Task 38605562

Name tnks2_A21_A15_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND4315_0
Workunit 31559426
Created 13 Apr 2026, 21:02:41 UTC
Sent 13 Apr 2026, 21:02:46 UTC
Report deadline 18 Apr 2026, 21:02:46 UTC
Received 14 Apr 2026, 13:11:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 3 hours 19 min 32 sec
CPU time 3 hours 19 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 530.07 MB
Peak swap size 12.78 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:06:15 (51896): wrapper (7.9.26016): starting
11:06:15 (51896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A15_0.pdb
QB_A21_A15_0.xml
QB_A21_A15.inpcrd
QB_A21_A15_input.yaml
QB_A21_A15.pdb
QB_A21_A15.prmtop
QB_A21_A15_sys.xml
run.bat
run.sh
11:06:16 (51896): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:06:16 (51896): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
15:08:54 (51896): C:/Windows/system32/cmd.exe exited; CPU time 11972.765625
15:08:54 (51896): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 451672325 bytes.
Dumping objects ->
{3835556} normal block at 0x00000211483774A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x000002114A168990, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x000002114A168A50, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x000002114A168930, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x000002114A1689F0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x0000021148377350, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x00000211483CD7F0, 140 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) : {3835467} normal block at 0x000002114836F650, 8 bytes long.
 Data: <  &#226;I    > 00 00 E2 49 11 02 00 00 
{3834691} normal block at 0x00000211483CD990, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002114836FB50, 8 bytes long.
 Data: <&#208;d J    > D0 64 17 4A 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000211483639A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021148361490, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021148378420, 16 bytes long.
 Data: <8*7H            > 38 2A 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000211483783D0, 16 bytes long.
 Data: < *7H            > 10 2A 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021148373C60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000211483779D0, 16 bytes long.
 Data: <&#232;)7H            > E8 29 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021148378290, 16 bytes long.
 Data: <&#192;)7H            > C0 29 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021148377B10, 16 bytes long.
 Data: < )7H            > 98 29 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021148377D40, 16 bytes long.
 Data: <p)7H            > 70 29 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021148377200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000211483780B0, 16 bytes long.
 Data: <&#200;&#180;5H            > C8 B4 35 48 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021148373780, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000021148377C00, 16 bytes long.
 Data: <&#160;&#180;5H            > A0 B4 35 48 11 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021148377750, 16 bytes long.
 Data: <x&#180;5H            > 78 B4 35 48 11 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021148377CF0, 16 bytes long.
 Data: <P&#180;5H            > 50 B4 35 48 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021148377840, 16 bytes long.
 Data: <(&#180;5H            > 28 B4 35 48 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021148378060, 16 bytes long.
 Data: < &#180;5H            > 00 B4 35 48 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021148377A70, 16 bytes long.
 Data: <&#216;&#179;5H            > D8 B3 35 48 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021148373840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021148377700, 16 bytes long.
 Data: <&#176;&#179;5H            > B0 B3 35 48 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002114835B3B0, 320 bytes long.
 Data: < w7H    @87H    > 00 77 37 48 11 02 00 00 40 38 37 48 11 02 00 00 
{277} normal block at 0x0000021148377AC0, 16 bytes long.
 Data: <P)7H            > 50 29 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021148377ED0, 16 bytes long.
 Data: <()7H            > 28 29 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021148373B40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000211483781F0, 16 bytes long.
 Data: < )7H            > 00 29 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021148372FA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021148377E80, 16 bytes long.
 Data: <H(7H            > 48 28 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021148378510, 16 bytes long.
 Data: < (7H            > 20 28 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021148377A20, 16 bytes long.
 Data: <&#248;'7H            > F8 27 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021148378600, 16 bytes long.
 Data: <&#208;'7H            > D0 27 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000211483784C0, 16 bytes long.
 Data: <&#168;'7H            > A8 27 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021148377FC0, 16 bytes long.
 Data: < '7H            > 80 27 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000211483781A0, 16 bytes long.
 Data: < u7H            > 10 75 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021148377510, 40 bytes long.
 Data: <&#160; 7H    Ps7H    > A0 81 37 48 11 02 00 00 50 73 37 48 11 02 00 00 
{263} normal block at 0x0000021148378380, 16 bytes long.
 Data: <`'7H            > 60 27 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021148378150, 16 bytes long.
 Data: <8'7H            > 38 27 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021148372F40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000021148378650, 16 bytes long.
 Data: < '7H            > 10 27 37 48 11 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021148372710, 992 bytes long.
 Data: <P&#134;7H    @/7H    > 50 86 37 48 11 02 00 00 40 2F 37 48 11 02 00 00 
{95} normal block at 0x00000211483736C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002114836FCE0, 16 bytes long.
 Data: < &#223;5H            > 20 DF 35 48 11 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002114835DF20, 40 bytes long.
 Data: <&#224;&#252;6H    &#192;67H    > E0 FC 36 48 11 02 00 00 C0 36 37 48 11 02 00 00 
{72} normal block at 0x000002114836FC90, 16 bytes long.
 Data: < &#234;?g&#246;           > 80 EA 3F 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002114836F1A0, 16 bytes long.
 Data: <@&#233;?g&#246;           > 40 E9 3F 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002114836FC40, 16 bytes long.
 Data: <&#248;W<g&#246;           > F8 57 3C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002114836F9C0, 16 bytes long.
 Data: <&#216;W<g&#246;           > D8 57 3C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002114836F100, 16 bytes long.
 Data: <P <g&#246;           > 50 04 3C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002114836F240, 16 bytes long.
 Data: <0 <g&#246;           > 30 04 3C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021148370000, 16 bytes long.
 Data: <&#224; <g&#246;           > E0 02 3C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002114836F7E0, 16 bytes long.
 Data: <  <g&#246;           > 10 04 3C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002114836FE20, 16 bytes long.
 Data: <p <g&#246;           > 70 04 3C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002114836FFB0, 16 bytes long.
 Data: < &#192;:g&#246;           > 18 C0 3A 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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