Task 38621075

Name tnks2_A15_A17_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND1423_1
Workunit 31561923
Created 19 Apr 2026, 17:48:54 UTC
Sent 19 Apr 2026, 17:48:57 UTC
Report deadline 24 Apr 2026, 17:48:57 UTC
Received 20 Apr 2026, 11:00:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642776
Run time 3 hours 41 min 21 sec
CPU time 3 hours 41 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,078.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 571.98 MB
Peak swap size 12.77 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:52:13 (9856): wrapper (7.9.26016): starting
19:52:13 (9856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
19:52:14 (9856): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:52:14 (9856): 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\1\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\1\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
23:30:09 (9856): C:/Windows/system32/cmd.exe exited; CPU time 13281.156250
23:30:09 (9856): 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: 200517787 bytes.
Dumping objects ->
{3835318} normal block at 0x000001825ECCDF50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001825ECCD8C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001825ECCDE70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x000001825ECCE3B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001825C545120, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x000001825ED1A730, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001825ED2ED70, 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) : {3835229} normal block at 0x000001825C539790, 8 bytes long.
 Data: <   \&#130;   > 00 00 8D 5C 82 01 00 00 
{3834583} normal block at 0x000001825ED2F710, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001825C539A10, 8 bytes long.
 Data: <&#176;&#159;V\&#130;   > B0 9F 56 5C 82 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001825C531C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001825C53A460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001825C546860, 16 bytes long.
 Data: <XuT\&#130;           > 58 75 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001825C5471C0, 16 bytes long.
 Data: <0uT\&#130;           > 30 75 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001825C542680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001825C546AE0, 16 bytes long.
 Data: < uT\&#130;           > 08 75 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001825C546590, 16 bytes long.
 Data: <&#224;tT\&#130;           > E0 74 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001825C546540, 16 bytes long.
 Data: <&#184;tT\&#130;           > B8 74 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001825C546F90, 16 bytes long.
 Data: < tT\&#130;           > 90 74 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001825C544B70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001825C5464F0, 16 bytes long.
 Data: <x S\&#130;           > 78 07 53 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001825C542CE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001825C546F40, 16 bytes long.
 Data: <P S\&#130;           > 50 07 53 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001825C546450, 16 bytes long.
 Data: <( S\&#130;           > 28 07 53 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001825C547080, 16 bytes long.
 Data: <  S\&#130;           > 00 07 53 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001825C546360, 16 bytes long.
 Data: <&#216; S\&#130;           > D8 06 53 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001825C5462C0, 16 bytes long.
 Data: <&#176; S\&#130;           > B0 06 53 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001825C546E00, 16 bytes long.
 Data: <  S\&#130;           > 88 06 53 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001825C542C80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001825C546270, 16 bytes long.
 Data: <` S\&#130;           > 60 06 53 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001825C530660, 320 bytes long.
 Data: <pbT\&#130;    ,T\&#130;   > 70 62 54 5C 82 01 00 00 80 2C 54 5C 82 01 00 00 
{280} normal block at 0x000001825C5465E0, 16 bytes long.
 Data: <ptT\&#130;           > 70 74 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001825C546FE0, 16 bytes long.
 Data: <HtT\&#130;           > 48 74 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001825C542BC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001825C5463B0, 16 bytes long.
 Data: < tT\&#130;           > 20 74 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001825C5425C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001825C546DB0, 16 bytes long.
 Data: <hsT\&#130;           > 68 73 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001825C546EF0, 16 bytes long.
 Data: <@sT\&#130;           > 40 73 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001825C546630, 16 bytes long.
 Data: < sT\&#130;           > 18 73 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001825C547120, 16 bytes long.
 Data: <&#240;rT\&#130;           > F0 72 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001825C546310, 16 bytes long.
 Data: <&#200;rT\&#130;           > C8 72 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001825C5469F0, 16 bytes long.
 Data: <&#160;rT\&#130;           > A0 72 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001825C546900, 16 bytes long.
 Data: <&#240;NT\&#130;           > F0 4E 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001825C544EF0, 40 bytes long.
 Data: < iT\&#130;   0&#167;&#209;^&#130;   > 00 69 54 5C 82 01 00 00 30 A7 D1 5E 82 01 00 00 
{266} normal block at 0x000001825C546D60, 16 bytes long.
 Data: < rT\&#130;           > 80 72 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001825C546810, 16 bytes long.
 Data: <XrT\&#130;           > 58 72 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001825C542B00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001825C546770, 16 bytes long.
 Data: <0rT\&#130;           > 30 72 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001825C547230, 992 bytes long.
 Data: <pgT\&#130;    +T\&#130;   > 70 67 54 5C 82 01 00 00 00 2B 54 5C 82 01 00 00 
{98} normal block at 0x000001825C5429E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001825C539560, 16 bytes long.
 Data: <&#224;KT\&#130;           > E0 4B 54 5C 82 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001825C544BE0, 40 bytes long.
 Data: <`&#149;S\&#130;   &#224;)T\&#130;   > 60 95 53 5C 82 01 00 00 E0 29 54 5C 82 01 00 00 
{75} normal block at 0x000001825C539470, 16 bytes long.
 Data: < &#234;V-&#246;           > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001825C539510, 16 bytes long.
 Data: <@&#233;V-&#246;           > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001825C539D80, 16 bytes long.
 Data: <&#248;WS-&#246;           > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001825C539AB0, 16 bytes long.
 Data: <&#216;WS-&#246;           > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001825C539100, 16 bytes long.
 Data: <P S-&#246;           > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001825C539650, 16 bytes long.
 Data: <0 S-&#246;           > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001825C539B50, 16 bytes long.
 Data: <&#224; S-&#246;           > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001825C539420, 16 bytes long.
 Data: <  S-&#246;           > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001825C5393D0, 16 bytes long.
 Data: <p S-&#246;           > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001825C539010, 16 bytes long.
 Data: < &#192;Q-&#246;           > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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