Task 38625048

Name cdk8_A31_A17_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND9210_0
Workunit 31575365
Created 23 Apr 2026, 9:00:21 UTC
Sent 23 Apr 2026, 9:00:22 UTC
Report deadline 28 Apr 2026, 9:00:22 UTC
Received 23 Apr 2026, 12:51:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 3 hours 50 min 39 sec
CPU time 3 hours 49 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.00 GB
Peak swap size 25.51 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:00:59 (150832): wrapper (7.9.26016): starting
04:00:59 (150832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A17_0.pdb
QB_A31_A17_0.xml
QB_A31_A17.inpcrd
QB_A31_A17_input.yaml
QB_A31_A17.pdb
QB_A31_A17.prmtop
QB_A31_A17_sys.xml
run.bat
run.sh
04:01:00 (150832): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:01:00 (150832): 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
07:51:03 (150832): C:/Windows/system32/cmd.exe exited; CPU time 13753.890625
07:51:03 (150832): 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: 202542353 bytes.
Dumping objects ->
{3835319} normal block at 0x00000226488377E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000022648837A80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000022648837D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x0000022648837540, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000226488374D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x0000022648873140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x00000226487FE510, 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) : {3835230} normal block at 0x000002264682D610, 8 bytes long.
 Data: <  yF&   > 00 00 79 46 26 02 00 00 
{3834578} normal block at 0x00000226487FE880, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002264682D2F0, 8 bytes long.
 Data: <&#160;H&#135;H&   > A0 48 87 48 26 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022646820890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022646822800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000022646836280, 16 bytes long.
 Data: <  &#131;F&           > 98 07 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022646835DD0, 16 bytes long.
 Data: <p &#131;F&           > 70 07 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022646831510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000226468365A0, 16 bytes long.
 Data: <H &#131;F&           > 48 07 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022646836AF0, 16 bytes long.
 Data: <  &#131;F&           > 20 07 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022646836690, 16 bytes long.
 Data: <&#248; &#131;F&           > F8 06 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022646836640, 16 bytes long.
 Data: <&#208; &#131;F&           > D0 06 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022646834410, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000022646836500, 16 bytes long.
 Data: <&#168;	&#131;F&           > A8 09 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022646831930, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000226468366E0, 16 bytes long.
 Data: < 	&#131;F&           > 80 09 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022646836230, 16 bytes long.
 Data: <X	&#131;F&           > 58 09 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000226468362D0, 16 bytes long.
 Data: <0	&#131;F&           > 30 09 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022646836730, 16 bytes long.
 Data: < 	&#131;F&           > 08 09 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022646836780, 16 bytes long.
 Data: <&#224; &#131;F&           > E0 08 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022646836820, 16 bytes long.
 Data: <&#184; &#131;F&           > B8 08 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000226468316F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000022646836050, 16 bytes long.
 Data: <  &#131;F&           > 90 08 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022646830890, 320 bytes long.
 Data: <P`&#131;F&   &#240; &#131;F&   > 50 60 83 46 26 02 00 00 F0 16 83 46 26 02 00 00 
{276} normal block at 0x00000226468361E0, 16 bytes long.
 Data: <&#176; &#131;F&           > B0 06 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022646835EC0, 16 bytes long.
 Data: <  &#131;F&           > 88 06 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022646830EB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000022646836C30, 16 bytes long.
 Data: <` &#131;F&           > 60 06 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022646830CD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000022646836BE0, 16 bytes long.
 Data: <&#168; &#131;F&           > A8 05 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022646836550, 16 bytes long.
 Data: <  &#131;F&           > 80 05 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022646836320, 16 bytes long.
 Data: <X &#131;F&           > 58 05 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022646835D30, 16 bytes long.
 Data: <0 &#131;F&           > 30 05 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022646836910, 16 bytes long.
 Data: <  &#131;F&           > 08 05 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000226468364B0, 16 bytes long.
 Data: <&#224; &#131;F&           > E0 04 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022646836870, 16 bytes long.
 Data: <&#240;D&#131;F&           > F0 44 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000226468344F0, 40 bytes long.
 Data: <ph&#131;F&   @1&#135;H&   > 70 68 83 46 26 02 00 00 40 31 87 48 26 02 00 00 
{262} normal block at 0x0000022646835E20, 16 bytes long.
 Data: <&#192; &#131;F&           > C0 04 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022646835D80, 16 bytes long.
 Data: <  &#131;F&           > 98 04 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022646830C10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000226468368C0, 16 bytes long.
 Data: <p &#131;F&           > 70 04 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022646830470, 992 bytes long.
 Data: <&#192;h&#131;F&     &#131;F&   > C0 68 83 46 26 02 00 00 10 0C 83 46 26 02 00 00 
{94} normal block at 0x00000226468314B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002264682DB60, 16 bytes long.
 Data: <PB&#131;F&           > 50 42 83 46 26 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022646834250, 40 bytes long.
 Data: <`&#219;&#130;F&   &#176; &#131;F&   > 60 DB 82 46 26 02 00 00 B0 14 83 46 26 02 00 00 
{71} normal block at 0x000002264682D6B0, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002264682D1B0, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002264682D980, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002264682E060, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002264682D840, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002264682DED0, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002264682DB10, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002264682D110, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002264682DA20, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002264682D250, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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