Task 38625129

Name cdk8_A31_A25_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND1202_1
Workunit 31575389
Created 23 Apr 2026, 9:21:52 UTC
Sent 23 Apr 2026, 9:21:58 UTC
Report deadline 28 Apr 2026, 9:21:58 UTC
Received 24 Apr 2026, 6:01:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 9 hours 39 min 43 sec
CPU time 9 hours 6 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 949.66 MB
Peak swap size 8.79 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:21:58 (27676): wrapper (7.9.26016): starting
22:21:58 (27676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A25_0.pdb
QB_A31_A25_0.xml
QB_A31_A25.inpcrd
QB_A31_A25_input.yaml
QB_A31_A25.pdb
QB_A31_A25.prmtop
QB_A31_A25_sys.xml
run.bat
run.sh
22:22:00 (27676): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:22:00 (27676): 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\1\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\1\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
08:00:42 (27676): C:/Windows/system32/cmd.exe exited; CPU time 32803.453125
08:00:42 (27676): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 626688131 bytes.
Dumping objects ->
{3835342} normal block at 0x000001769B6A82B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x000001769B6A8DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001769B6A9120, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x000001769B6A88D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x00000176998449A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x000001769B6B8F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001769B6CC760, 100 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) : {3835253} normal block at 0x000001769983DA80, 8 bytes long.
 Data: <  &#213; v   > 00 00 D5 99 76 01 00 00 
{3834590} normal block at 0x000001769B6CD700, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001769983D760, 8 bytes long.
 Data: <P&#215;&#130; v   > 50 D7 82 99 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000017699831680, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017699832650, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000017699845AC0, 16 bytes long.
 Data: <&#184;g&#132; v           > B8 67 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017699846380, 16 bytes long.
 Data: < g&#132; v           > 90 67 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017699840B20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000176998461F0, 16 bytes long.
 Data: <hg&#132; v           > 68 67 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000176998455C0, 16 bytes long.
 Data: <@g&#132; v           > 40 67 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017699846150, 16 bytes long.
 Data: < g&#132; v           > 18 67 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017699845F70, 16 bytes long.
 Data: <&#240;f&#132; v           > F0 66 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017699844A10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000017699845520, 16 bytes long.
 Data: <  &#131; v           > 88 07 83 99 76 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017699841000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000017699845CF0, 16 bytes long.
 Data: <` &#131; v           > 60 07 83 99 76 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017699845D40, 16 bytes long.
 Data: <8 &#131; v           > 38 07 83 99 76 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017699845E80, 16 bytes long.
 Data: <  &#131; v           > 10 07 83 99 76 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017699846290, 16 bytes long.
 Data: <&#232; &#131; v           > E8 06 83 99 76 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017699845980, 16 bytes long.
 Data: <&#192; &#131; v           > C0 06 83 99 76 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000176998459D0, 16 bytes long.
 Data: <  &#131; v           > 98 06 83 99 76 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017699841840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000017699845CA0, 16 bytes long.
 Data: <p &#131; v           > 70 06 83 99 76 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017699830670, 320 bytes long.
 Data: <&#160;\&#132; v   @ &#132; v   > A0 5C 84 99 76 01 00 00 40 18 84 99 76 01 00 00 
{272} normal block at 0x0000017699845C50, 16 bytes long.
 Data: <&#208;f&#132; v           > D0 66 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000176998461A0, 16 bytes long.
 Data: <&#168;f&#132; v           > A8 66 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017699840CA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000017699845C00, 16 bytes long.
 Data: < f&#132; v           > 80 66 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000176998411E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000017699846100, 16 bytes long.
 Data: <&#200;e&#132; v           > C8 65 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000176998458E0, 16 bytes long.
 Data: <&#160;e&#132; v           > A0 65 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017699845840, 16 bytes long.
 Data: <xe&#132; v           > 78 65 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017699845BB0, 16 bytes long.
 Data: <Pe&#132; v           > 50 65 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017699845B60, 16 bytes long.
 Data: <(e&#132; v           > 28 65 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017699845570, 16 bytes long.
 Data: < e&#132; v           > 00 65 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017699845890, 16 bytes long.
 Data: < J&#132; v           > 80 4A 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017699844A80, 40 bytes long.
 Data: < X&#132; v     k&#155;v   > 90 58 84 99 76 01 00 00 00 8F 6B 9B 76 01 00 00 
{258} normal block at 0x00000176998462E0, 16 bytes long.
 Data: <&#224;d&#132; v           > E0 64 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017699845A70, 16 bytes long.
 Data: <&#184;d&#132; v           > B8 64 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000176998417E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000176998456B0, 16 bytes long.
 Data: < d&#132; v           > 90 64 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017699846490, 992 bytes long.
 Data: <&#176;V&#132; v   &#224; &#132; v   > B0 56 84 99 76 01 00 00 E0 17 84 99 76 01 00 00 
{90} normal block at 0x00000176998418A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001769983D2B0, 16 bytes long.
 Data: < M&#132; v           > 20 4D 84 99 76 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000017699844D20, 40 bytes long.
 Data: <&#176;&#210;&#131; v   &#160; &#132; v   > B0 D2 83 99 76 01 00 00 A0 18 84 99 76 01 00 00 
{67} normal block at 0x000001769983DA30, 16 bytes long.
 Data: < &#234;&#254; &#246;           > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001769983D580, 16 bytes long.
 Data: <@&#233;&#254; &#246;           > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001769983D3F0, 16 bytes long.
 Data: <&#248;W&#251; &#246;           > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001769983D6C0, 16 bytes long.
 Data: <&#216;W&#251; &#246;           > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001769983DB70, 16 bytes long.
 Data: <P &#251; &#246;           > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001769983D4E0, 16 bytes long.
 Data: <0 &#251; &#246;           > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001769983D9E0, 16 bytes long.
 Data: <&#224; &#251; &#246;           > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001769983D120, 16 bytes long.
 Data: <  &#251; &#246;           > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001769983D210, 16 bytes long.
 Data: <p &#251; &#246;           > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001769983D850, 16 bytes long.
 Data: < &#192;&#249; &#246;           > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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