Task 38642953

Name tnks2_A22_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND6046_0
Workunit 31589576
Created 7 May 2026, 9:51:29 UTC
Sent 7 May 2026, 9:51:30 UTC
Report deadline 12 May 2026, 9:51:30 UTC
Received 7 May 2026, 15:03:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645443
Run time 5 hours 9 min 59 sec
CPU time 4 hours 10 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,176.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 527.78 MB
Peak swap size 3.63 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:55:32 (8568): wrapper (7.9.26016): starting
10:55:32 (8568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A23_0.pdb
QB_A22_A23_0.xml
QB_A22_A23.inpcrd
QB_A22_A23_input.yaml
QB_A22_A23.pdb
QB_A22_A23.prmtop
QB_A22_A23_sys.xml
run.bat
run.sh
10:55:44 (8568): Library/usr/bin/tar.exe exited; CPU time 0.750000
10:55:44 (8568): 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
16:02:59 (8568): C:/Windows/system32/cmd.exe exited; CPU time 15040.093750
16:02:59 (8568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 437847991 bytes.
Dumping objects ->
{3835237} normal block at 0x000001151EF507D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001151EF51250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001151EF50E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835204} normal block at 0x000001151EF51560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001151EF50D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835162} normal block at 0x000001151D4383B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835148} normal block at 0x000001151D43F9C0, 8 bytes long.
 Data: <  v     > 00 00 76 1D 15 01 00 00 
{3833955} normal block at 0x000001151D43F510, 8 bytes long.
 Data: <&#192;&#217;A     > C0 D9 41 1D 15 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001151D420B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001151D421E50, 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 0x000001151D43F600, 16 bytes long.
 Data: <&#232;&#236;C             > E8 EC 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001151D43EF70, 16 bytes long.
 Data: <&#192;&#236;C             > C0 EC 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001151D436950, 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 0x000001151D43B4D0, 16 bytes long.
 Data: < &#236;C             > 98 EC 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001151D43BDE0, 16 bytes long.
 Data: <p&#236;C             > 70 EC 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001151D43B0C0, 16 bytes long.
 Data: <H&#236;C             > 48 EC 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001151D43BF20, 16 bytes long.
 Data: < &#236;C             > 20 EC 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001151D439920, 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 0x000001151D43B430, 16 bytes long.
 Data: <X%C             > 58 25 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001151D4368F0, 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 0x000001151D43BC00, 16 bytes long.
 Data: <0%C             > 30 25 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001151D43B3E0, 16 bytes long.
 Data: < %C             > 08 25 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001151D43BD90, 16 bytes long.
 Data: <&#224;$C             > E0 24 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001151D43B200, 16 bytes long.
 Data: <&#184;$C             > B8 24 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001151D43BB10, 16 bytes long.
 Data: < $C             > 90 24 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001151D43B390, 16 bytes long.
 Data: <h$C             > 68 24 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001151D436470, 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 0x000001151D43BD40, 16 bytes long.
 Data: <@$C             > 40 24 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001151D432440, 320 bytes long.
 Data: <@&#189;C     pdC     > 40 BD 43 1D 15 01 00 00 70 64 43 1D 15 01 00 00 
{273} normal block at 0x000001151D43B340, 16 bytes long.
 Data: < &#236;C             > 00 EC 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001151D43B890, 16 bytes long.
 Data: <&#216;&#235;C             > D8 EB 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001151D435F90, 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 0x000001151D43B1B0, 16 bytes long.
 Data: <&#176;&#235;C             > B0 EB 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001151D4366B0, 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 0x000001151D43B840, 16 bytes long.
 Data: <&#248;&#234;C             > F8 EA 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001151D43B7F0, 16 bytes long.
 Data: <&#208;&#234;C             > D0 EA 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001151D43B7A0, 16 bytes long.
 Data: <&#168;&#234;C             > A8 EA 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001151D43B570, 16 bytes long.
 Data: < &#234;C             > 80 EA 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001151D43B750, 16 bytes long.
 Data: <X&#234;C             > 58 EA 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001151D43B480, 16 bytes long.
 Data: <0&#234;C             > 30 EA 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001151D43B160, 16 bytes long.
 Data: <  C             > 90 99 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001151D439990, 40 bytes long.
 Data: <`&#177;C     &#176;&#131;C     > 60 B1 43 1D 15 01 00 00 B0 83 43 1D 15 01 00 00 
{259} normal block at 0x000001151D43BCA0, 16 bytes long.
 Data: < &#234;C             > 10 EA 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001151D43B700, 16 bytes long.
 Data: <&#232;&#233;C             > E8 E9 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001151D436410, 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 0x000001151D43BE80, 16 bytes long.
 Data: <&#192;&#233;C             > C0 E9 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001151D43E9C0, 992 bytes long.
 Data: < &#190;C      dC     > 80 BE 43 1D 15 01 00 00 10 64 43 1D 15 01 00 00 
{91} normal block at 0x000001151D436170, 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 0x000001151D43B020, 16 bytes long.
 Data: <&#208;&#151;C             > D0 97 43 1D 15 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001151D4397D0, 40 bytes long.
 Data: < &#176;C     paC     > 20 B0 43 1D 15 01 00 00 70 61 43 1D 15 01 00 00 
{68} normal block at 0x000001151D43B250, 16 bytes long.
 Data: < &#234;s&#235;&#246;           > 80 EA 73 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001151D43B9D0, 16 bytes long.
 Data: <@&#233;s&#235;&#246;           > 40 E9 73 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001151D43BB60, 16 bytes long.
 Data: <&#248;Wp&#235;&#246;           > F8 57 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001151D43BC50, 16 bytes long.
 Data: <&#216;Wp&#235;&#246;           > D8 57 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001151D43BCF0, 16 bytes long.
 Data: <P p&#235;&#246;           > 50 04 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001151D43B520, 16 bytes long.
 Data: <0 p&#235;&#246;           > 30 04 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001151D43B980, 16 bytes long.
 Data: <&#224; p&#235;&#246;           > E0 02 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001151D42E1C0, 16 bytes long.
 Data: <  p&#235;&#246;           > 10 04 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001151D42E170, 16 bytes long.
 Data: <p p&#235;&#246;           > 70 04 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001151D42DE00, 16 bytes long.
 Data: < &#192;n&#235;&#246;           > 18 C0 6E EB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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