Task 38605715

Name tnks2_A22_A23_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND6240_0
Workunit 31559551
Created 14 Apr 2026, 1:12:48 UTC
Sent 14 Apr 2026, 1:12:57 UTC
Report deadline 19 Apr 2026, 1:12:57 UTC
Received 14 Apr 2026, 16:36:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 3 hours 35 min 52 sec
CPU time 3 hours 26 min 25 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 540.46 MB
Peak swap size 12.78 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:24:33 (52652): wrapper (7.9.26016): starting
14:24:33 (52652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A23_0.pdb
QB_A22_A23_0.xml
QB_A22_A23.inpcrd
QB_A22_A23_input.yaml
QB_A22_A23.pdb
QB_A22_A23.prmtop
QB_A22_A23_sys.xml
run.bat
run.sh
14:24:34 (52652): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:24:34 (52652): 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\005\slots\4\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\005\slots\4\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
18:34:16 (52652): C:/Windows/system32/cmd.exe exited; CPU time 12385.000000
18:34:16 (52652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 480305479 bytes.
Dumping objects ->
{3835557} normal block at 0x0000024B9F384D00, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x0000024BA10C6980, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x0000024BA10C68C0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x0000024BA10C6800, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x0000024BA10C6680, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x0000024B9F384C20, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x0000024B9F3EA1F0, 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) : {3835468} normal block at 0x0000024B9F37DE80, 8 bytes long.
 Data: <  1&#159;K   > 00 00 31 9F 4B 02 00 00 
{3834691} normal block at 0x0000024B9F3E9F80, 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 0x0000024B9F37DCA0, 8 bytes long.
 Data: <0&#215;6&#159;K   > 30 D7 36 9F 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024B9F370C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024B9F371EE0, 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 0x0000024B9F385560, 16 bytes long.
 Data: <&#184;f8&#159;K           > B8 66 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024B9F385B00, 16 bytes long.
 Data: < f8&#159;K           > 90 66 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024B9F381320, 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 0x0000024B9F385F60, 16 bytes long.
 Data: <hf8&#159;K           > 68 66 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024B9F385510, 16 bytes long.
 Data: <@f8&#159;K           > 40 66 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024B9F385A10, 16 bytes long.
 Data: < f8&#159;K           > 18 66 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024B9F3854C0, 16 bytes long.
 Data: <&#240;e8&#159;K           > F0 65 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024B9F384E50, 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 0x0000024B9F386190, 16 bytes long.
 Data: <h 7&#159;K           > 68 07 37 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024B9F381740, 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 0x0000024B9F3857E0, 16 bytes long.
 Data: <@ 7&#159;K           > 40 07 37 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024B9F386050, 16 bytes long.
 Data: <  7&#159;K           > 18 07 37 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024B9F385A60, 16 bytes long.
 Data: <&#240; 7&#159;K           > F0 06 37 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024B9F385EC0, 16 bytes long.
 Data: <&#200; 7&#159;K           > C8 06 37 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024B9F3853D0, 16 bytes long.
 Data: <&#160; 7&#159;K           > A0 06 37 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024B9F3856A0, 16 bytes long.
 Data: <x 7&#159;K           > 78 06 37 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024B9F381500, 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 0x0000024B9F385F10, 16 bytes long.
 Data: <P 7&#159;K           > 50 06 37 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024B9F370650, 320 bytes long.
 Data: < _8&#159;K     8&#159;K   > 10 5F 38 9F 4B 02 00 00 00 15 38 9F 4B 02 00 00 
{277} normal block at 0x0000024B9F3858D0, 16 bytes long.
 Data: <&#208;e8&#159;K           > D0 65 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024B9F386320, 16 bytes long.
 Data: <&#168;e8&#159;K           > A8 65 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024B9F381080, 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 0x0000024B9F3862D0, 16 bytes long.
 Data: < e8&#159;K           > 80 65 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024B9F3816E0, 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 0x0000024B9F386280, 16 bytes long.
 Data: <&#200;d8&#159;K           > C8 64 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024B9F386230, 16 bytes long.
 Data: <&#160;d8&#159;K           > A0 64 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024B9F386000, 16 bytes long.
 Data: <xd8&#159;K           > 78 64 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024B9F385830, 16 bytes long.
 Data: <Pd8&#159;K           > 50 64 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024B9F385E70, 16 bytes long.
 Data: <(d8&#159;K           > 28 64 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024B9F385FB0, 16 bytes long.
 Data: < d8&#159;K           > 00 64 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024B9F385790, 16 bytes long.
 Data: <&#192;G8&#159;K           > C0 47 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024B9F3847C0, 40 bytes long.
 Data: < W8&#159;K    L8&#159;K   > 90 57 38 9F 4B 02 00 00 20 4C 38 9F 4B 02 00 00 
{263} normal block at 0x0000024B9F385BF0, 16 bytes long.
 Data: <&#224;c8&#159;K           > E0 63 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024B9F385DD0, 16 bytes long.
 Data: <&#184;c8&#159;K           > B8 63 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024B9F3815C0, 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 0x0000024B9F385470, 16 bytes long.
 Data: < c8&#159;K           > 90 63 38 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024B9F386390, 992 bytes long.
 Data: <pT8&#159;K   &#192; 8&#159;K   > 70 54 38 9F 4B 02 00 00 C0 15 38 9F 4B 02 00 00 
{95} normal block at 0x0000024B9F381560, 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 0x0000024B9F37D3E0, 16 bytes long.
 Data: <&#160;&#198;6&#159;K           > A0 C6 36 9F 4B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000024B9F36C6A0, 40 bytes long.
 Data: <&#224;&#211;7&#159;K   ` 8&#159;K   > E0 D3 37 9F 4B 02 00 00 60 15 38 9F 4B 02 00 00 
{72} normal block at 0x0000024B9F37D5C0, 16 bytes long.
 Data: < &#234; ^&#246;           > 80 EA 00 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024B9F37DC50, 16 bytes long.
 Data: <@&#233; ^&#246;           > 40 E9 00 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024B9F37D610, 16 bytes long.
 Data: <&#248;W&#253;]&#246;           > F8 57 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024B9F37CFD0, 16 bytes long.
 Data: <&#216;W&#253;]&#246;           > D8 57 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024B9F37DA70, 16 bytes long.
 Data: <P &#253;]&#246;           > 50 04 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024B9F37D340, 16 bytes long.
 Data: <0 &#253;]&#246;           > 30 04 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024B9F37D250, 16 bytes long.
 Data: <&#224; &#253;]&#246;           > E0 02 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024B9F37D890, 16 bytes long.
 Data: <  &#253;]&#246;           > 10 04 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024B9F37DA20, 16 bytes long.
 Data: <p &#253;]&#246;           > 70 04 FD 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024B9F37D1B0, 16 bytes long.
 Data: < &#192;&#251;]&#246;           > 18 C0 FB 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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