Task 38640179

Name cdk8_A24_A01_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND6393_0
Workunit 31587594
Created 1 May 2026, 9:11:14 UTC
Sent 1 May 2026, 9:11:15 UTC
Report deadline 6 May 2026, 9:11:15 UTC
Received 6 May 2026, 14:38:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609629
Run time 14 hours 26 min 14 sec
CPU time 14 hours 26 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,533.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 975.33 MB
Peak swap size 19.10 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
15:25:10 (8508): wrapper (7.9.26016): starting
15:25:10 (8508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A01_0.pdb
QB_A24_A01_0.xml
QB_A24_A01.inpcrd
QB_A24_A01_input.yaml
QB_A24_A01.pdb
QB_A24_A01.prmtop
QB_A24_A01_sys.xml
run.bat
run.sh
15:25:13 (8508): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:25:13 (8508): 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
05:22:15 (8508): C:/Windows/system32/cmd.exe exited; CPU time 51974.015625
05:22:15 (8508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 626005987 bytes.
Dumping objects ->
{3835303} normal block at 0x00000216D9FD64C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x00000216D9FD6BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x00000216D9FD6920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835270} normal block at 0x00000216D9FD6B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000216D9FD6760, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835228} normal block at 0x00000216DBD322D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x00000216DBD934B0, 180 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) : {3835214} normal block at 0x00000216D9FA8520, 8 bytes long.
 Data: <  &#244;&#217;    > 00 00 F4 D9 16 02 00 00 
{3834571} normal block at 0x00000216DBD93690, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000216D9FA8390, 8 bytes long.
 Data: <&#192;g&#212;&#219;    > C0 67 D4 DB 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000216D9FADAB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000216D9F9AA60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000216D9FB2FE0, 16 bytes long.
 Data: <&#184;=&#251;&#217;            > B8 3D FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000216D9FB2C70, 16 bytes long.
 Data: <&#144;=&#251;&#217;            > 90 3D FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000216D9FADFB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000216D9FB2C20, 16 bytes long.
 Data: <h=&#251;&#217;            > 68 3D FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000216D9FB2E00, 16 bytes long.
 Data: <@=&#251;&#217;            > 40 3D FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000216D9FB2770, 16 bytes long.
 Data: < =&#251;&#217;            > 18 3D FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000216D9FB2720, 16 bytes long.
 Data: <&#240;<&#251;&#217;            > F0 3C FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000216D9FACA80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000216D9FB34E0, 16 bytes long.
 Data: < &#188;&#249;&#217;            > 08 BC F9 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000216D9FAE910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000216D9FB2B80, 16 bytes long.
 Data: <&#224;&#187;&#249;&#217;            > E0 BB F9 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000216D9FB35D0, 16 bytes long.
 Data: <&#184;&#187;&#249;&#217;            > B8 BB F9 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000216D9FB29A0, 16 bytes long.
 Data: <&#144;&#187;&#249;&#217;            > 90 BB F9 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000216D9FB28B0, 16 bytes long.
 Data: <h&#187;&#249;&#217;            > 68 BB F9 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000216D9FB27C0, 16 bytes long.
 Data: <@&#187;&#249;&#217;            > 40 BB F9 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000216D9FB33A0, 16 bytes long.
 Data: < &#187;&#249;&#217;            > 18 BB F9 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000216D9FADF50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000216D9FB2A40, 16 bytes long.
 Data: <&#240;&#186;&#249;&#217;            > F0 BA F9 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000216D9F9BAF0, 320 bytes long.
 Data: <@*&#251;&#217;    P&#223;&#250;&#217;    > 40 2A FB D9 16 02 00 00 50 DF FA D9 16 02 00 00 
{269} normal block at 0x00000216D9FB2950, 16 bytes long.
 Data: <&#208;<&#251;&#217;            > D0 3C FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000216D9FB3440, 16 bytes long.
 Data: <&#168;<&#251;&#217;            > A8 3C FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000216D9FADEF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000216D9FB2A90, 16 bytes long.
 Data: <&#128;<&#251;&#217;            > 80 3C FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000216D9FAE850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000216D9FB3580, 16 bytes long.
 Data: <&#200;;&#251;&#217;            > C8 3B FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000216D9FB2AE0, 16 bytes long.
 Data: <&#160;;&#251;&#217;            > A0 3B FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000216D9FB2F40, 16 bytes long.
 Data: <x;&#251;&#217;            > 78 3B FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000216D9FB26D0, 16 bytes long.
 Data: <P;&#251;&#217;            > 50 3B FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000216D9FB29F0, 16 bytes long.
 Data: <(;&#251;&#217;            > 28 3B FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000216D9FB2F90, 16 bytes long.
 Data: < ;&#251;&#217;            > 00 3B FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000216D9FB2BD0, 16 bytes long.
 Data: <P&#207;&#250;&#217;            > 50 CF FA D9 16 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000216D9FACF50, 40 bytes long.
 Data: <&#208;+&#251;&#217;    &#208;"&#211;&#219;    > D0 2B FB D9 16 02 00 00 D0 22 D3 DB 16 02 00 00 
{255} normal block at 0x00000216D9FB3530, 16 bytes long.
 Data: <&#224;:&#251;&#217;            > E0 3A FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000216D9FB2900, 16 bytes long.
 Data: <&#184;:&#251;&#217;            > B8 3A FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000216D9FADDD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000216D9FB3620, 16 bytes long.
 Data: <&#144;:&#251;&#217;            > 90 3A FB D9 16 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000216D9FB3A90, 992 bytes long.
 Data: < 6&#251;&#217;    &#208;&#221;&#250;&#217;    > 20 36 FB D9 16 02 00 00 D0 DD FA D9 16 02 00 00 
{87} normal block at 0x00000216D9FADD10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000216D9FA7BC0, 16 bytes long.
 Data: <&#192;&#200;&#250;&#217;            > C0 C8 FA D9 16 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000216D9FAC8C0, 40 bytes long.
 Data: <&#192;{&#250;&#217;     &#221;&#250;&#217;    > C0 7B FA D9 16 02 00 00 10 DD FA D9 16 02 00 00 
{64} normal block at 0x00000216D9FA7D50, 16 bytes long.
 Data: <&#128;&#234;\"&#246;           > 80 EA 5C 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000216D9FA88E0, 16 bytes long.
 Data: <@&#233;\"&#246;           > 40 E9 5C 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000216D9FA7CB0, 16 bytes long.
 Data: <&#248;WY"&#246;           > F8 57 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000216D9FA7B20, 16 bytes long.
 Data: <&#216;WY"&#246;           > D8 57 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000216D9FA8110, 16 bytes long.
 Data: <P Y"&#246;           > 50 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000216D9FA7F80, 16 bytes long.
 Data: <0 Y"&#246;           > 30 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000216D9FA82F0, 16 bytes long.
 Data: <&#224; Y"&#246;           > E0 02 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000216D9FA8660, 16 bytes long.
 Data: <  Y"&#246;           > 10 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000216D9FA8890, 16 bytes long.
 Data: <p Y"&#246;           > 70 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000216D9FA8A70, 16 bytes long.
 Data: < &#192;W"&#246;           > 18 C0 57 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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