Task 38607478

Name tnks2_A02_A05_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND4731_1
Workunit 31559645
Created 14 Apr 2026, 11:00:52 UTC
Sent 14 Apr 2026, 11:00:57 UTC
Report deadline 19 Apr 2026, 11:00:57 UTC
Received 14 Apr 2026, 16:06:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639933
Run time 5 hours 1 min 10 sec
CPU time 4 hours 31 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,204.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 533.41 MB
Peak swap size 6.62 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:05:59 (8808): wrapper (7.9.26016): starting
13:05:59 (8808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A05_0.pdb
QB_A02_A05_0.xml
QB_A02_A05.inpcrd
QB_A02_A05_input.yaml
QB_A02_A05.pdb
QB_A02_A05.prmtop
QB_A02_A05_sys.xml
run.bat
run.sh
13:06:00 (8808): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:06:00 (8808): 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\22\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\22\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
18:05:28 (8808): C:/Windows/system32/cmd.exe exited; CPU time 16300.453125
18:05:28 (8808): 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: 276933129 bytes.
Dumping objects ->
{3835296} normal block at 0x000001EBB8CDCF80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000001EBB8CDD140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001EBB8CDD060, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835263} normal block at 0x000001EBB8CDDC30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x000001EBB7020830, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835221} normal block at 0x000001EBB8D25370, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001EBB8D3F280, 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) : {3835207} normal block at 0x000001EBB701D4A0, 8 bytes long.
 Data: <  d&#183;&#235;   > 00 00 64 B7 EB 01 00 00 
{3834575} normal block at 0x000001EBB8D3EA40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001EBB701D1D0, 8 bytes long.
 Data: < &#215; &#183;&#235;   > 00 D7 00 B7 EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001EBB70113B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EBB7011D90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001EBB7025A70, 16 bytes long.
 Data: <&#184;g &#183;&#235;           > B8 67 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EBB7025520, 16 bytes long.
 Data: < g &#183;&#235;           > 90 67 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EBB70211D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001EBB70254D0, 16 bytes long.
 Data: <hg &#183;&#235;           > 68 67 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EBB7025930, 16 bytes long.
 Data: <@g &#183;&#235;           > 40 67 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EBB70263D0, 16 bytes long.
 Data: < g &#183;&#235;           > 18 67 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EBB7025E80, 16 bytes long.
 Data: <&#240;f &#183;&#235;           > F0 66 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EBB70204B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001EBB7026380, 16 bytes long.
 Data: <&#184;&#180; &#183;&#235;           > B8 B4 00 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EBB7020F90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001EBB7026100, 16 bytes long.
 Data: < &#180; &#183;&#235;           > 90 B4 00 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EBB7026330, 16 bytes long.
 Data: <h&#180; &#183;&#235;           > 68 B4 00 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EBB7025980, 16 bytes long.
 Data: <@&#180; &#183;&#235;           > 40 B4 00 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EBB7025D40, 16 bytes long.
 Data: < &#180; &#183;&#235;           > 18 B4 00 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EBB70256B0, 16 bytes long.
 Data: <&#240;&#179; &#183;&#235;           > F0 B3 00 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EBB7026150, 16 bytes long.
 Data: <&#200;&#179; &#183;&#235;           > C8 B3 00 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EBB7021470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001EBB7026060, 16 bytes long.
 Data: <&#160;&#179; &#183;&#235;           > A0 B3 00 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EBB700B3A0, 320 bytes long.
 Data: <`` &#183;&#235;   p  &#183;&#235;   > 60 60 02 B7 EB 01 00 00 70 14 02 B7 EB 01 00 00 
{276} normal block at 0x000001EBB7025C00, 16 bytes long.
 Data: <&#208;f &#183;&#235;           > D0 66 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EBB7026010, 16 bytes long.
 Data: <&#168;f &#183;&#235;           > A8 66 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EBB70213B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001EBB70259D0, 16 bytes long.
 Data: < f &#183;&#235;           > 80 66 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EBB70210B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001EBB7025D90, 16 bytes long.
 Data: <&#200;e &#183;&#235;           > C8 65 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EBB7025890, 16 bytes long.
 Data: <&#160;e &#183;&#235;           > A0 65 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EBB7026290, 16 bytes long.
 Data: <xe &#183;&#235;           > 78 65 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EBB7025CF0, 16 bytes long.
 Data: <Pe &#183;&#235;           > 50 65 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EBB7025CA0, 16 bytes long.
 Data: <(e &#183;&#235;           > 28 65 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EBB7026240, 16 bytes long.
 Data: < e &#183;&#235;           > 00 65 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EBB7025BB0, 16 bytes long.
 Data: <&#208;  &#183;&#235;           > D0 03 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EBB70203D0, 40 bytes long.
 Data: <&#176;[ &#183;&#235;   pS&#210;&#184;&#235;   > B0 5B 02 B7 EB 01 00 00 70 53 D2 B8 EB 01 00 00 
{262} normal block at 0x000001EBB7025B10, 16 bytes long.
 Data: <&#224;d &#183;&#235;           > E0 64 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EBB7026420, 16 bytes long.
 Data: <&#184;d &#183;&#235;           > B8 64 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EBB7020ED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001EBB7025AC0, 16 bytes long.
 Data: < d &#183;&#235;           > 90 64 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EBB7026490, 992 bytes long.
 Data: <&#192;Z &#183;&#235;   &#208;  &#183;&#235;   > C0 5A 02 B7 EB 01 00 00 D0 0E 02 B7 EB 01 00 00 
{94} normal block at 0x000001EBB7020D50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001EBB701D450, 16 bytes long.
 Data: <&#160;  &#183;&#235;           > A0 08 02 B7 EB 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001EBB70208A0, 40 bytes long.
 Data: <P&#212; &#183;&#235;   P  &#183;&#235;   > 50 D4 01 B7 EB 01 00 00 50 0D 02 B7 EB 01 00 00 
{71} normal block at 0x000001EBB701D400, 16 bytes long.
 Data: < &#234;&#232; &#246;           > 80 EA E8 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EBB701D770, 16 bytes long.
 Data: <@&#233;&#232; &#246;           > 40 E9 E8 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EBB701D720, 16 bytes long.
 Data: <&#248;W&#229; &#246;           > F8 57 E5 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EBB701D360, 16 bytes long.
 Data: <&#216;W&#229; &#246;           > D8 57 E5 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EBB701D590, 16 bytes long.
 Data: <P &#229; &#246;           > 50 04 E5 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EBB701D860, 16 bytes long.
 Data: <0 &#229; &#246;           > 30 04 E5 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EBB701D5E0, 16 bytes long.
 Data: <&#224; &#229; &#246;           > E0 02 E5 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EBB701D310, 16 bytes long.
 Data: <  &#229; &#246;           > 10 04 E5 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EBB701D8B0, 16 bytes long.
 Data: <p &#229; &#246;           > 70 04 E5 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EBB701D3B0, 16 bytes long.
 Data: < &#192;&#227; &#246;           > 18 C0 E3 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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