Task 38612815

Name tnks2_A02_A05_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND3285_0
Workunit 31565381
Created 16 Apr 2026, 12:14:38 UTC
Sent 16 Apr 2026, 12:14:44 UTC
Report deadline 21 Apr 2026, 12:14:44 UTC
Received 16 Apr 2026, 16:06:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639933
Run time 3 hours 47 min 17 sec
CPU time 3 hours 43 min 24 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 534.83 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>
14:19:51 (11464): wrapper (7.9.26016): starting
14:19:51 (11464): 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
14:19:52 (11464): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:19:52 (11464): 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\10\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\10\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
18:06:02 (11464): C:/Windows/system32/cmd.exe exited; CPU time 13404.062500
18:06:02 (11464): 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: 209442107 bytes.
Dumping objects ->
{3835296} normal block at 0x0000013460CBD300, 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 0x0000013460CBDAE0, 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 0x0000013460CBCD50, 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 0x0000013460CBD8B0, 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 0x000001345F0C0670, 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 0x0000013460D08D70, 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 0x0000013460D1EA40, 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 0x000001345F0BD400, 8 bytes long.
 Data: <   _4   > 00 00 08 5F 34 01 00 00 
{3834575} normal block at 0x0000013460D1F120, 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 0x000001345F0BD770, 8 bytes long.
 Data: < &#215; _4   > 00 D7 0A 5F 34 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001345F0B09B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001345F0B1D90, 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 0x000001345F0C5B60, 16 bytes long.
 Data: <&#184;g _4           > B8 67 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001345F0C5B10, 16 bytes long.
 Data: < g _4           > 90 67 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001345F0C16B0, 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 0x000001345F0C5700, 16 bytes long.
 Data: <hg _4           > 68 67 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001345F0C56B0, 16 bytes long.
 Data: <@g _4           > 40 67 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001345F0C5E80, 16 bytes long.
 Data: < g _4           > 18 67 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001345F0C54D0, 16 bytes long.
 Data: <&#240;f _4           > F0 66 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001345F0C07C0, 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 0x000001345F0C61F0, 16 bytes long.
 Data: <&#184;&#180; _4           > B8 B4 0A 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001345F0C0E70, 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 0x000001345F0C6060, 16 bytes long.
 Data: < &#180; _4           > 90 B4 0A 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001345F0C6010, 16 bytes long.
 Data: <h&#180; _4           > 68 B4 0A 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001345F0C5CF0, 16 bytes long.
 Data: <@&#180; _4           > 40 B4 0A 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001345F0C57A0, 16 bytes long.
 Data: < &#180; _4           > 18 B4 0A 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001345F0C5570, 16 bytes long.
 Data: <&#240;&#179; _4           > F0 B3 0A 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001345F0C5930, 16 bytes long.
 Data: <&#200;&#179; _4           > C8 B3 0A 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001345F0C1830, 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 0x000001345F0C6240, 16 bytes long.
 Data: <&#160;&#179; _4           > A0 B3 0A 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001345F0AB3A0, 320 bytes long.
 Data: <@b _4   0  _4   > 40 62 0C 5F 34 01 00 00 30 18 0C 5F 34 01 00 00 
{276} normal block at 0x000001345F0C58E0, 16 bytes long.
 Data: <&#208;f _4           > D0 66 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001345F0C6100, 16 bytes long.
 Data: <&#168;f _4           > A8 66 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001345F0C1410, 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 0x000001345F0C6290, 16 bytes long.
 Data: < f _4           > 80 66 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001345F0C18F0, 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 0x000001345F0C6150, 16 bytes long.
 Data: <&#200;e _4           > C8 65 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001345F0C62E0, 16 bytes long.
 Data: <&#160;e _4           > A0 65 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001345F0C5AC0, 16 bytes long.
 Data: <xe _4           > 78 65 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001345F0C5F20, 16 bytes long.
 Data: <Pe _4           > 50 65 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001345F0C5E30, 16 bytes long.
 Data: <(e _4           > 28 65 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001345F0C5C00, 16 bytes long.
 Data: < e _4           > 00 65 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001345F0C5CA0, 16 bytes long.
 Data: <&#160;  _4           > A0 08 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001345F0C08A0, 40 bytes long.
 Data: <&#160;\ _4   p &#208;`4   > A0 5C 0C 5F 34 01 00 00 70 8D D0 60 34 01 00 00 
{262} normal block at 0x000001345F0C6330, 16 bytes long.
 Data: <&#224;d _4           > E0 64 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001345F0C61A0, 16 bytes long.
 Data: <&#184;d _4           > B8 64 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001345F0C1290, 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 0x000001345F0C63D0, 16 bytes long.
 Data: < d _4           > 90 64 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001345F0C6490, 992 bytes long.
 Data: <&#208;c _4      _4   > D0 63 0C 5F 34 01 00 00 90 12 0C 5F 34 01 00 00 
{94} normal block at 0x000001345F0C1650, 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 0x000001345F0BD720, 16 bytes long.
 Data: <   _4           > 80 02 0C 5F 34 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001345F0C0280, 40 bytes long.
 Data: < &#215; _4   P  _4   > 20 D7 0B 5F 34 01 00 00 50 16 0C 5F 34 01 00 00 
{71} normal block at 0x000001345F0BD6D0, 16 bytes long.
 Data: < &#234;% &#246;           > 80 EA 25 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001345F0BDB80, 16 bytes long.
 Data: <@&#233;% &#246;           > 40 E9 25 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001345F0BDEA0, 16 bytes long.
 Data: <&#248;W" &#246;           > F8 57 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001345F0BDE50, 16 bytes long.
 Data: <&#216;W" &#246;           > D8 57 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001345F0BD3B0, 16 bytes long.
 Data: <P " &#246;           > 50 04 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001345F0BD680, 16 bytes long.
 Data: <0 " &#246;           > 30 04 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001345F0BD4A0, 16 bytes long.
 Data: <&#224; " &#246;           > E0 02 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001345F0BD270, 16 bytes long.
 Data: <  " &#246;           > 10 04 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001345F0BD220, 16 bytes long.
 Data: <p " &#246;           > 70 04 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001345F0BD130, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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