Task 38624166

Name tnks2_A25_A11_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND6307_0
Workunit 31574642
Created 22 Apr 2026, 13:44:48 UTC
Sent 22 Apr 2026, 13:44:53 UTC
Report deadline 27 Apr 2026, 13:44:53 UTC
Received 22 Apr 2026, 19:19:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 3 hours 43 min 18 sec
CPU time 3 hours 43 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 541.46 MB
Peak swap size 12.92 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:36:42 (26236): wrapper (7.9.26016): starting
08:36:42 (26236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A11_0.pdb
QB_A25_A11_0.xml
QB_A25_A11.inpcrd
QB_A25_A11_input.yaml
QB_A25_A11.pdb
QB_A25_A11.prmtop
QB_A25_A11_sys.xml
run.bat
run.sh
08:36:43 (26236): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:36:43 (26236): 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
12:18:52 (26236): C:/Windows/system32/cmd.exe exited; CPU time 13398.531250
12:18:52 (26236): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 174457417 bytes.
Dumping objects ->
{3835320} normal block at 0x000002C05A474D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000002C05A474EE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000002C05A475340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x000002C058574C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000002C058575330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000002C05A41C030, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000002C05859A310, 155 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) : {3835231} normal block at 0x000002C05856D4B0, 8 bytes long.
 Data: <  &#178;X&#192;   > 00 00 B2 58 C0 02 00 00 
{3834583} normal block at 0x000002C05859A690, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002C05856D190, 8 bytes long.
 Data: < &#235;"Z&#192;   > 80 EB 22 5A C0 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002C058560E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C0585623D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002C058575A70, 16 bytes long.
 Data: <(kWX&#192;           > 28 6B 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C058576150, 16 bytes long.
 Data: < kWX&#192;           > 00 6B 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C0585716D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002C0585765B0, 16 bytes long.
 Data: <&#216;jWX&#192;           > D8 6A 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C058575C50, 16 bytes long.
 Data: <&#176;jWX&#192;           > B0 6A 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C0585766A0, 16 bytes long.
 Data: < jWX&#192;           > 88 6A 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C0585760B0, 16 bytes long.
 Data: <`jWX&#192;           > 60 6A 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C058574FB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002C058576100, 16 bytes long.
 Data: <&#248;&#242;UX&#192;           > F8 F2 55 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C0585718B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002C058576290, 16 bytes long.
 Data: <&#208;&#242;UX&#192;           > D0 F2 55 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C058576060, 16 bytes long.
 Data: <&#168;&#242;UX&#192;           > A8 F2 55 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C058575D90, 16 bytes long.
 Data: < &#242;UX&#192;           > 80 F2 55 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C058575F20, 16 bytes long.
 Data: <X&#242;UX&#192;           > 58 F2 55 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C0585758E0, 16 bytes long.
 Data: <0&#242;UX&#192;           > 30 F2 55 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C058576330, 16 bytes long.
 Data: < &#242;UX&#192;           > 08 F2 55 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C058571850, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002C058576240, 16 bytes long.
 Data: <&#224;&#241;UX&#192;           > E0 F1 55 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C05855F1E0, 320 bytes long.
 Data: <@bWX&#192;   P WX&#192;   > 40 62 57 58 C0 02 00 00 50 18 57 58 C0 02 00 00 
{275} normal block at 0x000002C058575A20, 16 bytes long.
 Data: <@jWX&#192;           > 40 6A 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C058576740, 16 bytes long.
 Data: < jWX&#192;           > 18 6A 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C058570E30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002C058575890, 16 bytes long.
 Data: <&#240;iWX&#192;           > F0 69 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C0585715B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002C058575980, 16 bytes long.
 Data: <8iWX&#192;           > 38 69 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C058575F70, 16 bytes long.
 Data: < iWX&#192;           > 10 69 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C058576010, 16 bytes long.
 Data: <&#232;hWX&#192;           > E8 68 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C0585759D0, 16 bytes long.
 Data: <&#192;hWX&#192;           > C0 68 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C058575ED0, 16 bytes long.
 Data: < hWX&#192;           > 98 68 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C058575E80, 16 bytes long.
 Data: <phWX&#192;           > 70 68 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C058575930, 16 bytes long.
 Data: <&#240;MWX&#192;           > F0 4D 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C058574DF0, 40 bytes long.
 Data: <0YWX&#192;   0&#192;AZ&#192;   > 30 59 57 58 C0 02 00 00 30 C0 41 5A C0 02 00 00 
{261} normal block at 0x000002C058576560, 16 bytes long.
 Data: <PhWX&#192;           > 50 68 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C058575AC0, 16 bytes long.
 Data: <(hWX&#192;           > 28 68 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C0585717F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002C0585761A0, 16 bytes long.
 Data: < hWX&#192;           > 00 68 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C058576800, 992 bytes long.
 Data: <&#160;aWX&#192;   &#240; WX&#192;   > A0 61 57 58 C0 02 00 00 F0 17 57 58 C0 02 00 00 
{93} normal block at 0x000002C058571610, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002C05856D140, 16 bytes long.
 Data: < MWX&#192;           > 80 4D 57 58 C0 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002C058574D80, 40 bytes long.
 Data: <@&#209;VX&#192;     WX&#192;   > 40 D1 56 58 C0 02 00 00 10 16 57 58 C0 02 00 00 
{70} normal block at 0x000002C05856DAA0, 16 bytes long.
 Data: < &#234;&#227;&#135;&#247;           > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C05856D3C0, 16 bytes long.
 Data: <@&#233;&#227;&#135;&#247;           > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C05856DA50, 16 bytes long.
 Data: <&#248;W&#224;&#135;&#247;           > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C05856D780, 16 bytes long.
 Data: <&#216;W&#224;&#135;&#247;           > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C05856D640, 16 bytes long.
 Data: <P &#224;&#135;&#247;           > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C05856D460, 16 bytes long.
 Data: <0 &#224;&#135;&#247;           > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C05856D410, 16 bytes long.
 Data: <&#224; &#224;&#135;&#247;           > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C05856D320, 16 bytes long.
 Data: <  &#224;&#135;&#247;           > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C05856DDC0, 16 bytes long.
 Data: <p &#224;&#135;&#247;           > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C05856DD70, 16 bytes long.
 Data: < &#192;&#222;&#135;&#247;           > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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