Task 38625913

Name cdk8_A02_A01_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND2805_0
Workunit 31576042
Created 24 Apr 2026, 4:55:11 UTC
Sent 24 Apr 2026, 4:55:15 UTC
Report deadline 29 Apr 2026, 4:55:15 UTC
Received 24 Apr 2026, 13:15:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 6 hours 9 min 25 sec
CPU time 5 hours 14 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1,007.94 MB
Peak swap size 7.65 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:06:46 (6572): wrapper (7.9.26016): starting
00:06:46 (6572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A01_0.pdb
QB_A02_A01_0.xml
QB_A02_A01.inpcrd
QB_A02_A01_input.yaml
QB_A02_A01.pdb
QB_A02_A01.prmtop
QB_A02_A01_sys.xml
run.bat
run.sh
00:06:49 (6572): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:06:49 (6572): 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
06:15:16 (6572): C:/Windows/system32/cmd.exe exited; CPU time 18887.187500
06:15:16 (6572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 326733851 bytes.
Dumping objects ->
{3835649} normal block at 0x000002B239394070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x000002B2377E5030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x000002B2377E4C40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x000002B2377E4D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x000002B2377E4B60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x000002B23933A4D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x000002B237809E30, 155 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) : {3835560} normal block at 0x000002B2377DDA20, 8 bytes long.
 Data: <  &#173;7&#178;   > 00 00 AD 37 B2 02 00 00 
{3834734} normal block at 0x000002B237809650, 155 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 0x000002B2377DD6B0, 8 bytes long.
 Data: < &#217;|7&#178;   > 20 D9 7C 37 B2 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002B2377D0BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B2377D28C0, 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 0x000002B2377E66D0, 16 bytes long.
 Data: <&#168;k~7&#178;           > A8 6B 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B2377E6720, 16 bytes long.
 Data: < k~7&#178;           > 80 6B 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B2377E02F0, 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 0x000002B2377E6540, 16 bytes long.
 Data: <Xk~7&#178;           > 58 6B 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B2377E5AF0, 16 bytes long.
 Data: <0k~7&#178;           > 30 6B 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B2377E63B0, 16 bytes long.
 Data: < k~7&#178;           > 08 6B 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B2377E6220, 16 bytes long.
 Data: <&#224;j~7&#178;           > E0 6A 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B2377E4F50, 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 0x000002B2377E62C0, 16 bytes long.
 Data: < &#244;|7&#178;           > 88 F4 7C 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B2377E01D0, 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 0x000002B2377E5FF0, 16 bytes long.
 Data: <`&#244;|7&#178;           > 60 F4 7C 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B2377E6310, 16 bytes long.
 Data: <8&#244;|7&#178;           > 38 F4 7C 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B2377E6360, 16 bytes long.
 Data: < &#244;|7&#178;           > 10 F4 7C 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B2377E6630, 16 bytes long.
 Data: <&#232;&#243;|7&#178;           > E8 F3 7C 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B2377E58C0, 16 bytes long.
 Data: <&#192;&#243;|7&#178;           > C0 F3 7C 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B2377E6130, 16 bytes long.
 Data: < &#243;|7&#178;           > 98 F3 7C 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B2377E0110, 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 0x000002B2377E65E0, 16 bytes long.
 Data: <p&#243;|7&#178;           > 70 F3 7C 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B2377CF370, 320 bytes long.
 Data: <&#224;e~7&#178;     ~7&#178;   > E0 65 7E 37 B2 02 00 00 10 01 7E 37 B2 02 00 00 
{277} normal block at 0x000002B2377E5CD0, 16 bytes long.
 Data: <&#192;j~7&#178;           > C0 6A 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B2377E60E0, 16 bytes long.
 Data: < j~7&#178;           > 98 6A 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B2377E0530, 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 0x000002B2377E5F50, 16 bytes long.
 Data: <pj~7&#178;           > 70 6A 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B2377DFE70, 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 0x000002B2377E5BE0, 16 bytes long.
 Data: <&#184;i~7&#178;           > B8 69 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B2377E6040, 16 bytes long.
 Data: < i~7&#178;           > 90 69 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B2377E5B40, 16 bytes long.
 Data: <hi~7&#178;           > 68 69 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B2377E6090, 16 bytes long.
 Data: <@i~7&#178;           > 40 69 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B2377E59B0, 16 bytes long.
 Data: < i~7&#178;           > 18 69 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B2377E5DC0, 16 bytes long.
 Data: <&#240;h~7&#178;           > F0 68 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B2377E64F0, 16 bytes long.
 Data: < N~7&#178;           > 00 4E 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B2377E4E00, 40 bytes long.
 Data: <&#240;d~7&#178;   &#208;&#164;39&#178;   > F0 64 7E 37 B2 02 00 00 D0 A4 33 39 B2 02 00 00 
{263} normal block at 0x000002B2377E5AA0, 16 bytes long.
 Data: <&#208;h~7&#178;           > D0 68 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B2377E5A50, 16 bytes long.
 Data: <&#168;h~7&#178;           > A8 68 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B2377DF810, 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 0x000002B2377E5FA0, 16 bytes long.
 Data: < h~7&#178;           > 80 68 7E 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B2377E6880, 992 bytes long.
 Data: <&#160;_~7&#178;    &#248;}7&#178;   > A0 5F 7E 37 B2 02 00 00 10 F8 7D 37 B2 02 00 00 
{95} normal block at 0x000002B2377E0230, 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 0x000002B2377DE1A0, 16 bytes long.
 Data: <p&#240;|7&#178;           > 70 F0 7C 37 B2 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002B2377CF070, 40 bytes long.
 Data: <&#160;&#225;}7&#178;   0 ~7&#178;   > A0 E1 7D 37 B2 02 00 00 30 02 7E 37 B2 02 00 00 
{72} normal block at 0x000002B2377DD890, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B2377DD9D0, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B2377DE1F0, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B2377DDAC0, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B2377DE290, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B2377DD570, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B2377DD340, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B2377DDC50, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B2377DDB60, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B2377DD8E0, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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