Task 38605317

Name tnks2_A19_A10_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND9892_0
Workunit 31559240
Created 13 Apr 2026, 14:34:05 UTC
Sent 13 Apr 2026, 14:34:08 UTC
Report deadline 18 Apr 2026, 14:34:08 UTC
Received 13 Apr 2026, 18:42:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624241
Run time 2 hours 52 min 41 sec
CPU time 2 hours 44 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,321.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 529.07 MB
Peak swap size 8.15 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:42:25 (4120): wrapper (7.9.26016): starting
17:42:25 (4120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A10_0.pdb
QB_A19_A10_0.xml
QB_A19_A10.inpcrd
QB_A19_A10_input.yaml
QB_A19_A10.pdb
QB_A19_A10.prmtop
QB_A19_A10_sys.xml
run.bat
run.sh
17:42:26 (4120): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:42:26 (4120): 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
20:34:20 (4120): C:/Windows/system32/cmd.exe exited; CPU time 9859.921875
20:34:20 (4120): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 140407183 bytes.
Dumping objects ->
{3835225} normal block at 0x000002C3BD925C80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000002C3BD925DD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002C3BD925D60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000002C3BD926310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002C3BD925F90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000002C3BF677780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002C3BD98A910, 141 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) : {3835136} normal block at 0x000002C3BD920340, 8 bytes long.
 Data: <  &#140;&#189;&#195;   > 00 00 8C BD C3 02 00 00 
{3834539} normal block at 0x000002C3BD98A430, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002C3BD91FD00, 8 bytes long.
 Data: <`&#217; &#189;&#195;   > 60 D9 90 BD C3 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002C3BD911330, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C3BD9122E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002C3BD925040, 16 bytes long.
 Data: <hg&#146;&#189;&#195;           > 68 67 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C3BD924B90, 16 bytes long.
 Data: <@g&#146;&#189;&#195;           > 40 67 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C3BD921310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002C3BD925310, 16 bytes long.
 Data: < g&#146;&#189;&#195;           > 18 67 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C3BD9248C0, 16 bytes long.
 Data: <&#240;f&#146;&#189;&#195;           > F0 66 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C3BD925220, 16 bytes long.
 Data: <&#200;f&#146;&#189;&#195;           > C8 66 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C3BD9252C0, 16 bytes long.
 Data: <&#160;f&#146;&#189;&#195;           > A0 66 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C3BD926230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002C3BD924E10, 16 bytes long.
 Data: <&#200;&#182; &#189;&#195;           > C8 B6 90 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C3BD9214F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002C3BD925270, 16 bytes long.
 Data: <&#160;&#182; &#189;&#195;           > A0 B6 90 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C3BD925680, 16 bytes long.
 Data: <x&#182; &#189;&#195;           > 78 B6 90 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C3BD9249B0, 16 bytes long.
 Data: <P&#182; &#189;&#195;           > 50 B6 90 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C3BD9255E0, 16 bytes long.
 Data: <(&#182; &#189;&#195;           > 28 B6 90 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C3BD924BE0, 16 bytes long.
 Data: < &#182; &#189;&#195;           > 00 B6 90 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C3BD924E60, 16 bytes long.
 Data: <&#216;&#181; &#189;&#195;           > D8 B5 90 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C3BD9212B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002C3BD924B40, 16 bytes long.
 Data: <&#176;&#181; &#189;&#195;           > B0 B5 90 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C3BD90B5B0, 320 bytes long.
 Data: <@K&#146;&#189;&#195;   &#176; &#146;&#189;&#195;   > 40 4B 92 BD C3 02 00 00 B0 12 92 BD C3 02 00 00 
{274} normal block at 0x000002C3BD925630, 16 bytes long.
 Data: < f&#146;&#189;&#195;           > 80 66 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C3BD9251D0, 16 bytes long.
 Data: <Xf&#146;&#189;&#195;           > 58 66 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C3BD921190, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002C3BD924AA0, 16 bytes long.
 Data: <0f&#146;&#189;&#195;           > 30 66 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C3BD920FB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002C3BD9250E0, 16 bytes long.
 Data: <xe&#146;&#189;&#195;           > 78 65 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C3BD924EB0, 16 bytes long.
 Data: <Pe&#146;&#189;&#195;           > 50 65 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C3BD9254F0, 16 bytes long.
 Data: <(e&#146;&#189;&#195;           > 28 65 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C3BD9253B0, 16 bytes long.
 Data: < e&#146;&#189;&#195;           > 00 65 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C3BD9256D0, 16 bytes long.
 Data: <&#216;d&#146;&#189;&#195;           > D8 64 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C3BD924DC0, 16 bytes long.
 Data: <&#176;d&#146;&#189;&#195;           > B0 64 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C3BD925360, 16 bytes long.
 Data: < `&#146;&#189;&#195;           > 00 60 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C3BD926000, 40 bytes long.
 Data: <`S&#146;&#189;&#195;    wg&#191;&#195;   > 60 53 92 BD C3 02 00 00 80 77 67 BF C3 02 00 00 
{260} normal block at 0x000002C3BD924FF0, 16 bytes long.
 Data: < d&#146;&#189;&#195;           > 90 64 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C3BD924FA0, 16 bytes long.
 Data: <hd&#146;&#189;&#195;           > 68 64 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C3BD921550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002C3BD924F00, 16 bytes long.
 Data: <@d&#146;&#189;&#195;           > 40 64 92 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C3BD926440, 992 bytes long.
 Data: < O&#146;&#189;&#195;   P &#146;&#189;&#195;   > 00 4F 92 BD C3 02 00 00 50 15 92 BD C3 02 00 00 
{92} normal block at 0x000002C3BD9210D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002C3BD9200C0, 16 bytes long.
 Data: <`&#190; &#189;&#195;           > 60 BE 90 BD C3 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002C3BD90BE60, 40 bytes long.
 Data: <&#192; &#146;&#189;&#195;   &#208; &#146;&#189;&#195;   > C0 00 92 BD C3 02 00 00 D0 10 92 BD C3 02 00 00 
{69} normal block at 0x000002C3BD91FE90, 16 bytes long.
 Data: < &#234;f&#134;&#247;           > 80 EA 66 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C3BD9202F0, 16 bytes long.
 Data: <@&#233;f&#134;&#247;           > 40 E9 66 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C3BD91FAD0, 16 bytes long.
 Data: <&#248;Wc&#134;&#247;           > F8 57 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C3BD91FB70, 16 bytes long.
 Data: <&#216;Wc&#134;&#247;           > D8 57 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C3BD9202A0, 16 bytes long.
 Data: <P c&#134;&#247;           > 50 04 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C3BD91FFD0, 16 bytes long.
 Data: <0 c&#134;&#247;           > 30 04 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C3BD9206B0, 16 bytes long.
 Data: <&#224; c&#134;&#247;           > E0 02 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C3BD91FA30, 16 bytes long.
 Data: <  c&#134;&#247;           > 10 04 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C3BD91FCB0, 16 bytes long.
 Data: <p c&#134;&#247;           > 70 04 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C3BD9207F0, 16 bytes long.
 Data: < &#192;a&#134;&#247;           > 18 C0 61 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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