Task 38624867

Name cdk8_A10_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND5047_0
Workunit 31575207
Created 23 Apr 2026, 8:41:22 UTC
Sent 23 Apr 2026, 8:41:26 UTC
Report deadline 28 Apr 2026, 8:41:26 UTC
Received 23 Apr 2026, 12:24:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652202
Run time 3 hours 35 min 19 sec
CPU time 3 hours 35 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,040.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 972.37 MB
Peak swap size 13.55 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:51:46 (163996): wrapper (7.9.26016): starting
09:51:46 (163996): 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
09:51:47 (163996): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:51:47 (163996): 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
13:24:16 (163996): C:/Windows/system32/cmd.exe exited; CPU time 12919.406250
13:24:16 (163996): called boinc_finish(0)
0 bytes in 0 Free Blocks.
606 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: 199391151 bytes.
Dumping objects ->
{3835658} normal block at 0x00000223C898CEA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835647} normal block at 0x00000223C6DC4B00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x00000223C6DC48D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835625} normal block at 0x00000223C6DC4550, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835614} normal block at 0x00000223C6DC4860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835583} normal block at 0x00000223C89DAC40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x00000223C6E113C0, 175 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) : {3835569} normal block at 0x00000223C6DBCE00, 8 bytes long.
 Data: <  &#212;&#198;#   > 00 00 D4 C6 23 02 00 00 
{3834740} normal block at 0x00000223C6E11E10, 175 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 0x00000223C6DBD260, 8 bytes long.
 Data: < 4&#163;&#200;#   > 90 34 A3 C8 23 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000223C6DB1ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000223C6DAEF40, 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 0x00000223C6DC5E60, 16 bytes long.
 Data: <&#216;c&#220;&#198;#           > D8 63 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000223C6DC5500, 16 bytes long.
 Data: <&#176;c&#220;&#198;#           > B0 63 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000223C6DC0EC0, 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 0x00000223C6DC5190, 16 bytes long.
 Data: < c&#220;&#198;#           > 88 63 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000223C6DC5460, 16 bytes long.
 Data: <`c&#220;&#198;#           > 60 63 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000223C6DC5370, 16 bytes long.
 Data: <8c&#220;&#198;#           > 38 63 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000223C6DC5B90, 16 bytes long.
 Data: < c&#220;&#198;#           > 10 63 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000223C6DC4710, 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 0x00000223C6DC5B40, 16 bytes long.
 Data: <&#232; &#220;&#198;#           > E8 04 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000223C6DC10A0, 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 0x00000223C6DC5140, 16 bytes long.
 Data: <&#192; &#220;&#198;#           > C0 04 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000223C6DC59B0, 16 bytes long.
 Data: <  &#220;&#198;#           > 98 04 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000223C6DC5F50, 16 bytes long.
 Data: <p &#220;&#198;#           > 70 04 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000223C6DC5DC0, 16 bytes long.
 Data: <H &#220;&#198;#           > 48 04 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000223C6DC5AA0, 16 bytes long.
 Data: <  &#220;&#198;#           > 20 04 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000223C6DC5690, 16 bytes long.
 Data: <&#248; &#220;&#198;#           > F8 03 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000223C6DC0B00, 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 0x00000223C6DC5280, 16 bytes long.
 Data: <&#208; &#220;&#198;#           > D0 03 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000223C6DC03D0, 320 bytes long.
 Data: < R&#220;&#198;#     &#220;&#198;#   > 80 52 DC C6 23 02 00 00 00 0B DC C6 23 02 00 00 
{277} normal block at 0x00000223C6DC6040, 16 bytes long.
 Data: <&#240;b&#220;&#198;#           > F0 62 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000223C6DC5410, 16 bytes long.
 Data: <&#200;b&#220;&#198;#           > C8 62 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000223C6DC0BC0, 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 0x00000223C6DC5AF0, 16 bytes long.
 Data: <&#160;b&#220;&#198;#           > A0 62 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000223C6DC0620, 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 0x00000223C6DC5FA0, 16 bytes long.
 Data: <&#232;a&#220;&#198;#           > E8 61 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000223C6DC5320, 16 bytes long.
 Data: <&#192;a&#220;&#198;#           > C0 61 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000223C6DC52D0, 16 bytes long.
 Data: < a&#220;&#198;#           > 98 61 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000223C6DC54B0, 16 bytes long.
 Data: <pa&#220;&#198;#           > 70 61 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000223C6DC5D20, 16 bytes long.
 Data: <Ha&#220;&#198;#           > 48 61 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000223C6DC5640, 16 bytes long.
 Data: < a&#220;&#198;#           > 20 61 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000223C6DC5730, 16 bytes long.
 Data: <&#160;F&#220;&#198;#           > A0 46 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000223C6DC46A0, 40 bytes long.
 Data: <0W&#220;&#198;#   @&#172; &#200;#   > 30 57 DC C6 23 02 00 00 40 AC 9D C8 23 02 00 00 
{263} normal block at 0x00000223C6DC51E0, 16 bytes long.
 Data: < a&#220;&#198;#           > 00 61 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000223C6DC5F00, 16 bytes long.
 Data: <&#216;`&#220;&#198;#           > D8 60 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000223C6DC0860, 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 0x00000223C6DC5EB0, 16 bytes long.
 Data: <&#176;`&#220;&#198;#           > B0 60 DC C6 23 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000223C6DC60B0, 992 bytes long.
 Data: <&#176;^&#220;&#198;#   ` &#220;&#198;#   > B0 5E DC C6 23 02 00 00 60 08 DC C6 23 02 00 00 
{95} normal block at 0x00000223C6DC14C0, 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 0x00000223C6DBCDB0, 16 bytes long.
 Data: <P &#219;&#198;#           > 50 11 DB C6 23 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000223C6DB1150, 40 bytes long.
 Data: <&#176;&#205;&#219;&#198;#   &#192; &#220;&#198;#   > B0 CD DB C6 23 02 00 00 C0 14 DC C6 23 02 00 00 
{72} normal block at 0x00000223C6DBD620, 16 bytes long.
 Data: < &#234;&#211;&#190;&#246;           > 80 EA D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000223C6DBCE50, 16 bytes long.
 Data: <@&#233;&#211;&#190;&#246;           > 40 E9 D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000223C6DBD5D0, 16 bytes long.
 Data: <&#248;W&#208;&#190;&#246;           > F8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000223C6DBD580, 16 bytes long.
 Data: <&#216;W&#208;&#190;&#246;           > D8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000223C6DBCD10, 16 bytes long.
 Data: <P &#208;&#190;&#246;           > 50 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000223C6DBCCC0, 16 bytes long.
 Data: <0 &#208;&#190;&#246;           > 30 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000223C6DBD7B0, 16 bytes long.
 Data: <&#224; &#208;&#190;&#246;           > E0 02 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000223C6DBD530, 16 bytes long.
 Data: <  &#208;&#190;&#246;           > 10 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000223C6DBD760, 16 bytes long.
 Data: <p &#208;&#190;&#246;           > 70 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000223C6DBCFE0, 16 bytes long.
 Data: < &#192;&#206;&#190;&#246;           > 18 C0 CE BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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