Task 38606269

Name CDK2_A12_A10_r0_5-QUICO_ATM_OpenFF_CDK2-0-6-RND9687_1
Workunit 31559991
Created 14 Apr 2026, 7:54:05 UTC
Sent 14 Apr 2026, 7:54:29 UTC
Report deadline 19 Apr 2026, 7:54:29 UTC
Received 14 Apr 2026, 16:54:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627437
Run time 8 hours 58 min 53 sec
CPU time 8 hours 58 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,908.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 777.43 MB
Peak swap size 12.87 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:55:48 (19696): wrapper (7.9.26016): starting
09:55:48 (19696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
run.bat
run.sh
09:55:49 (19696): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:55:49 (19696): 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\12\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\12\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
18:53:30 (19696): C:/Windows/system32/cmd.exe exited; CPU time 32333.156250
18:53:30 (19696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 550429843 bytes.
Dumping objects ->
{3835290} normal block at 0x00000258575D0300, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835279} normal block at 0x00000258558F4E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x00000258558F4E00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835257} normal block at 0x00000258558F4D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000258558F4B60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835215} normal block at 0x0000025857646A40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000025855959D30, 141 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) : {3835201} normal block at 0x00000258558EDB90, 8 bytes long.
 Data: <  &#140;UX   > 00 00 8C 55 58 02 00 00 
{3834572} normal block at 0x0000025855959C60, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000258558ED820, 8 bytes long.
 Data: <`&#215; UX   > 60 D7 8D 55 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000258558E1660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000258558E18B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000258558F5C00, 16 bytes long.
 Data: <&#184;g UX           > B8 67 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000258558F58E0, 16 bytes long.
 Data: < g UX           > 90 67 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000258558F0EE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000258558F5840, 16 bytes long.
 Data: <hg UX           > 68 67 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000258558F5700, 16 bytes long.
 Data: <@g UX           > 40 67 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000258558F5A70, 16 bytes long.
 Data: < g UX           > 18 67 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000258558F55C0, 16 bytes long.
 Data: <&#240;f UX           > F0 66 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000258558F4F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000258558F61A0, 16 bytes long.
 Data: <H&#238; UX           > 48 EE 8D 55 58 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000258558F1300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000258558F6060, 16 bytes long.
 Data: < &#238; UX           > 20 EE 8D 55 58 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000258558F5C50, 16 bytes long.
 Data: <&#248;&#237; UX           > F8 ED 8D 55 58 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000258558F6010, 16 bytes long.
 Data: <&#208;&#237; UX           > D0 ED 8D 55 58 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000258558F5FC0, 16 bytes long.
 Data: <&#168;&#237; UX           > A8 ED 8D 55 58 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000258558F5F70, 16 bytes long.
 Data: < &#237; UX           > 80 ED 8D 55 58 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000258558F6150, 16 bytes long.
 Data: <X&#237; UX           > 58 ED 8D 55 58 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000258558F1000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000258558F6290, 16 bytes long.
 Data: <0&#237; UX           > 30 ED 8D 55 58 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000258558DED30, 320 bytes long.
 Data: < b UX      UX   > 90 62 8F 55 58 02 00 00 00 10 8F 55 58 02 00 00 
{274} normal block at 0x00000258558F54D0, 16 bytes long.
 Data: <&#208;f UX           > D0 66 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000258558F5F20, 16 bytes long.
 Data: <&#168;f UX           > A8 66 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000258558F1600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000258558F5E80, 16 bytes long.
 Data: < f UX           > 80 66 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000258558F15A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000258558F5DE0, 16 bytes long.
 Data: <&#200;e UX           > C8 65 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000258558F5D40, 16 bytes long.
 Data: <&#160;e UX           > A0 65 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000258558F5660, 16 bytes long.
 Data: <xe UX           > 78 65 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000258558F5B10, 16 bytes long.
 Data: <Pe UX           > 50 65 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000258558F5610, 16 bytes long.
 Data: <(e UX           > 28 65 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000258558F5570, 16 bytes long.
 Data: < e UX           > 00 65 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000258558F5E30, 16 bytes long.
 Data: <&#240;J UX           > F0 4A 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000258558F4AF0, 40 bytes long.
 Data: <0^ UX   @jdWX   > 30 5E 8F 55 58 02 00 00 40 6A 64 57 58 02 00 00 
{260} normal block at 0x00000258558F6330, 16 bytes long.
 Data: <&#224;d UX           > E0 64 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000258558F61F0, 16 bytes long.
 Data: <&#184;d UX           > B8 64 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000258558F1540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000258558F6100, 16 bytes long.
 Data: < d UX           > 90 64 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000258558F6490, 992 bytes long.
 Data: < a UX   @  UX   > 00 61 8F 55 58 02 00 00 40 15 8F 55 58 02 00 00 
{92} normal block at 0x00000258558F0FA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000258558ED050, 16 bytes long.
 Data: <&#176;  UX           > B0 07 8F 55 58 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000258558F07B0, 40 bytes long.
 Data: <P&#208;&#142;UX   &#160;  UX   > 50 D0 8E 55 58 02 00 00 A0 0F 8F 55 58 02 00 00 
{69} normal block at 0x00000258558EDC30, 16 bytes long.
 Data: < &#234;%t&#247;           > 80 EA 25 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000258558EDB40, 16 bytes long.
 Data: <@&#233;%t&#247;           > 40 E9 25 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000258558ED460, 16 bytes long.
 Data: <&#248;W"t&#247;           > F8 57 22 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000258558ED410, 16 bytes long.
 Data: <&#216;W"t&#247;           > D8 57 22 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000258558ED320, 16 bytes long.
 Data: <P "t&#247;           > 50 04 22 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000258558EDAA0, 16 bytes long.
 Data: <0 "t&#247;           > 30 04 22 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000258558EDF00, 16 bytes long.
 Data: <&#224; "t&#247;           > E0 02 22 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000258558EDE60, 16 bytes long.
 Data: <  "t&#247;           > 10 04 22 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000258558EDA50, 16 bytes long.
 Data: <p "t&#247;           > 70 04 22 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000258558ED190, 16 bytes long.
 Data: < &#192; t&#247;           > 18 C0 20 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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