Task 38687497

Name test_803-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND8253_0
Workunit 31628884
Created 28 Oct 2026, 8:09:26 UTC
Sent 28 Oct 2026, 8:09:30 UTC
Report deadline 2 Nov 2026, 8:09:30 UTC
Received 28 Oct 2026, 9:58:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 1 hours 48 min 23 sec
CPU time 1 hours 41 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,238.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.25 MB
Peak swap size 6.72 GB
Peak disk usage 4.14 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:13:56 (12880): wrapper (7.9.26016): starting
04:13:56 (12880): 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
04:13:58 (12880): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:13:58 (12880): 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\12\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\12\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
05:58:23 (12880): C:/Windows/system32/cmd.exe exited; CPU time 6110.406250
05:58:23 (12880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 77943391 bytes.
Dumping objects ->
{3835209} normal block at 0x0000013902E678C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000013902E675B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000013902E67310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x0000013902E672A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000013902E67230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x00000139049F3C80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835123} normal block at 0x0000013904A0D4F0, 102 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) : {3835120} normal block at 0x0000013902E365C0, 8 bytes long.
 Data: <  &#221; 9   > 00 00 DD 02 39 01 00 00 
{3834523} normal block at 0x0000013904A0CF70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000013902E36DE0, 8 bytes long.
 Data: <@ &#230; 9   > 40 98 E6 02 39 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000013902E42B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013902E2B4F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000013902E441A0, 16 bytes long.
 Data: <XM&#228; 9           > 58 4D E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013902E43BB0, 16 bytes long.
 Data: <0M&#228; 9           > 30 4D E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013902E3CAE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000013902E44560, 16 bytes long.
 Data: < M&#228; 9           > 08 4D E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013902E440B0, 16 bytes long.
 Data: <&#224;L&#228; 9           > E0 4C E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013902E446F0, 16 bytes long.
 Data: <&#184;L&#228; 9           > B8 4C E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013902E43D40, 16 bytes long.
 Data: < L&#228; 9           > 90 4C E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013902E3B250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000013902E44240, 16 bytes long.
 Data: <X&#194;&#227; 9           > 58 C2 E3 02 39 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013902E3C720, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000013902E44740, 16 bytes long.
 Data: <0&#194;&#227; 9           > 30 C2 E3 02 39 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013902E43C50, 16 bytes long.
 Data: < &#194;&#227; 9           > 08 C2 E3 02 39 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013902E448D0, 16 bytes long.
 Data: <&#224;&#193;&#227; 9           > E0 C1 E3 02 39 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013902E43FC0, 16 bytes long.
 Data: <&#184;&#193;&#227; 9           > B8 C1 E3 02 39 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013902E43CF0, 16 bytes long.
 Data: < &#193;&#227; 9           > 90 C1 E3 02 39 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013902E44650, 16 bytes long.
 Data: <h&#193;&#227; 9           > 68 C1 E3 02 39 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013902E3C840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000013902E446A0, 16 bytes long.
 Data: <@&#193;&#227; 9           > 40 C1 E3 02 39 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013902E3C140, 320 bytes long.
 Data: <&#160;F&#228; 9   @&#200;&#227; 9   > A0 46 E4 02 39 01 00 00 40 C8 E3 02 39 01 00 00 
{268} normal block at 0x0000013902E44010, 16 bytes long.
 Data: <pL&#228; 9           > 70 4C E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013902E44830, 16 bytes long.
 Data: <HL&#228; 9           > 48 4C E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013902E3C9C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000013902E44060, 16 bytes long.
 Data: < L&#228; 9           > 20 4C E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013902E3D2C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000013902E43CA0, 16 bytes long.
 Data: <hK&#228; 9           > 68 4B E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013902E43B10, 16 bytes long.
 Data: <@K&#228; 9           > 40 4B E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013902E43DE0, 16 bytes long.
 Data: < K&#228; 9           > 18 4B E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013902E44600, 16 bytes long.
 Data: <&#240;J&#228; 9           > F0 4A E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013902E44790, 16 bytes long.
 Data: <&#200;J&#228; 9           > C8 4A E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013902E44380, 16 bytes long.
 Data: <&#160;J&#228; 9           > A0 4A E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013902E44100, 16 bytes long.
 Data: <p&#177;&#227; 9           > 70 B1 E3 02 39 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000013902E3B170, 40 bytes long.
 Data: < A&#228; 9    <&#159; 9   > 00 41 E4 02 39 01 00 00 80 3C 9F 04 39 01 00 00 
{254} normal block at 0x0000013902E443D0, 16 bytes long.
 Data: < J&#228; 9           > 80 4A E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000013902E43F20, 16 bytes long.
 Data: <XJ&#228; 9           > 58 4A E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000013902E3C960, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000013902E43E30, 16 bytes long.
 Data: <0J&#228; 9           > 30 4A E4 02 39 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000013902E44A30, 992 bytes long.
 Data: <0>&#228; 9   `&#201;&#227; 9   > 30 3E E4 02 39 01 00 00 60 C9 E3 02 39 01 00 00 
{86} normal block at 0x0000013902E3CD20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000013902E36A20, 16 bytes long.
 Data: < &#180;&#227; 9           > 10 B4 E3 02 39 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000013902E3B410, 40 bytes long.
 Data: < j&#227; 9    &#205;&#227; 9   > 20 6A E3 02 39 01 00 00 20 CD E3 02 39 01 00 00 
{63} normal block at 0x0000013902E36930, 16 bytes long.
 Data: < &#234;h&#188;&#246;           > 80 EA 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013902E36570, 16 bytes long.
 Data: <@&#233;h&#188;&#246;           > 40 E9 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013902E36A70, 16 bytes long.
 Data: <&#248;We&#188;&#246;           > F8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013902E36D40, 16 bytes long.
 Data: <&#216;We&#188;&#246;           > D8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013902E367F0, 16 bytes long.
 Data: <P e&#188;&#246;           > 50 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000013902E368E0, 16 bytes long.
 Data: <0 e&#188;&#246;           > 30 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000013902E36660, 16 bytes long.
 Data: <&#224; e&#188;&#246;           > E0 02 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000013902E36610, 16 bytes long.
 Data: <  e&#188;&#246;           > 10 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000013902E36BB0, 16 bytes long.
 Data: <p e&#188;&#246;           > 70 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000013902E36700, 16 bytes long.
 Data: < &#192;c&#188;&#246;           > 18 C0 63 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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