Task 38606137

Name CDK2_A09_A10_r0_5-QUICO_ATM_OpenFF_CDK2-0-6-RND6281_0
Workunit 31559947
Created 14 Apr 2026, 7:44:58 UTC
Sent 14 Apr 2026, 7:45:03 UTC
Report deadline 19 Apr 2026, 7:45:03 UTC
Received 15 Apr 2026, 1:22:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628139
Run time 7 hours 9 min 19 sec
CPU time 6 hours 23 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,066.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.56 MB
Peak swap size 5.46 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:12:53 (14040): wrapper (7.9.26016): starting
21:12:53 (14040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
21:12:54 (14040): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:12:54 (14040): 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
04:21:31 (14040): C:/Windows/system32/cmd.exe exited; CPU time 23018.234375
04:21:31 (14040): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 330097285 bytes.
Dumping objects ->
{3835603} normal block at 0x0000024BC72DD810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835592} normal block at 0x0000024BC72DD650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x0000024BC5674FF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835570} normal block at 0x0000024BC5674E30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x0000024BC5674EA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835528} normal block at 0x0000024BC7327B80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835517} normal block at 0x0000024BC733EF70, 102 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) : {3835514} normal block at 0x0000024BC566D570, 8 bytes long.
 Data: <  &#195;&#197;K   > 00 00 C3 C5 4B 02 00 00 
{3834714} normal block at 0x0000024BC733E7E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000024BC566E150, 8 bytes long.
 Data: <&#224;H;&#199;K   > E0 48 3B C7 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024BC56612A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024BC5662380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000024BC5675DE0, 16 bytes long.
 Data: < jg&#197;K           > 88 6A 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024BC5675ED0, 16 bytes long.
 Data: <`jg&#197;K           > 60 6A 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024BC56717F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000024BC5675D90, 16 bytes long.
 Data: <8jg&#197;K           > 38 6A 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024BC5675CA0, 16 bytes long.
 Data: < jg&#197;K           > 10 6A 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024BC5675E30, 16 bytes long.
 Data: <&#232;ig&#197;K           > E8 69 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024BC5675C50, 16 bytes long.
 Data: <&#192;ig&#197;K           > C0 69 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024BC5675220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000024BC5676510, 16 bytes long.
 Data: <&#200;*f&#197;K           > C8 2A 66 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024BC5671070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000024BC5675B10, 16 bytes long.
 Data: <&#160;*f&#197;K           > A0 2A 66 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024BC5676010, 16 bytes long.
 Data: <x*f&#197;K           > 78 2A 66 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024BC5676600, 16 bytes long.
 Data: <P*f&#197;K           > 50 2A 66 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024BC56757F0, 16 bytes long.
 Data: <(*f&#197;K           > 28 2A 66 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024BC5675AC0, 16 bytes long.
 Data: < *f&#197;K           > 00 2A 66 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024BC56764C0, 16 bytes long.
 Data: <&#216;)f&#197;K           > D8 29 66 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024BC5671370, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000024BC5676420, 16 bytes long.
 Data: <&#176;)f&#197;K           > B0 29 66 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024BC56629B0, 320 bytes long.
 Data: < dg&#197;K   p g&#197;K   > 20 64 67 C5 4B 02 00 00 70 13 67 C5 4B 02 00 00 
{275} normal block at 0x0000024BC56766F0, 16 bytes long.
 Data: <&#160;ig&#197;K           > A0 69 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024BC56759D0, 16 bytes long.
 Data: <xig&#197;K           > 78 69 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024BC5671D30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000024BC5676240, 16 bytes long.
 Data: <Pig&#197;K           > 50 69 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024BC5671490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000024BC5675890, 16 bytes long.
 Data: < hg&#197;K           > 98 68 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024BC56757A0, 16 bytes long.
 Data: <phg&#197;K           > 70 68 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024BC56758E0, 16 bytes long.
 Data: <Hhg&#197;K           > 48 68 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024BC5676470, 16 bytes long.
 Data: < hg&#197;K           > 20 68 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024BC5675A70, 16 bytes long.
 Data: <&#248;gg&#197;K           > F8 67 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024BC56763D0, 16 bytes long.
 Data: <&#208;gg&#197;K           > D0 67 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024BC5675980, 16 bytes long.
 Data: <&#176;Qg&#197;K           > B0 51 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024BC56751B0, 40 bytes long.
 Data: < Yg&#197;K    {2&#199;K   > 80 59 67 C5 4B 02 00 00 80 7B 32 C7 4B 02 00 00 
{261} normal block at 0x0000024BC56761F0, 16 bytes long.
 Data: <&#176;gg&#197;K           > B0 67 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024BC5675C00, 16 bytes long.
 Data: < gg&#197;K           > 88 67 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024BC56710D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000024BC5675D40, 16 bytes long.
 Data: <`gg&#197;K           > 60 67 67 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024BC5676760, 992 bytes long.
 Data: <@]g&#197;K   &#208; g&#197;K   > 40 5D 67 C5 4B 02 00 00 D0 10 67 C5 4B 02 00 00 
{93} normal block at 0x0000024BC5671790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000024BC566DCA0, 16 bytes long.
 Data: <&#176;&#239;e&#197;K           > B0 EF 65 C5 4B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024BC565EFB0, 40 bytes long.
 Data: <&#160;&#220;f&#197;K     g&#197;K   > A0 DC 66 C5 4B 02 00 00 90 17 67 C5 4B 02 00 00 
{70} normal block at 0x0000024BC566E100, 16 bytes long.
 Data: < &#234;&#255;p&#247;           > 80 EA FF 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024BC566E0B0, 16 bytes long.
 Data: <@&#233;&#255;p&#247;           > 40 E9 FF 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024BC566DED0, 16 bytes long.
 Data: <&#248;W&#252;p&#247;           > F8 57 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024BC566D390, 16 bytes long.
 Data: <&#216;W&#252;p&#247;           > D8 57 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024BC566D520, 16 bytes long.
 Data: <P &#252;p&#247;           > 50 04 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024BC566DD90, 16 bytes long.
 Data: <0 &#252;p&#247;           > 30 04 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024BC566E060, 16 bytes long.
 Data: <&#224; &#252;p&#247;           > E0 02 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024BC566DF20, 16 bytes long.
 Data: <  &#252;p&#247;           > 10 04 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024BC566D4D0, 16 bytes long.
 Data: <p &#252;p&#247;           > 70 04 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024BC566DE30, 16 bytes long.
 Data: < &#192;&#250;p&#247;           > 18 C0 FA 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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