Task 38611675

Name CDK2_A14_A02_r0_4-QUICO_ATM_OpenFF_CDK2-3-6-RND1855_0
Workunit 31564374
Created 15 Apr 2026, 22:11:12 UTC
Sent 15 Apr 2026, 22:11:15 UTC
Report deadline 20 Apr 2026, 22:11:15 UTC
Received 16 Apr 2026, 16:12:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 5 hours 14 min 47 sec
CPU time 5 hours 14 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,653.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 832.86 MB
Peak swap size 13.05 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:57:21 (8708): wrapper (7.9.26016): starting
12:57:21 (8708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A02_0.pdb
QB_A14_A02_0.xml
QB_A14_A02.inpcrd
QB_A14_A02_input.yaml
QB_A14_A02.pdb
QB_A14_A02.prmtop
QB_A14_A02_sys.xml
run.bat
run.sh
12:57:23 (8708): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:57:23 (8708): 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\7\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\7\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
18:08:23 (8708): C:/Windows/system32/cmd.exe exited; CPU time 18887.687500
18:08:23 (8708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 262595663 bytes.
Dumping objects ->
{3835679} normal block at 0x000001A173CACC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835668} normal block at 0x000001A173CAC810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835657} normal block at 0x000001A171F44770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835646} normal block at 0x000001A171F448C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x000001A171F44D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835604} normal block at 0x000001A173CF5FF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835593} normal block at 0x000001A171F3ABC0, 200 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) : {3835590} normal block at 0x000001A171F3D150, 8 bytes long.
 Data: <  Ar    > 00 00 41 72 A1 01 00 00 
{3834756} normal block at 0x000001A171F3B770, 200 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 0x000001A171F3DA60, 8 bytes long.
 Data: < &#214;&#242;q    > 20 D6 F2 71 A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A171F312D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A171F31CB0, 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 0x000001A171F460E0, 16 bytes long.
 Data: < e&#244;q            > 18 65 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A171F46090, 16 bytes long.
 Data: <&#240;d&#244;q            > F0 64 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A171F40F20, 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 0x000001A171F45410, 16 bytes long.
 Data: <&#200;d&#244;q            > C8 64 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A171F46040, 16 bytes long.
 Data: <&#160;d&#244;q            > A0 64 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A171F45230, 16 bytes long.
 Data: <xd&#244;q            > 78 64 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A171F45870, 16 bytes long.
 Data: <Pd&#244;q            > 50 64 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A171F44700, 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 0x000001A171F45FF0, 16 bytes long.
 Data: <x&#241;&#242;q            > 78 F1 F2 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A171F41040, 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 0x000001A171F45F00, 16 bytes long.
 Data: <P&#241;&#242;q            > 50 F1 F2 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A171F45E10, 16 bytes long.
 Data: <(&#241;&#242;q            > 28 F1 F2 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A171F45DC0, 16 bytes long.
 Data: < &#241;&#242;q            > 00 F1 F2 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A171F45E60, 16 bytes long.
 Data: <&#216;&#240;&#242;q            > D8 F0 F2 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A171F45D20, 16 bytes long.
 Data: <&#176;&#240;&#242;q            > B0 F0 F2 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A171F45500, 16 bytes long.
 Data: < &#240;&#242;q            > 88 F0 F2 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A171F40860, 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 0x000001A171F45AA0, 16 bytes long.
 Data: <`&#240;&#242;q            > 60 F0 F2 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A171F2F060, 320 bytes long.
 Data: <&#160;Z&#244;q    ` &#244;q    > A0 5A F4 71 A1 01 00 00 60 08 F4 71 A1 01 00 00 
{274} normal block at 0x000001A171F45CD0, 16 bytes long.
 Data: <0d&#244;q            > 30 64 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A171F45320, 16 bytes long.
 Data: < d&#244;q            > 08 64 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A171F40BC0, 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 0x000001A171F45EB0, 16 bytes long.
 Data: <&#224;c&#244;q            > E0 63 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A171F40EC0, 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 0x000001A171F45C30, 16 bytes long.
 Data: <(c&#244;q            > 28 63 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A171F45BE0, 16 bytes long.
 Data: < c&#244;q            > 00 63 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A171F46180, 16 bytes long.
 Data: <&#216;b&#244;q            > D8 62 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A171F45820, 16 bytes long.
 Data: <&#176;b&#244;q            > B0 62 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A171F454B0, 16 bytes long.
 Data: < b&#244;q            > 88 62 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A171F45FA0, 16 bytes long.
 Data: <`b&#244;q            > 60 62 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A171F45B90, 16 bytes long.
 Data: <PH&#244;q            > 50 48 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A171F44850, 40 bytes long.
 Data: < [&#244;q    &#240;_&#207;s    > 90 5B F4 71 A1 01 00 00 F0 5F CF 73 A1 01 00 00 
{260} normal block at 0x000001A171F45D70, 16 bytes long.
 Data: <@b&#244;q            > 40 62 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A171F45B40, 16 bytes long.
 Data: < b&#244;q            > 18 62 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A171F41220, 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 0x000001A171F45C80, 16 bytes long.
 Data: <&#240;a&#244;q            > F0 61 F4 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A171F461F0, 992 bytes long.
 Data: < \&#244;q      &#244;q    > 80 5C F4 71 A1 01 00 00 20 12 F4 71 A1 01 00 00 
{92} normal block at 0x000001A171F40C20, 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 0x000001A171F3D920, 16 bytes long.
 Data: <&#192;&#191;&#242;q            > C0 BF F2 71 A1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A171F2BFC0, 40 bytes long.
 Data: < &#217;&#243;q      &#244;q    > 20 D9 F3 71 A1 01 00 00 20 0C F4 71 A1 01 00 00 
{69} normal block at 0x000001A171F3D6F0, 16 bytes long.
 Data: < &#234;&#155; &#246;           > 80 EA 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A171F3D100, 16 bytes long.
 Data: <@&#233;&#155; &#246;           > 40 E9 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A171F3D470, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A171F3D380, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A171F3D0B0, 16 bytes long.
 Data: <P   &#246;           > 50 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A171F3DC90, 16 bytes long.
 Data: <0   &#246;           > 30 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A171F3D9C0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A171F3D1F0, 16 bytes long.
 Data: <    &#246;           > 10 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A171F3D060, 16 bytes long.
 Data: <p   &#246;           > 70 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A171F3D2E0, 16 bytes long.
 Data: < &#192;&#150; &#246;           > 18 C0 96 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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