Task 38613121

Name CDK2_A14_A02_r0_4-QUICO_ATM_OpenFF_CDK2-4-6-RND1855_0
Workunit 31565653
Created 16 Apr 2026, 16:12:31 UTC
Sent 16 Apr 2026, 16:12:32 UTC
Report deadline 21 Apr 2026, 16:12:32 UTC
Received 17 Apr 2026, 2:48:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 7 hours 6 min 30 sec
CPU time 7 hours 6 min 30 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 837.82 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>
21:42:56 (9396): wrapper (7.9.26016): starting
21:42:56 (9396): 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
21:42:58 (9396): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:42:58 (9396): 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\2\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\2\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
04:45:11 (9396): C:/Windows/system32/cmd.exe exited; CPU time 25590.109375
04:45:11 (9396): 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: 369464729 bytes.
Dumping objects ->
{3835679} normal block at 0x000002097F09CC00, 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 0x000002097F09CAB0, 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 0x000002097D3B4AD0, 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 0x000002097D3B4B40, 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 0x000002097D3B4A60, 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 0x000002097F0EACC0, 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 0x000002097D3AB9E0, 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 0x000002097D3ADC90, 8 bytes long.
 Data: <  7}	   > 00 00 37 7D 09 02 00 00 
{3834756} normal block at 0x000002097D3AB490, 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 0x000002097D3AD6F0, 8 bytes long.
 Data: < 4  	   > 90 34 14 7F 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002097D3A0C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002097D3A1C90, 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 0x000002097D3B5B40, 16 bytes long.
 Data: <he;}	           > 68 65 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002097D3B5370, 16 bytes long.
 Data: <@e;}	           > 40 65 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002097D3B0D30, 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 0x000002097D3B5780, 16 bytes long.
 Data: < e;}	           > 18 65 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002097D3B5C80, 16 bytes long.
 Data: <&#240;d;}	           > F0 64 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002097D3B5460, 16 bytes long.
 Data: <&#200;d;}	           > C8 64 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002097D3B5AF0, 16 bytes long.
 Data: <&#160;d;}	           > A0 64 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002097D3B46E0, 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 0x000002097D3B5AA0, 16 bytes long.
 Data: < &#249;9}	           > 08 F9 39 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002097D3B0F10, 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 0x000002097D3B5640, 16 bytes long.
 Data: <&#224;&#248;9}	           > E0 F8 39 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002097D3B6040, 16 bytes long.
 Data: <&#184;&#248;9}	           > B8 F8 39 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002097D3B55F0, 16 bytes long.
 Data: < &#248;9}	           > 90 F8 39 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002097D3B56E0, 16 bytes long.
 Data: <h&#248;9}	           > 68 F8 39 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002097D3B5A50, 16 bytes long.
 Data: <@&#248;9}	           > 40 F8 39 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002097D3B5FF0, 16 bytes long.
 Data: < &#248;9}	           > 18 F8 39 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002097D3B0B50, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000002097D3B5A00, 16 bytes long.
 Data: <&#240;&#247;9}	           > F0 F7 39 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002097D39F7F0, 320 bytes long.
 Data: < Z;}	   P ;}	   > 00 5A 3B 7D 09 02 00 00 50 0B 3B 7D 09 02 00 00 
{274} normal block at 0x000002097D3B5320, 16 bytes long.
 Data: < d;}	           > 80 64 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002097D3B5BE0, 16 bytes long.
 Data: <Xd;}	           > 58 64 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002097D3B0C70, 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 0x000002097D3B5960, 16 bytes long.
 Data: <0d;}	           > 30 64 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002097D3B0A30, 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 0x000002097D3B5C30, 16 bytes long.
 Data: <xc;}	           > 78 63 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002097D3B5410, 16 bytes long.
 Data: <Pc;}	           > 50 63 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002097D3B59B0, 16 bytes long.
 Data: <(c;}	           > 28 63 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002097D3B54B0, 16 bytes long.
 Data: < c;}	           > 00 63 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002097D3B5910, 16 bytes long.
 Data: <&#216;b;}	           > D8 62 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002097D3B5B90, 16 bytes long.
 Data: <&#176;b;}	           > B0 62 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002097D3B55A0, 16 bytes long.
 Data: < L;}	           > 20 4C 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002097D3B4C20, 40 bytes long.
 Data: <&#160;U;}	   &#192;&#172;  	   > A0 55 3B 7D 09 02 00 00 C0 AC 0E 7F 09 02 00 00 
{260} normal block at 0x000002097D3B5550, 16 bytes long.
 Data: < b;}	           > 90 62 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002097D3B5690, 16 bytes long.
 Data: <hb;}	           > 68 62 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002097D3B0DF0, 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 0x000002097D3B5FA0, 16 bytes long.
 Data: <@b;}	           > 40 62 3B 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002097D3B6240, 992 bytes long.
 Data: <&#160;_;}	   &#240; ;}	   > A0 5F 3B 7D 09 02 00 00 F0 0D 3B 7D 09 02 00 00 
{92} normal block at 0x000002097D3B1150, 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 0x000002097D3AD1A0, 16 bytes long.
 Data: <&#176;&#220;9}	           > B0 DC 39 7D 09 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002097D39DCB0, 40 bytes long.
 Data: <&#160;&#209;:}	   P ;}	   > A0 D1 3A 7D 09 02 00 00 50 11 3B 7D 09 02 00 00 
{69} normal block at 0x000002097D3AD100, 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 0x000002097D3AD060, 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 0x000002097D3AD560, 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 0x000002097D3ADBA0, 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 0x000002097D3ADD80, 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 0x000002097D3AD4C0, 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 0x000002097D3ADAB0, 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 0x000002097D3ADB50, 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 0x000002097D3AD010, 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 0x000002097D3ADBF0, 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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