Task 38628189

Name cdk8_A31_A23_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND8391_0
Workunit 31577880
Created 24 Apr 2026, 16:45:54 UTC
Sent 24 Apr 2026, 16:45:57 UTC
Report deadline 29 Apr 2026, 16:45:57 UTC
Received 25 Apr 2026, 2:42:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 6 hours 21 min 51 sec
CPU time 5 hours 27 min 21 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 981.45 MB
Peak swap size 7.66 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:21:17 (25088): wrapper (7.9.26016): starting
13:21:17 (25088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23_0.pdb
QB_A31_A23_0.xml
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
run.bat
run.sh
13:21:20 (25088): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:21:20 (25088): 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\1\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\1\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
19:42:21 (25088): C:/Windows/system32/cmd.exe exited; CPU time 19641.187500
19:42:21 (25088): 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: 339201541 bytes.
Dumping objects ->
{3835649} normal block at 0x000001BCAE183D70, 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 0x000001BCAC445000, 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 0x000001BCAC444F90, 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 0x000001BCAC444EB0, 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 0x000001BCAC444E40, 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 0x000001BCAE125300, 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 0x000001BCAC469FC0, 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 0x000001BCAC43D800, 8 bytes long.
 Data: <  &#145;&#172;&#188;   > 00 00 91 AC BC 01 00 00 
{3834734} normal block at 0x000001BCAC4697E0, 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 0x000001BCAC43D300, 8 bytes long.
 Data: <P&#234; &#174;&#188;   > 50 EA 03 AE BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001BCAC430970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BCAC431A40, 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 0x000001BCAC4462E0, 16 bytes long.
 Data: <xkD&#172;&#188;           > 78 6B 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BCAC446330, 16 bytes long.
 Data: <PkD&#172;&#188;           > 50 6B 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BCAC440210, 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 0x000001BCAC446240, 16 bytes long.
 Data: <(kD&#172;&#188;           > 28 6B 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BCAC446420, 16 bytes long.
 Data: < kD&#172;&#188;           > 00 6B 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BCAC446470, 16 bytes long.
 Data: <&#216;jD&#172;&#188;           > D8 6A 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BCAC445E80, 16 bytes long.
 Data: <&#176;jD&#172;&#188;           > B0 6A 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BCAC445070, 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 0x000001BCAC4461F0, 16 bytes long.
 Data: < &#234;B&#172;&#188;           > 98 EA 42 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BCAC43F7F0, 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 0x000001BCAC4464C0, 16 bytes long.
 Data: <p&#234;B&#172;&#188;           > 70 EA 42 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BCAC4461A0, 16 bytes long.
 Data: <H&#234;B&#172;&#188;           > 48 EA 42 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BCAC446150, 16 bytes long.
 Data: < &#234;B&#172;&#188;           > 20 EA 42 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BCAC445E30, 16 bytes long.
 Data: <&#248;&#233;B&#172;&#188;           > F8 E9 42 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BCAC446100, 16 bytes long.
 Data: <&#208;&#233;B&#172;&#188;           > D0 E9 42 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BCAC446060, 16 bytes long.
 Data: <&#168;&#233;B&#172;&#188;           > A8 E9 42 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BCAC43F730, 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 0x000001BCAC446790, 16 bytes long.
 Data: < &#233;B&#172;&#188;           > 80 E9 42 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BCAC42E980, 320 bytes long.
 Data: < gD&#172;&#188;   0&#247;C&#172;&#188;   > 90 67 44 AC BC 01 00 00 30 F7 43 AC BC 01 00 00 
{277} normal block at 0x000001BCAC446600, 16 bytes long.
 Data: < jD&#172;&#188;           > 90 6A 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BCAC4463D0, 16 bytes long.
 Data: <hjD&#172;&#188;           > 68 6A 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BCAC43F9D0, 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 0x000001BCAC445DE0, 16 bytes long.
 Data: <@jD&#172;&#188;           > 40 6A 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BCAC440450, 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 0x000001BCAC445BB0, 16 bytes long.
 Data: < iD&#172;&#188;           > 88 69 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BCAC445FC0, 16 bytes long.
 Data: <`iD&#172;&#188;           > 60 69 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BCAC446010, 16 bytes long.
 Data: <8iD&#172;&#188;           > 38 69 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BCAC446290, 16 bytes long.
 Data: < iD&#172;&#188;           > 10 69 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BCAC445F70, 16 bytes long.
 Data: <&#232;hD&#172;&#188;           > E8 68 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BCAC445A20, 16 bytes long.
 Data: <&#192;hD&#172;&#188;           > C0 68 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BCAC445D90, 16 bytes long.
 Data: < LD&#172;&#188;           > 80 4C 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BCAC444C80, 40 bytes long.
 Data: < ]D&#172;&#188;    S &#174;&#188;   > 90 5D 44 AC BC 01 00 00 00 53 12 AE BC 01 00 00 
{263} normal block at 0x000001BCAC445F20, 16 bytes long.
 Data: <&#160;hD&#172;&#188;           > A0 68 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BCAC445D40, 16 bytes long.
 Data: <xhD&#172;&#188;           > 78 68 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BCAC43FC10, 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 0x000001BCAC445ED0, 16 bytes long.
 Data: <PhD&#172;&#188;           > 50 68 44 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BCAC446850, 992 bytes long.
 Data: <&#208;^D&#172;&#188;    &#252;C&#172;&#188;   > D0 5E 44 AC BC 01 00 00 10 FC 43 AC BC 01 00 00 
{95} normal block at 0x000001BCAC43FAF0, 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 0x000001BCAC43D990, 16 bytes long.
 Data: <&#224;&#220;B&#172;&#188;           > E0 DC 42 AC BC 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001BCAC42DCE0, 40 bytes long.
 Data: < &#217;C&#172;&#188;   &#240;&#250;C&#172;&#188;   > 90 D9 43 AC BC 01 00 00 F0 FA 43 AC BC 01 00 00 
{72} normal block at 0x000001BCAC43DC10, 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 0x000001BCAC43D440, 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 0x000001BCAC43E110, 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 0x000001BCAC43DF80, 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 0x000001BCAC43D760, 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 0x000001BCAC43D3F0, 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 0x000001BCAC43D6C0, 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 0x000001BCAC43DF30, 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 0x000001BCAC43D260, 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 0x000001BCAC43D8F0, 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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