Task 38627116

Name cdk8_A24_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND9483_1
Workunit 31576148
Created 24 Apr 2026, 10:57:08 UTC
Sent 24 Apr 2026, 10:57:16 UTC
Report deadline 29 Apr 2026, 10:57:16 UTC
Received 24 Apr 2026, 16:36:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652229
Run time 4 hours 4 min 8 sec
CPU time 4 hours 4 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 59,039.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.02 GB
Peak swap size 10.48 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:46:05 (10908): wrapper (7.9.26016): starting
14:46:05 (10908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A05_0.pdb
QB_A24_A05_0.xml
QB_A24_A05.inpcrd
QB_A24_A05_input.yaml
QB_A24_A05.pdb
QB_A24_A05.prmtop
QB_A24_A05_sys.xml
run.bat
run.sh
14:46:06 (10908): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:46:06 (10908): 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
18:36:21 (10908): C:/Windows/system32/cmd.exe exited; CPU time 14648.812500
18:36:21 (10908): 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: 171871075 bytes.
Dumping objects ->
{3835456} normal block at 0x000001D132C6C480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001D132C14EE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x000001D132C14E70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835423} normal block at 0x000001D132C14D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835412} normal block at 0x000001D132C14D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835381} normal block at 0x000001D13492B720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835370} normal block at 0x000001D13493E260, 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) : {3835367} normal block at 0x000001D132C0DD40, 8 bytes long.
 Data: <  &#187;2&#209;   > 00 00 BB 32 D1 01 00 00 
{3834649} normal block at 0x000001D13493EE10, 102 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 0x000001D132C0D520, 8 bytes long.
 Data: < Y&#155;4&#209;   > 10 59 9B 34 D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D132C00C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D132C02780, 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 0x000001D132C15CA0, 16 bytes long.
 Data: <&#184;g&#193;2&#209;           > B8 67 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D132C15570, 16 bytes long.
 Data: < g&#193;2&#209;           > 90 67 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D132C10A00, 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 0x000001D132C15AC0, 16 bytes long.
 Data: <hg&#193;2&#209;           > 68 67 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D132C159D0, 16 bytes long.
 Data: <@g&#193;2&#209;           > 40 67 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D132C160B0, 16 bytes long.
 Data: < g&#193;2&#209;           > 18 67 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D132C15E80, 16 bytes long.
 Data: <&#240;f&#193;2&#209;           > F0 66 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D132C14B60, 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 0x000001D132C15A20, 16 bytes long.
 Data: <&#232; &#193;2&#209;           > E8 08 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D132C116C0, 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 0x000001D132C16240, 16 bytes long.
 Data: <&#192; &#193;2&#209;           > C0 08 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D132C15E30, 16 bytes long.
 Data: <  &#193;2&#209;           > 98 08 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D132C15520, 16 bytes long.
 Data: <p &#193;2&#209;           > 70 08 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D132C15D90, 16 bytes long.
 Data: <H &#193;2&#209;           > 48 08 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D132C15FC0, 16 bytes long.
 Data: <  &#193;2&#209;           > 20 08 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D132C15700, 16 bytes long.
 Data: <&#248; &#193;2&#209;           > F8 07 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D132C10E80, 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 0x000001D132C15D40, 16 bytes long.
 Data: <&#208; &#193;2&#209;           > D0 07 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D132C107D0, 320 bytes long.
 Data: <@]&#193;2&#209;     &#193;2&#209;   > 40 5D C1 32 D1 01 00 00 80 0E C1 32 D1 01 00 00 
{274} normal block at 0x000001D132C15A70, 16 bytes long.
 Data: <&#208;f&#193;2&#209;           > D0 66 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D132C154D0, 16 bytes long.
 Data: <&#168;f&#193;2&#209;           > A8 66 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D132C11420, 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 0x000001D132C16420, 16 bytes long.
 Data: < f&#193;2&#209;           > 80 66 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D132C10B80, 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 0x000001D132C161F0, 16 bytes long.
 Data: <&#200;e&#193;2&#209;           > C8 65 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D132C15980, 16 bytes long.
 Data: <&#160;e&#193;2&#209;           > A0 65 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D132C15F70, 16 bytes long.
 Data: <xe&#193;2&#209;           > 78 65 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D132C16330, 16 bytes long.
 Data: <Pe&#193;2&#209;           > 50 65 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D132C15930, 16 bytes long.
 Data: <(e&#193;2&#209;           > 28 65 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D132C163D0, 16 bytes long.
 Data: < e&#193;2&#209;           > 00 65 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D132C15840, 16 bytes long.
 Data: <0I&#193;2&#209;           > 30 49 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D132C14930, 40 bytes long.
 Data: <@X&#193;2&#209;    &#183;&#146;4&#209;   > 40 58 C1 32 D1 01 00 00 20 B7 92 34 D1 01 00 00 
{260} normal block at 0x000001D132C16380, 16 bytes long.
 Data: <&#224;d&#193;2&#209;           > E0 64 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D132C15B10, 16 bytes long.
 Data: <&#184;d&#193;2&#209;           > B8 64 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D132C109A0, 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 0x000001D132C15BB0, 16 bytes long.
 Data: < d&#193;2&#209;           > 90 64 C1 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D132C16490, 992 bytes long.
 Data: <&#176;[&#193;2&#209;   &#160;	&#193;2&#209;   > B0 5B C1 32 D1 01 00 00 A0 09 C1 32 D1 01 00 00 
{92} normal block at 0x000001D132C111E0, 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 0x000001D132C0DCA0, 16 bytes long.
 Data: <&#224;&#227;&#191;2&#209;           > E0 E3 BF 32 D1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D132BFE3E0, 40 bytes long.
 Data: <&#160;&#220;&#192;2&#209;   &#224; &#193;2&#209;   > A0 DC C0 32 D1 01 00 00 E0 11 C1 32 D1 01 00 00 
{69} normal block at 0x000001D132C0DC50, 16 bytes long.
 Data: < &#234;l&#238;&#246;           > 80 EA 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D132C0D1B0, 16 bytes long.
 Data: <@&#233;l&#238;&#246;           > 40 E9 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D132C0D930, 16 bytes long.
 Data: <&#248;Wi&#238;&#246;           > F8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D132C0DF70, 16 bytes long.
 Data: <&#216;Wi&#238;&#246;           > D8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D132C0D3E0, 16 bytes long.
 Data: <P i&#238;&#246;           > 50 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D132C0D4D0, 16 bytes long.
 Data: <0 i&#238;&#246;           > 30 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D132C0D070, 16 bytes long.
 Data: <&#224; i&#238;&#246;           > E0 02 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D132C0DFC0, 16 bytes long.
 Data: <  i&#238;&#246;           > 10 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D132C0D250, 16 bytes long.
 Data: <p i&#238;&#246;           > 70 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D132C0D0C0, 16 bytes long.
 Data: < &#192;g&#238;&#246;           > 18 C0 67 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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