Task 38624917

Name cdk8_A16_A14_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND5592_0
Workunit 31575250
Created 23 Apr 2026, 8:46:14 UTC
Sent 23 Apr 2026, 8:46:30 UTC
Report deadline 28 Apr 2026, 8:46:30 UTC
Received 23 Apr 2026, 19:00:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651352
Run time 3 hours 26 min 26 sec
CPU time 3 hours 10 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 86,025.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 971.74 MB
Peak swap size 13.51 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:33:50 (26776): wrapper (7.9.26016): starting
17:33:50 (26776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A14_0.pdb
QB_A16_A14_0.xml
QB_A16_A14.inpcrd
QB_A16_A14_input.yaml
QB_A16_A14.pdb
QB_A16_A14.prmtop
QB_A16_A14_sys.xml
run.bat
run.sh
17:33:51 (26776): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:33:51 (26776): 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
20:59:46 (26776): C:/Windows/system32/cmd.exe exited; CPU time 11413.250000
20:59:46 (26776): 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: 177319981 bytes.
Dumping objects ->
{3835220} normal block at 0x000001DE04F58C10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001DE04F58CF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001DE04F58EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x000001DE04F59690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000001DE04F594D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x000001DE06CD8450, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835134} normal block at 0x000001DE06CEE2C0, 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) : {3835131} normal block at 0x000001DE04F2DE00, 8 bytes long.
 Data: <  Y &#222;   > 00 00 59 05 DE 01 00 00 
{3834533} normal block at 0x000001DE06CEF130, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001DE04F2D900, 8 bytes long.
 Data: < &#235;  &#222;   > 20 EB 00 05 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DE04F20B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DE04F21920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001DE04F35B90, 16 bytes long.
 Data: <Xf&#243; &#222;           > 58 66 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE04F35B40, 16 bytes long.
 Data: <0f&#243; &#222;           > 30 66 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DE04F31200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001DE04F35410, 16 bytes long.
 Data: < f&#243; &#222;           > 08 66 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DE04F35AF0, 16 bytes long.
 Data: <&#224;e&#243; &#222;           > E0 65 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DE04F35AA0, 16 bytes long.
 Data: <&#184;e&#243; &#222;           > B8 65 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE04F353C0, 16 bytes long.
 Data: < e&#243; &#222;           > 90 65 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DE04F30210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001DE04F36130, 16 bytes long.
 Data: <&#216; &#242; &#222;           > D8 07 F2 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE04F313E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001DE04F355F0, 16 bytes long.
 Data: <&#176; &#242; &#222;           > B0 07 F2 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE04F360E0, 16 bytes long.
 Data: <  &#242; &#222;           > 88 07 F2 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE04F35370, 16 bytes long.
 Data: <` &#242; &#222;           > 60 07 F2 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DE04F354B0, 16 bytes long.
 Data: <8 &#242; &#222;           > 38 07 F2 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DE04F36090, 16 bytes long.
 Data: <  &#242; &#222;           > 10 07 F2 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE04F35FF0, 16 bytes long.
 Data: <&#232; &#242; &#222;           > E8 06 F2 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DE04F316E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001DE04F35FA0, 16 bytes long.
 Data: <&#192; &#242; &#222;           > C0 06 F2 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DE04F206C0, 320 bytes long.
 Data: <&#160;_&#243; &#222;   &#224; &#243; &#222;   > A0 5F F3 04 DE 01 00 00 E0 16 F3 04 DE 01 00 00 
{273} normal block at 0x000001DE04F35F00, 16 bytes long.
 Data: <pe&#243; &#222;           > 70 65 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE04F35960, 16 bytes long.
 Data: <He&#243; &#222;           > 48 65 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DE04F31620, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001DE04F35A50, 16 bytes long.
 Data: < e&#243; &#222;           > 20 65 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE04F31020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001DE04F35EB0, 16 bytes long.
 Data: <hd&#243; &#222;           > 68 64 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE04F35730, 16 bytes long.
 Data: <@d&#243; &#222;           > 40 64 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DE04F36180, 16 bytes long.
 Data: < d&#243; &#222;           > 18 64 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DE04F35C30, 16 bytes long.
 Data: <&#240;c&#243; &#222;           > F0 63 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE04F35820, 16 bytes long.
 Data: <&#200;c&#243; &#222;           > C8 63 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DE04F35BE0, 16 bytes long.
 Data: <&#160;c&#243; &#222;           > A0 63 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE04F35C80, 16 bytes long.
 Data: < 	&#243; &#222;           > 10 09 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DE04F30910, 40 bytes long.
 Data: < \&#243; &#222;   P&#132;&#205; &#222;   > 80 5C F3 04 DE 01 00 00 50 84 CD 06 DE 01 00 00 
{259} normal block at 0x000001DE04F35910, 16 bytes long.
 Data: < c&#243; &#222;           > 80 63 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DE04F36040, 16 bytes long.
 Data: <Xc&#243; &#222;           > 58 63 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DE04F30CC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001DE04F36220, 16 bytes long.
 Data: <0c&#243; &#222;           > 30 63 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DE04F36330, 992 bytes long.
 Data: < b&#243; &#222;   &#192; &#243; &#222;   > 20 62 F3 04 DE 01 00 00 C0 0C F3 04 DE 01 00 00 
{91} normal block at 0x000001DE04F311A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001DE04F2DA90, 16 bytes long.
 Data: <  &#243; &#222;           > 80 02 F3 04 DE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001DE04F30280, 40 bytes long.
 Data: < &#218;&#242; &#222;   &#160; &#243; &#222;   > 90 DA F2 04 DE 01 00 00 A0 11 F3 04 DE 01 00 00 
{68} normal block at 0x000001DE04F2DB30, 16 bytes long.
 Data: < &#234; &#206;&#247;           > 80 EA 04 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DE04F2D6D0, 16 bytes long.
 Data: <@&#233; &#206;&#247;           > 40 E9 04 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DE04F2DBD0, 16 bytes long.
 Data: <&#248;W &#206;&#247;           > F8 57 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DE04F2D7C0, 16 bytes long.
 Data: <&#216;W &#206;&#247;           > D8 57 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DE04F2D680, 16 bytes long.
 Data: <P  &#206;&#247;           > 50 04 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DE04F2D4F0, 16 bytes long.
 Data: <0  &#206;&#247;           > 30 04 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DE04F2DDB0, 16 bytes long.
 Data: <&#224;  &#206;&#247;           > E0 02 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DE04F2D5E0, 16 bytes long.
 Data: <   &#206;&#247;           > 10 04 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DE04F2DF90, 16 bytes long.
 Data: <p  &#206;&#247;           > 70 04 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DE04F2D180, 16 bytes long.
 Data: < &#192;&#255;&#205;&#247;           > 18 C0 FF CD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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