Task 38642027

Name cdk8_A16_A31_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-3-6-RND9456_1
Workunit 31584625
Created 4 May 2026, 3:49:51 UTC
Sent 4 May 2026, 3:49:57 UTC
Report deadline 9 May 2026, 3:49:57 UTC
Received 6 May 2026, 15:35:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 4 hours 45 min 5 sec
CPU time 4 hours 45 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,798.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 992.68 MB
Peak swap size 10.35 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:50:54 (38152): wrapper (7.9.26016): starting
22:50:54 (38152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
22:50:55 (38152): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:50:55 (38152): 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
03:27:52 (38152): C:/Windows/system32/cmd.exe exited; CPU time 17105.968750
03:27:52 (38152): 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: 365072995 bytes.
Dumping objects ->
{3835266} normal block at 0x000001D42C1300A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001D42C12FAF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000001D42C12FC40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x000001D42C130110, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001D42C130490, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x000001D42C15D390, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001D42C1BF0F0, 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) : {3835177} normal block at 0x000001D42A52E0C0, 8 bytes long.
 Data: <  K*&#212;   > 00 00 4B 2A D4 01 00 00 
{3834562} normal block at 0x000001D42C1BF880, 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 0x000001D42A52DEE0, 8 bytes long.
 Data: <&#240;&#218;Q*&#212;   > F0 DA 51 2A D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D42A5217A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D42A521EB0, 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 0x000001D42A5369A0, 16 bytes long.
 Data: <hoS*&#212;           > 68 6F 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D42A536360, 16 bytes long.
 Data: <@oS*&#212;           > 40 6F 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D42A52FA60, 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 0x000001D42A5366D0, 16 bytes long.
 Data: < oS*&#212;           > 18 6F 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D42A536770, 16 bytes long.
 Data: <&#240;nS*&#212;           > F0 6E 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D42A5364A0, 16 bytes long.
 Data: <&#200;nS*&#212;           > C8 6E 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D42A535D70, 16 bytes long.
 Data: <&#160;nS*&#212;           > A0 6E 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D42A534260, 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 0x000001D42A535F50, 16 bytes long.
 Data: <( R*&#212;           > 28 0B 52 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D42A530660, 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 0x000001D42A535DC0, 16 bytes long.
 Data: <  R*&#212;           > 00 0B 52 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D42A536BD0, 16 bytes long.
 Data: <&#216; R*&#212;           > D8 0A 52 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D42A535CD0, 16 bytes long.
 Data: <&#176; R*&#212;           > B0 0A 52 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D42A536450, 16 bytes long.
 Data: <  R*&#212;           > 88 0A 52 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D42A5365E0, 16 bytes long.
 Data: <` R*&#212;           > 60 0A 52 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D42A535E10, 16 bytes long.
 Data: <8 R*&#212;           > 38 0A 52 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D42A52F880, 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 0x000001D42A535FF0, 16 bytes long.
 Data: <  R*&#212;           > 10 0A 52 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D42A520A10, 320 bytes long.
 Data: <&#240;_S*&#212;    &#248;R*&#212;   > F0 5F 53 2A D4 01 00 00 80 F8 52 2A D4 01 00 00 
{277} normal block at 0x000001D42A5363B0, 16 bytes long.
 Data: < nS*&#212;           > 80 6E 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D42A536090, 16 bytes long.
 Data: <XnS*&#212;           > 58 6E 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D42A52FD00, 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 0x000001D42A536900, 16 bytes long.
 Data: <0nS*&#212;           > 30 6E 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D42A5304E0, 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 0x000001D42A536950, 16 bytes long.
 Data: <xmS*&#212;           > 78 6D 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D42A535F00, 16 bytes long.
 Data: <PmS*&#212;           > 50 6D 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D42A536680, 16 bytes long.
 Data: <(mS*&#212;           > 28 6D 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D42A536400, 16 bytes long.
 Data: < mS*&#212;           > 00 6D 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D42A536310, 16 bytes long.
 Data: <&#216;lS*&#212;           > D8 6C 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D42A536040, 16 bytes long.
 Data: <&#176;lS*&#212;           > B0 6C 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D42A536810, 16 bytes long.
 Data: <pES*&#212;           > 70 45 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D42A534570, 40 bytes long.
 Data: < hS*&#212;    &#211; ,&#212;   > 10 68 53 2A D4 01 00 00 90 D3 15 2C D4 01 00 00 
{263} normal block at 0x000001D42A536720, 16 bytes long.
 Data: < lS*&#212;           > 90 6C 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D42A536220, 16 bytes long.
 Data: <hlS*&#212;           > 68 6C 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D42A52F8E0, 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 0x000001D42A536B80, 16 bytes long.
 Data: <@lS*&#212;           > 40 6C 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D42A536C40, 992 bytes long.
 Data: < kS*&#212;   &#224;&#248;R*&#212;   > 80 6B 53 2A D4 01 00 00 E0 F8 52 2A D4 01 00 00 
{95} normal block at 0x000001D42A52FC40, 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 0x000001D42A52D9E0, 16 bytes long.
 Data: <0GS*&#212;           > 30 47 53 2A D4 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D42A534730, 40 bytes long.
 Data: <&#224;&#217;R*&#212;   @&#252;R*&#212;   > E0 D9 52 2A D4 01 00 00 40 FC 52 2A D4 01 00 00 
{72} normal block at 0x000001D42A52D7B0, 16 bytes long.
 Data: < &#234;J&#135;&#247;           > 80 EA 4A 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D42A52DCB0, 16 bytes long.
 Data: <@&#233;J&#135;&#247;           > 40 E9 4A 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D42A52D8F0, 16 bytes long.
 Data: <&#248;WG&#135;&#247;           > F8 57 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D42A52DC60, 16 bytes long.
 Data: <&#216;WG&#135;&#247;           > D8 57 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D42A52D710, 16 bytes long.
 Data: <P G&#135;&#247;           > 50 04 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D42A52E070, 16 bytes long.
 Data: <0 G&#135;&#247;           > 30 04 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D42A52D760, 16 bytes long.
 Data: <&#224; G&#135;&#247;           > E0 02 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D42A52DD00, 16 bytes long.
 Data: <  G&#135;&#247;           > 10 04 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D42A52E160, 16 bytes long.
 Data: <p G&#135;&#247;           > 70 04 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D42A52DFD0, 16 bytes long.
 Data: < &#192;E&#135;&#247;           > 18 C0 45 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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