Task 38645177

Name tnks2_A02_A20_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND5290_0
Workunit 31590202
Created 13 May 2026, 21:33:48 UTC
Sent 13 May 2026, 21:33:54 UTC
Report deadline 18 May 2026, 21:33:54 UTC
Received 14 May 2026, 2:01:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652604
Run time 4 hours 23 min 50 sec
CPU time 4 hours 23 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 17,038.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 550.09 MB
Peak swap size 12.63 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:39:01 (11816): wrapper (7.9.26016): starting
23:39:01 (11816): 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
23:39:02 (11816): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:39:02 (11816): 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 'E:\boinc\slots\16\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 'E:\boinc\slots\16\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
03:49:37 (11816): C:/Windows/system32/cmd.exe exited; CPU time 15830.531250
03:49:37 (11816): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 206774549 bytes.
Dumping objects ->
{3835248} normal block at 0x000002E408F66040, 48 bytes long.
 Data: <PATH=E:\boinc\sl> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835237} normal block at 0x000002E40AC03D30, 32 bytes long.
 Data: <HOME=E:\boinc\sl> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835226} normal block at 0x000002E40AC03F10, 32 bytes long.
 Data: <TMP=E:\boinc\slo> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 6F 
{3835215} normal block at 0x000002E40AC04AB0, 32 bytes long.
 Data: <TEMP=E:\boinc\sl> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835204} normal block at 0x000002E40AC04330, 32 bytes long.
 Data: <TMPDIR=E:\boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 5C 
{3835173} normal block at 0x000002E408F666D0, 48 bytes long.
 Data: <PATH=E:\boinc\sl> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835162} normal block at 0x000002E40ABCF740, 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) : {3835159} normal block at 0x000002E408F350D0, 8 bytes long.
 Data: <  &#234; &#228;   > 00 00 EA 08 E4 02 00 00 
{3834547} normal block at 0x000002E40ABD0190, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002E408F34D60, 8 bytes long.
 Data: <@ &#193; &#228;   > 40 12 C1 0A E4 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002E408F41D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002E408F25B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002E408F43A90, 16 bytes long.
 Data: <x>&#244; &#228;           > 78 3E F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002E408F43A40, 16 bytes long.
 Data: <P>&#244; &#228;           > 50 3E F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002E408F368A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002E408F439A0, 16 bytes long.
 Data: <(>&#244; &#228;           > 28 3E F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E408F438B0, 16 bytes long.
 Data: < >&#244; &#228;           > 00 3E F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E408F432C0, 16 bytes long.
 Data: <&#216;=&#244; &#228;           > D8 3D F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002E408F43720, 16 bytes long.
 Data: <&#176;=&#244; &#228;           > B0 3D F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E408F3A870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002E408F43630, 16 bytes long.
 Data: <&#200;Z&#242; &#228;           > C8 5A F2 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002E408F36840, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002E408F42D70, 16 bytes long.
 Data: <&#160;Z&#242; &#228;           > A0 5A F2 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002E408F43950, 16 bytes long.
 Data: <xZ&#242; &#228;           > 78 5A F2 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E408F43680, 16 bytes long.
 Data: <PZ&#242; &#228;           > 50 5A F2 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002E408F43770, 16 bytes long.
 Data: <(Z&#242; &#228;           > 28 5A F2 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002E408F42B90, 16 bytes long.
 Data: < Z&#242; &#228;           > 00 5A F2 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002E408F439F0, 16 bytes long.
 Data: <&#216;Y&#242; &#228;           > D8 59 F2 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002E408F365A0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000002E408F436D0, 16 bytes long.
 Data: <&#176;Y&#242; &#228;           > B0 59 F2 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E408F259B0, 320 bytes long.
 Data: <&#208;6&#244; &#228;   &#160;e&#243; &#228;   > D0 36 F4 08 E4 02 00 00 A0 65 F3 08 E4 02 00 00 
{268} normal block at 0x000002E408F435E0, 16 bytes long.
 Data: < =&#244; &#228;           > 90 3D F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002E408F42C30, 16 bytes long.
 Data: <h=&#244; &#228;           > 68 3D F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E408F364E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002E408F43590, 16 bytes long.
 Data: <@=&#244; &#228;           > 40 3D F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E408F362A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002E408F434F0, 16 bytes long.
 Data: < <&#244; &#228;           > 88 3C F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002E408F434A0, 16 bytes long.
 Data: <`<&#244; &#228;           > 60 3C F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E408F43540, 16 bytes long.
 Data: <8<&#244; &#228;           > 38 3C F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002E408F43450, 16 bytes long.
 Data: < <&#244; &#228;           > 10 3C F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002E408F42EB0, 16 bytes long.
 Data: <&#232;;&#244; &#228;           > E8 3B F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002E408F43860, 16 bytes long.
 Data: <&#192;;&#244; &#228;           > C0 3B F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002E408F43400, 16 bytes long.
 Data: <&#208;&#172;&#243; &#228;           > D0 AC F3 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002E408F3ACD0, 40 bytes long.
 Data: < 4&#244; &#228;   &#208;f&#246; &#228;   > 00 34 F4 08 E4 02 00 00 D0 66 F6 08 E4 02 00 00 
{254} normal block at 0x000002E408F42F00, 16 bytes long.
 Data: <&#160;;&#244; &#228;           > A0 3B F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002E408F42BE0, 16 bytes long.
 Data: <x;&#244; &#228;           > 78 3B F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002E408F360C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002E408F42D20, 16 bytes long.
 Data: <P;&#244; &#228;           > 50 3B F4 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002E408F43B50, 992 bytes long.
 Data: < -&#244; &#228;   &#192;`&#243; &#228;   > 20 2D F4 08 E4 02 00 00 C0 60 F3 08 E4 02 00 00 
{86} normal block at 0x000002E408F35C40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002E408F34F40, 16 bytes long.
 Data: <0&#170;&#243; &#228;           > 30 AA F3 08 E4 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002E408F3AA30, 40 bytes long.
 Data: <@O&#243; &#228;   @\&#243; &#228;   > 40 4F F3 08 E4 02 00 00 40 5C F3 08 E4 02 00 00 
{63} normal block at 0x000002E408F34C20, 16 bytes long.
 Data: < &#234; &#248;&#247;           > 80 EA 8F F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002E408F35210, 16 bytes long.
 Data: <@&#233; &#248;&#247;           > 40 E9 8F F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002E408F34EF0, 16 bytes long.
 Data: <&#248;W&#140;&#248;&#247;           > F8 57 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002E408F353A0, 16 bytes long.
 Data: <&#216;W&#140;&#248;&#247;           > D8 57 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002E408F34EA0, 16 bytes long.
 Data: <P &#140;&#248;&#247;           > 50 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002E408F35350, 16 bytes long.
 Data: <0 &#140;&#248;&#247;           > 30 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002E408F34A90, 16 bytes long.
 Data: <&#224; &#140;&#248;&#247;           > E0 02 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002E408F35670, 16 bytes long.
 Data: <  &#140;&#248;&#247;           > 10 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002E408F358F0, 16 bytes long.
 Data: <p &#140;&#248;&#247;           > 70 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002E408F34BD0, 16 bytes long.
 Data: < &#192;&#138;&#248;&#247;           > 18 C0 8A F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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