Task 38679358

Name test_363-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND1539_0
Workunit 31621134
Created 26 Oct 2026, 20:16:40 UTC
Sent 26 Oct 2026, 20:16:47 UTC
Report deadline 31 Oct 2026, 20:16:47 UTC
Received 26 Oct 2026, 20:48:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597137
Run time 30 min 19 sec
CPU time 27 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.53 MB
Peak swap size 8.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:18:18 (28908): wrapper (7.9.26016): starting
15:18:18 (28908): 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
15:18:20 (28908): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:18:20 (28908): 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\20\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\20\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
15:47:29 (28908): C:/Windows/system32/cmd.exe exited; CPU time 1666.437500
15:47:29 (28908): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 32901149 bytes.
Dumping objects ->
{3835239} normal block at 0x00000256388918E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000025638891800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000025638891720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835206} normal block at 0x0000025638891AA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000025638891C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835164} normal block at 0x000002563A67B080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x000002563887F090, 255 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) : {3835150} normal block at 0x000002563888CD70, 8 bytes long.
 Data: <  >:V   > 00 00 3E 3A 56 02 00 00 
{3834551} normal block at 0x000002563887F310, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002563888CC80, 8 bytes long.
 Data: <@0y:V   > 40 30 79 3A 56 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002563887EA50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002563887A1F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000025638892830, 16 bytes long.
 Data: < 6&#137;8V           > 18 36 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025638892AB0, 16 bytes long.
 Data: <&#240;5&#137;8V           > F0 35 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002563888DB00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000256388923D0, 16 bytes long.
 Data: <&#200;5&#137;8V           > C8 35 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025638892C40, 16 bytes long.
 Data: <&#160;5&#137;8V           > A0 35 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025638892470, 16 bytes long.
 Data: <x5&#137;8V           > 78 35 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025638892FB0, 16 bytes long.
 Data: <P5&#137;8V           > 50 35 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025638891A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000025638892CE0, 16 bytes long.
 Data: <&#248;&#215;&#135;8V           > F8 D7 87 38 56 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002563888D500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000025638892EC0, 16 bytes long.
 Data: <&#208;&#215;&#135;8V           > D0 D7 87 38 56 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025638892BF0, 16 bytes long.
 Data: <&#168;&#215;&#135;8V           > A8 D7 87 38 56 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000256388925B0, 16 bytes long.
 Data: < &#215;&#135;8V           > 80 D7 87 38 56 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025638892560, 16 bytes long.
 Data: <X&#215;&#135;8V           > 58 D7 87 38 56 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000256388929C0, 16 bytes long.
 Data: <0&#215;&#135;8V           > 30 D7 87 38 56 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025638892E70, 16 bytes long.
 Data: < &#215;&#135;8V           > 08 D7 87 38 56 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002563888DF80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000256388931E0, 16 bytes long.
 Data: <&#224;&#214;&#135;8V           > E0 D6 87 38 56 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002563887D6E0, 320 bytes long.
 Data: <&#224;1&#137;8V    &#223; 8V   > E0 31 89 38 56 02 00 00 80 DF 88 38 56 02 00 00 
{269} normal block at 0x0000025638892E20, 16 bytes long.
 Data: <05&#137;8V           > 30 35 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000256388928D0, 16 bytes long.
 Data: < 5&#137;8V           > 08 35 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002563888E280, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000025638892650, 16 bytes long.
 Data: <&#224;4&#137;8V           > E0 34 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002563888D3E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000025638893050, 16 bytes long.
 Data: <(4&#137;8V           > 28 34 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000256388927E0, 16 bytes long.
 Data: < 4&#137;8V           > 00 34 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025638893230, 16 bytes long.
 Data: <&#216;3&#137;8V           > D8 33 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000256388930F0, 16 bytes long.
 Data: <&#176;3&#137;8V           > B0 33 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025638892600, 16 bytes long.
 Data: < 3&#137;8V           > 88 33 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025638892B00, 16 bytes long.
 Data: <`3&#137;8V           > 60 33 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025638892790, 16 bytes long.
 Data: <  &#137;8V           > 10 1B 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025638891B10, 40 bytes long.
 Data: < '&#137;8V    &#176;g:V   > 90 27 89 38 56 02 00 00 80 B0 67 3A 56 02 00 00 
{255} normal block at 0x0000025638892D30, 16 bytes long.
 Data: <@3&#137;8V           > 40 33 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025638892970, 16 bytes long.
 Data: < 3&#137;8V           > 18 33 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002563888D680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000025638892C90, 16 bytes long.
 Data: <&#240;2&#137;8V           > F0 32 89 38 56 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000256388932F0, 992 bytes long.
 Data: < ,&#137;8V    &#214; 8V   > 90 2C 89 38 56 02 00 00 80 D6 88 38 56 02 00 00 
{87} normal block at 0x000002563888D5C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002563888C960, 16 bytes long.
 Data: <&#160;&#174;&#135;8V           > A0 AE 87 38 56 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002563887AEA0, 40 bytes long.
 Data: <`&#201; 8V   &#192;&#213; 8V   > 60 C9 88 38 56 02 00 00 C0 D5 88 38 56 02 00 00 
{64} normal block at 0x000002563888CB90, 16 bytes long.
 Data: < &#234; &#138;&#247;           > 80 EA 81 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002563888D040, 16 bytes long.
 Data: <@&#233; &#138;&#247;           > 40 E9 81 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002563888C6E0, 16 bytes long.
 Data: <&#248;W~&#138;&#247;           > F8 57 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002563888C780, 16 bytes long.
 Data: <&#216;W~&#138;&#247;           > D8 57 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002563888CF00, 16 bytes long.
 Data: <P ~&#138;&#247;           > 50 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002563888CB40, 16 bytes long.
 Data: <0 ~&#138;&#247;           > 30 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002563888C8C0, 16 bytes long.
 Data: <&#224; ~&#138;&#247;           > E0 02 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002563888C5A0, 16 bytes long.
 Data: <  ~&#138;&#247;           > 10 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002563888CC30, 16 bytes long.
 Data: <p ~&#138;&#247;           > 70 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002563888D090, 16 bytes long.
 Data: < &#192;|&#138;&#247;           > 18 C0 7C 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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