Task 38641400

Name cdk8_A10_A17_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND9063_1
Workunit 31582633
Created 2 May 2026, 15:18:50 UTC
Sent 2 May 2026, 15:18:55 UTC
Report deadline 7 May 2026, 15:18:55 UTC
Received 3 May 2026, 0:01:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 3 hours 59 min 8 sec
CPU time 3 hours 59 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 979.18 MB
Peak swap size 10.38 GB
Peak disk usage 4.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:04:52 (11744): wrapper (7.9.26016): starting
16:04:52 (11744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A17_0.pdb
QB_A10_A17_0.xml
QB_A10_A17.inpcrd
QB_A10_A17_input.yaml
QB_A10_A17.pdb
QB_A10_A17.prmtop
QB_A10_A17_sys.xml
run.bat
run.sh
16:04:53 (11744): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:04:53 (11744): 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
20:00:32 (11744): C:/Windows/system32/cmd.exe exited; CPU time 14348.515625
20:00:32 (11744): 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: 318436481 bytes.
Dumping objects ->
{3835547} normal block at 0x000001B60F844B00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001B60F844A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001B60F844A20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x000001B60F844E80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001B60F8449B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x000001B6115BD760, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001B61161F400, 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) : {3835458} normal block at 0x000001B60F83E1D0, 8 bytes long.
 Data: <  | &#182;   > 00 00 7C 0F B6 01 00 00 
{3834685} normal block at 0x000001B61161EB10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001B60F83DCD0, 8 bytes long.
 Data: < 5Y &#182;   > 80 35 59 11 B6 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B60F832470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B60F82CC00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001B60F846420, 16 bytes long.
 Data: <&#168;h&#132; &#182;           > A8 68 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B60F845CA0, 16 bytes long.
 Data: < h&#132; &#182;           > 80 68 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B60F83F8D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001B60F846290, 16 bytes long.
 Data: <Xh&#132; &#182;           > 58 68 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B60F845AC0, 16 bytes long.
 Data: <0h&#132; &#182;           > 30 68 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B60F846330, 16 bytes long.
 Data: < h&#132; &#182;           > 08 68 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B60F845A70, 16 bytes long.
 Data: <&#224;g&#132; &#182;           > E0 67 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B60F844C50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001B60F8463D0, 16 bytes long.
 Data: <H &#131; &#182;           > 48 0A 83 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B60F83F630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001B60F8464C0, 16 bytes long.
 Data: <  &#131; &#182;           > 20 0A 83 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B60F8455C0, 16 bytes long.
 Data: <&#248;	&#131; &#182;           > F8 09 83 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B60F845A20, 16 bytes long.
 Data: <&#208;	&#131; &#182;           > D0 09 83 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B60F845C50, 16 bytes long.
 Data: <&#168;	&#131; &#182;           > A8 09 83 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B60F8459D0, 16 bytes long.
 Data: < 	&#131; &#182;           > 80 09 83 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B60F845930, 16 bytes long.
 Data: <X	&#131; &#182;           > 58 09 83 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B60F83FC90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001B60F8461A0, 16 bytes long.
 Data: <0	&#131; &#182;           > 30 09 83 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B60F830930, 320 bytes long.
 Data: <&#160;a&#132; &#182;    &#252;&#131; &#182;   > A0 61 84 0F B6 01 00 00 90 FC 83 0F B6 01 00 00 
{277} normal block at 0x000001B60F8458E0, 16 bytes long.
 Data: <&#192;g&#132; &#182;           > C0 67 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B60F845D40, 16 bytes long.
 Data: < g&#132; &#182;           > 98 67 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B60F8403B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001B60F8457F0, 16 bytes long.
 Data: <pg&#132; &#182;           > 70 67 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B60F840050, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001B60F846010, 16 bytes long.
 Data: <&#184;f&#132; &#182;           > B8 66 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B60F845C00, 16 bytes long.
 Data: < f&#132; &#182;           > 90 66 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B60F845B10, 16 bytes long.
 Data: <hf&#132; &#182;           > 68 66 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B60F845700, 16 bytes long.
 Data: <@f&#132; &#182;           > 40 66 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B60F845DE0, 16 bytes long.
 Data: < f&#132; &#182;           > 18 66 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B60F845890, 16 bytes long.
 Data: <&#240;e&#132; &#182;           > F0 65 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B60F846470, 16 bytes long.
 Data: <&#224;K&#132; &#182;           > E0 4B 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B60F844BE0, 40 bytes long.
 Data: <pd&#132; &#182;   `&#215;[ &#182;   > 70 64 84 0F B6 01 00 00 60 D7 5B 11 B6 01 00 00 
{263} normal block at 0x000001B60F845F20, 16 bytes long.
 Data: <&#208;e&#132; &#182;           > D0 65 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B60F845840, 16 bytes long.
 Data: <&#168;e&#132; &#182;           > A8 65 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B60F840230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001B60F845980, 16 bytes long.
 Data: < e&#132; &#182;           > 80 65 84 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B60F846580, 992 bytes long.
 Data: < Y&#132; &#182;   0 &#132; &#182;   > 80 59 84 0F B6 01 00 00 30 02 84 0F B6 01 00 00 
{95} normal block at 0x000001B60F83FBD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001B60F83D960, 16 bytes long.
 Data: <@&#217;&#130; &#182;           > 40 D9 82 0F B6 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B60F82D940, 40 bytes long.
 Data: <`&#217;&#131; &#182;   &#208;&#251;&#131; &#182;   > 60 D9 83 0F B6 01 00 00 D0 FB 83 0F B6 01 00 00 
{72} normal block at 0x000001B60F83E090, 16 bytes long.
 Data: < &#234;9V&#246;           > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B60F83DA50, 16 bytes long.
 Data: <@&#233;9V&#246;           > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B60F83DD70, 16 bytes long.
 Data: <&#248;W6V&#246;           > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B60F83D500, 16 bytes long.
 Data: <&#216;W6V&#246;           > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B60F83DBE0, 16 bytes long.
 Data: <P 6V&#246;           > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B60F83D640, 16 bytes long.
 Data: <0 6V&#246;           > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B60F83D730, 16 bytes long.
 Data: <&#224; 6V&#246;           > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B60F83DAF0, 16 bytes long.
 Data: <  6V&#246;           > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B60F83D4B0, 16 bytes long.
 Data: <p 6V&#246;           > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B60F83DA00, 16 bytes long.
 Data: < &#192;4V&#246;           > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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