Task 38645170

Name tnks2_A02_A20_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND5290_1
Workunit 31590157
Created 13 May 2026, 18:37:28 UTC
Sent 13 May 2026, 18:37:31 UTC
Report deadline 18 May 2026, 18:37:31 UTC
Received 13 May 2026, 21:33:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 2 hours 50 min 33 sec
CPU time 2 hours 34 min 44 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 551.39 MB
Peak swap size 6.99 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:43:24 (7256): wrapper (7.9.26016): starting
11:43:24 (7256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A20_0.pdb
QB_A02_A20_0.xml
QB_A02_A20.inpcrd
QB_A02_A20_input.yaml
QB_A02_A20.pdb
QB_A02_A20.prmtop
QB_A02_A20_sys.xml
run.bat
run.sh
11:43:25 (7256): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:43:25 (7256): 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
14:33:02 (7256): C:/Windows/system32/cmd.exe exited; CPU time 9284.843750
14:33:02 (7256): 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: 129605815 bytes.
Dumping objects ->
{3835653} normal block at 0x0000024F466F9930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835642} normal block at 0x0000024F466D5230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835631} normal block at 0x0000024F466D51C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835620} normal block at 0x0000024F466D50E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835609} normal block at 0x0000024F466D4C80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835578} normal block at 0x0000024F483155E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x0000024F48373F70, 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) : {3835564} normal block at 0x0000024F466CAC50, 8 bytes long.
 Data: <  &#195;FO   > 00 00 C3 46 4F 02 00 00 
{3834738} normal block at 0x0000024F48373BF0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000024F466CB150, 8 bytes long.
 Data: < G:HO   > 00 47 3A 48 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000024F466D1BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000024F466C60E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000024F466D60E0, 16 bytes long.
 Data: <8mmFO           > 38 6D 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024F466D6540, 16 bytes long.
 Data: < mmFO           > 10 6D 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024F466CE9A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000024F466D5BE0, 16 bytes long.
 Data: <&#232;lmFO           > E8 6C 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024F466D5E60, 16 bytes long.
 Data: <&#192;lmFO           > C0 6C 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024F466D67C0, 16 bytes long.
 Data: < lmFO           > 98 6C 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024F466D5DC0, 16 bytes long.
 Data: <plmFO           > 70 6C 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024F466D4CF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000024F466D5FA0, 16 bytes long.
 Data: <&#216;&#244;kFO           > D8 F4 6B 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024F466CF4E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000024F466D5C30, 16 bytes long.
 Data: <&#176;&#244;kFO           > B0 F4 6B 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024F466D6680, 16 bytes long.
 Data: < &#244;kFO           > 88 F4 6B 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024F466D6040, 16 bytes long.
 Data: <`&#244;kFO           > 60 F4 6B 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024F466D5D70, 16 bytes long.
 Data: <8&#244;kFO           > 38 F4 6B 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024F466D6090, 16 bytes long.
 Data: < &#244;kFO           > 10 F4 6B 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024F466D5B90, 16 bytes long.
 Data: <&#232;&#243;kFO           > E8 F3 6B 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024F466CF480, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000024F466D64F0, 16 bytes long.
 Data: <&#192;&#243;kFO           > C0 F3 6B 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024F466BF3C0, 320 bytes long.
 Data: <&#240;dmFO    &#244;lFO   > F0 64 6D 46 4F 02 00 00 80 F4 6C 46 4F 02 00 00 
{279} normal block at 0x0000024F466D61D0, 16 bytes long.
 Data: <PlmFO           > 50 6C 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024F466D62C0, 16 bytes long.
 Data: <(lmFO           > 28 6C 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024F466CF420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000024F466D5FF0, 16 bytes long.
 Data: < lmFO           > 00 6C 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024F466CE6A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000024F466D65E0, 16 bytes long.
 Data: <HkmFO           > 48 6B 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024F466D6630, 16 bytes long.
 Data: < kmFO           > 20 6B 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024F466D6180, 16 bytes long.
 Data: <&#248;jmFO           > F8 6A 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024F466D6950, 16 bytes long.
 Data: <&#208;jmFO           > D0 6A 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024F466D5D20, 16 bytes long.
 Data: <&#168;jmFO           > A8 6A 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024F466D6270, 16 bytes long.
 Data: < jmFO           > 80 6A 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024F466D64A0, 16 bytes long.
 Data: <&#208;MmFO           > D0 4D 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024F466D4DD0, 40 bytes long.
 Data: <&#160;dmFO   &#224;U1HO   > A0 64 6D 46 4F 02 00 00 E0 55 31 48 4F 02 00 00 
{265} normal block at 0x0000024F466D5AA0, 16 bytes long.
 Data: <`jmFO           > 60 6A 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024F466D6130, 16 bytes long.
 Data: <8jmFO           > 38 6A 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024F466CEE20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000024F466D5CD0, 16 bytes long.
 Data: < jmFO           > 10 6A 6D 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024F466D6A10, 992 bytes long.
 Data: <&#208;\mFO    &#238;lFO   > D0 5C 6D 46 4F 02 00 00 20 EE 6C 46 4F 02 00 00 
{97} normal block at 0x0000024F466CE940, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000024F466CB1F0, 16 bytes long.
 Data: <p&#254;lFO           > 70 FE 6C 46 4F 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000024F466CFE70, 40 bytes long.
 Data: <&#240;&#177;lFO   @&#233;lFO   > F0 B1 6C 46 4F 02 00 00 40 E9 6C 46 4F 02 00 00 
{74} normal block at 0x0000024F466CAE30, 16 bytes long.
 Data: < &#234;k&#183;&#246;           > 80 EA 6B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024F466CA840, 16 bytes long.
 Data: <@&#233;k&#183;&#246;           > 40 E9 6B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024F466CA890, 16 bytes long.
 Data: <&#248;Wh&#183;&#246;           > F8 57 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024F466CAED0, 16 bytes long.
 Data: <&#216;Wh&#183;&#246;           > D8 57 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024F466CA660, 16 bytes long.
 Data: <P h&#183;&#246;           > 50 04 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024F466CAB60, 16 bytes long.
 Data: <0 h&#183;&#246;           > 30 04 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024F466CAB10, 16 bytes long.
 Data: <&#224; h&#183;&#246;           > E0 02 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024F466CAAC0, 16 bytes long.
 Data: <  h&#183;&#246;           > 10 04 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024F466CB510, 16 bytes long.
 Data: <p h&#183;&#246;           > 70 04 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024F466CABB0, 16 bytes long.
 Data: < &#192;f&#183;&#246;           > 18 C0 66 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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