytes long.
 Data: < &#244;j&#240;I           > 88 F4 6A F0 49 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000249F06BFFF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000249F06C5AF0, 16 bytes long.
 Data: <`&#244;j&#240;I           > 60 F4 6A F0 49 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000249F06C5B40, 16 bytes long.
 Data: <8&#244;j&#240;I           > 38 F4 6A F0 49 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000249F06C5D20, 16 bytes long.
 Data: < &#244;j&#240;I           > 10 F4 6A F0 49 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000249F06C5910, 16 bytes long.
 Data: <&#232;&#243;j&#240;I           > E8 F3 6A F0 49 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000249F06C5E60, 16 bytes long.
 Data: <&#192;&#243;j&#240;I           > C0 F3 6A F0 49 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000249F06C5AA0, 16 bytes long.
 Data: < &#243;j&#240;I           > 98 F3 6A F0 49 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000249F06BFF90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000249F06C6040, 16 bytes long.
 Data: <p&#243;j&#240;I           > 70 F3 6A F0 49 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000249F06AF370, 320 bytes long.
 Data: <@`l&#240;I    &#255;k&#240;I   > 40 60 6C F0 49 02 00 00 90 FF 6B F0 49 02 00 00 
{277} normal block at 0x00000249F06C6360, 16 bytes long.
 Data: <&#192;jl&#240;I           > C0 6A 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000249F06C5960, 16 bytes long.
 Data: < jl&#240;I           > 98 6A 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000249F06BFA50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000249F06C6770, 16 bytes long.
 Data: <pjl&#240;I           > 70 6A 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000249F06BF7B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000249F06C5FF0, 16 bytes long.
 Data: <&#184;il&#240;I           > B8 69 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000249F06C5CD0, 16 bytes long.
 Data: < il&#240;I           > 90 69 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000249F06C5E10, 16 bytes long.
 Data: <hil&#240;I           > 68 69 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000249F06C5A50, 16 bytes long.
 Data: <@il&#240;I           > 40 69 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000249F06C65E0, 16 bytes long.
 Data: < il&#240;I           > 18 69 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000249F06C6270, 16 bytes long.
 Data: <&#240;hl&#240;I           > F0 68 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000249F06C6680, 16 bytes long.
 Data: <&#224;Nl&#240;I           > E0 4E 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000249F06C4EE0, 40 bytes long.
 Data: < fl&#240;I   &#208;&#147;D&#242;I   > 80 66 6C F0 49 02 00 00 D0 93 44 F2 49 02 00 00 
{263} normal block at 0x00000249F06C5DC0, 16 bytes long.
 Data: <&#208;hl&#240;I           > D0 68 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000249F06C5F50, 16 bytes long.
 Data: <&#168;hl&#240;I           > A8 68 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000249F06BFCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000249F06C5D70, 16 bytes long.
 Data: < hl&#240;I           > 80 68 6C F0 49 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000249F06C6880, 992 bytes long.
 Data: <p]l&#240;I   &#240;&#252;k&#240;I   > 70 5D 6C F0 49 02 00 00 F0 FC 6B F0 49 02 00 00 
{95} normal block at 0x00000249F06C0290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000249F06BDBB0, 16 bytes long.
 Data: <p&#240;j&#240;I           > 70 F0 6A F0 49 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000249F06AF070, 40 bytes long.
 Data: <&#176;&#219;k&#240;I     l&#240;I   > B0 DB 6B F0 49 02 00 00 90 02 6C F0 49 02 00 00 
{72} normal block at 0x00000249F06BE0B0, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000249F06BD430, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000249F06BDD90, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000249F06BE060, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000249F06BD9D0, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000249F06BE1F0, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000249F06BD930, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000249F06BD520, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000249F06BDA70, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000249F06BD7A0, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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