Task 38684318

Name test_228-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND2923_0
Workunit 31625837
Created 27 Oct 2026, 15:48:20 UTC
Sent 27 Oct 2026, 15:48:23 UTC
Report deadline 1 Nov 2026, 15:48:23 UTC
Received 27 Oct 2026, 20:15:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 477993
Run time 1 hours 28 min 8 sec
CPU time 1 hours 15 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,883.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 649.64 MB
Peak swap size 5.28 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:50:11 (25156): wrapper (7.9.26016): starting
19:50:11 (25156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
19:50:15 (25156): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:50:15 (25156): 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\0\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\0\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:15:01 (25156): C:/Windows/system32/cmd.exe exited; CPU time 4552.671875
21:15:01 (25156): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 87132593 bytes.
Dumping objects ->
{3835224} normal block at 0x000001D1BD5833C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001D1BB825AD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001D1BB825D70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x000001D1BB826160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001D1BB826010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x000001D1BD4F8790, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x000001D1BB87F0F0, 141 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) : {3835135} normal block at 0x000001D1BB821D00, 8 bytes long.
 Data: <  &#223;&#187;&#209;   > 00 00 DF BB D1 01 00 00 
{3834537} normal block at 0x000001D1BB87EC10, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001D1BB821670, 8 bytes long.
 Data: <&#176;&#218; &#187;&#209;   > B0 DA 8F BB D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D1BB817000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D1BB8184C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001D1BB827270, 16 bytes long.
 Data: <xg&#130;&#187;&#209;           > 78 67 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D1BB826960, 16 bytes long.
 Data: <Pg&#130;&#187;&#209;           > 50 67 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D1BB8213A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001D1BB8274F0, 16 bytes long.
 Data: <(g&#130;&#187;&#209;           > 28 67 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D1BB8271D0, 16 bytes long.
 Data: < g&#130;&#187;&#209;           > 00 67 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D1BB826D70, 16 bytes long.
 Data: <&#216;f&#130;&#187;&#209;           > D8 66 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D1BB826C30, 16 bytes long.
 Data: <&#176;f&#130;&#187;&#209;           > B0 66 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D1BB825DE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001D1BB826B90, 16 bytes long.
 Data: < &#200; &#187;&#209;           > 18 C8 80 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D1BB820C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001D1BB827540, 16 bytes long.
 Data: <&#240;&#199; &#187;&#209;           > F0 C7 80 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D1BB8273B0, 16 bytes long.
 Data: <&#200;&#199; &#187;&#209;           > C8 C7 80 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D1BB8269B0, 16 bytes long.
 Data: <&#160;&#199; &#187;&#209;           > A0 C7 80 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D1BB826F00, 16 bytes long.
 Data: <x&#199; &#187;&#209;           > 78 C7 80 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D1BB827220, 16 bytes long.
 Data: <P&#199; &#187;&#209;           > 50 C7 80 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D1BB826E60, 16 bytes long.
 Data: <(&#199; &#187;&#209;           > 28 C7 80 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D1BB8212E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001D1BB8277C0, 16 bytes long.
 Data: < &#199; &#187;&#209;           > 00 C7 80 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D1BB80C700, 320 bytes long.
 Data: <&#192;w&#130;&#187;&#209;   &#224; &#130;&#187;&#209;   > C0 77 82 BB D1 01 00 00 E0 12 82 BB D1 01 00 00 
{273} normal block at 0x000001D1BB8268C0, 16 bytes long.
 Data: < f&#130;&#187;&#209;           > 90 66 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D1BB826910, 16 bytes long.
 Data: <hf&#130;&#187;&#209;           > 68 66 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D1BB821160, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001D1BB827360, 16 bytes long.
 Data: <@f&#130;&#187;&#209;           > 40 66 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D1BB821400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001D1BB827310, 16 bytes long.
 Data: < e&#130;&#187;&#209;           > 88 65 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D1BB8274A0, 16 bytes long.
 Data: <`e&#130;&#187;&#209;           > 60 65 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D1BB827180, 16 bytes long.
 Data: <8e&#130;&#187;&#209;           > 38 65 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D1BB826A50, 16 bytes long.
 Data: < e&#130;&#187;&#209;           > 10 65 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D1BB826FA0, 16 bytes long.
 Data: <&#232;d&#130;&#187;&#209;           > E8 64 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D1BB821710, 16 bytes long.
 Data: <&#192;d&#130;&#187;&#209;           > C0 64 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D1BB8219E0, 16 bytes long.
 Data: < `&#130;&#187;&#209;           > 80 60 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D1BB826080, 40 bytes long.
 Data: <&#224; &#130;&#187;&#209;    &#135;O&#189;&#209;   > E0 19 82 BB D1 01 00 00 90 87 4F BD D1 01 00 00 
{259} normal block at 0x000001D1BB8215D0, 16 bytes long.
 Data: <&#160;d&#130;&#187;&#209;           > A0 64 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D1BB822390, 16 bytes long.
 Data: <xd&#130;&#187;&#209;           > 78 64 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D1BB821220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001D1BB822340, 16 bytes long.
 Data: <Pd&#130;&#187;&#209;           > 50 64 82 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D1BB826450, 992 bytes long.
 Data: <@#&#130;&#187;&#209;     &#130;&#187;&#209;   > 40 23 82 BB D1 01 00 00 20 12 82 BB D1 01 00 00 
{91} normal block at 0x000001D1BB820B60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001D1BB821E90, 16 bytes long.
 Data: <0&#201; &#187;&#209;           > 30 C9 80 BB D1 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D1BB80C930, 40 bytes long.
 Data: <  &#130;&#187;&#209;   ` &#130;&#187;&#209;   > 90 1E 82 BB D1 01 00 00 60 0B 82 BB D1 01 00 00 
{68} normal block at 0x000001D1BB8224D0, 16 bytes long.
 Data: < &#234;q&#216;&#246;           > 80 EA 71 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D1BB822430, 16 bytes long.
 Data: <@&#233;q&#216;&#246;           > 40 E9 71 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D1BB821A80, 16 bytes long.
 Data: <&#248;Wn&#216;&#246;           > F8 57 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D1BB821B20, 16 bytes long.
 Data: <&#216;Wn&#216;&#246;           > D8 57 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D1BB821C60, 16 bytes long.
 Data: <P n&#216;&#246;           > 50 04 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D1BB8218F0, 16 bytes long.
 Data: <0 n&#216;&#246;           > 30 04 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D1BB821620, 16 bytes long.
 Data: <&#224; n&#216;&#246;           > E0 02 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D1BB821DA0, 16 bytes long.
 Data: <  n&#216;&#246;           > 10 04 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D1BB821BC0, 16 bytes long.
 Data: <p n&#216;&#246;           > 70 04 6E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D1BB821800, 16 bytes long.
 Data: < &#192;l&#216;&#246;           > 18 C0 6C D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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