Task 38677149

Name test_576-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND2796_0
Workunit 31619032
Created 26 Oct 2026, 13:26:46 UTC
Sent 26 Oct 2026, 13:26:52 UTC
Report deadline 31 Oct 2026, 13:26:52 UTC
Received 26 Oct 2026, 14:33:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 527233
Run time 1 hours 5 min 35 sec
CPU time 1 hours 1 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,394.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.07 MB
Peak swap size 6.85 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:27:57 (2312): wrapper (7.9.26016): starting
09:27:57 (2312): 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
09:27:58 (2312): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:27:58 (2312): 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\13\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\13\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
10:32:33 (2312): C:/Windows/system32/cmd.exe exited; CPU time 3707.546875
10:32:33 (2312): 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: 49133211 bytes.
Dumping objects ->
{3835219} normal block at 0x000001BB8F80B090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001BB8F80A990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001BB8F80A680, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001BB8F80B020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001BB8DC0C290, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001BB8F853690, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001BB8F86CC00, 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) : {3835130} normal block at 0x000001BB8DC07220, 8 bytes long.
 Data: <  &#187; &#187;   > 00 00 BB 8D BB 01 00 00 
{3834526} normal block at 0x000001BB8F86CB50, 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 0x000001BB8DC07EA0, 8 bytes long.
 Data: < )&#142; &#187;   > 20 29 8E 8F BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001BB8DC10DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BB8DBFB140, 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 0x000001BB8DC12300, 16 bytes long.
 Data: < D&#193; &#187;           > 08 44 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BB8DC122B0, 16 bytes long.
 Data: <&#224;C&#193; &#187;           > E0 43 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BB8DC0DAD0, 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 0x000001BB8DC12260, 16 bytes long.
 Data: <&#184;C&#193; &#187;           > B8 43 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BB8DC126C0, 16 bytes long.
 Data: < C&#193; &#187;           > 90 43 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BB8DC121C0, 16 bytes long.
 Data: <hC&#193; &#187;           > 68 43 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BB8DC12030, 16 bytes long.
 Data: <@C&#193; &#187;           > 40 43 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BB8DC0BFF0, 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 0x000001BB8DC11F90, 16 bytes long.
 Data: < \&#191; &#187;           > 08 5C BF 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BB8DC0D770, 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 0x000001BB8DC12670, 16 bytes long.
 Data: <&#224;[&#191; &#187;           > E0 5B BF 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BB8DC12C10, 16 bytes long.
 Data: <&#184;[&#191; &#187;           > B8 5B BF 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BB8DC12760, 16 bytes long.
 Data: < [&#191; &#187;           > 90 5B BF 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BB8DC11F40, 16 bytes long.
 Data: <h[&#191; &#187;           > 68 5B BF 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BB8DC12BC0, 16 bytes long.
 Data: <@[&#191; &#187;           > 40 5B BF 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BB8DC11EA0, 16 bytes long.
 Data: < [&#191; &#187;           > 18 5B BF 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BB8DC0D7D0, 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 0x000001BB8DC12580, 16 bytes long.
 Data: <&#240;Z&#191; &#187;           > F0 5A BF 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BB8DBF5AF0, 320 bytes long.
 Data: < %&#193; &#187;   &#208;&#215;&#192; &#187;   > 80 25 C1 8D BB 01 00 00 D0 D7 C0 8D BB 01 00 00 
{268} normal block at 0x000001BB8DC11D60, 16 bytes long.
 Data: < C&#193; &#187;           > 20 43 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BB8DC12B70, 16 bytes long.
 Data: <&#248;B&#193; &#187;           > F8 42 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BB8DC0D410, 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 0x000001BB8DC125D0, 16 bytes long.
 Data: <&#208;B&#193; &#187;           > D0 42 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BB8DC0DA70, 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 0x000001BB8DC127B0, 16 bytes long.
 Data: < B&#193; &#187;           > 18 42 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BB8DC11E50, 16 bytes long.
 Data: <&#240;A&#193; &#187;           > F0 41 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BB8DC12620, 16 bytes long.
 Data: <&#200;A&#193; &#187;           > C8 41 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BB8DC12AD0, 16 bytes long.
 Data: <&#160;A&#193; &#187;           > A0 41 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BB8DC11EF0, 16 bytes long.
 Data: <xA&#193; &#187;           > 78 41 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BB8DC12210, 16 bytes long.
 Data: <PA&#193; &#187;           > 50 41 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BB8DC12120, 16 bytes long.
 Data: < &#191;&#192; &#187;           > 10 BF C0 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BB8DC0BF10, 40 bytes long.
 Data: < !&#193; &#187;    6&#133; &#187;   > 20 21 C1 8D BB 01 00 00 90 36 85 8F BB 01 00 00 
{254} normal block at 0x000001BB8DC12530, 16 bytes long.
 Data: <0A&#193; &#187;           > 30 41 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BB8DC11DB0, 16 bytes long.
 Data: < A&#193; &#187;           > 08 41 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001BB8DC0D530, 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 0x000001BB8DC120D0, 16 bytes long.
 Data: <&#224;@&#193; &#187;           > E0 40 C1 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001BB8DC140E0, 992 bytes long.
 Data: <&#208; &#193; &#187;   0&#213;&#192; &#187;   > D0 20 C1 8D BB 01 00 00 30 D5 C0 8D BB 01 00 00 
{86} normal block at 0x000001BB8DC0D2F0, 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 0x000001BB8DC07900, 16 bytes long.
 Data: <p&#195;&#192; &#187;           > 70 C3 C0 8D BB 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001BB8DC0C370, 40 bytes long.
 Data: < y&#192; &#187;   &#240;&#210;&#192; &#187;   > 00 79 C0 8D BB 01 00 00 F0 D2 C0 8D BB 01 00 00 
{63} normal block at 0x000001BB8DC07D10, 16 bytes long.
 Data: < &#234;&#163;&#201;&#247;           > 80 EA A3 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BB8DC076D0, 16 bytes long.
 Data: <@&#233;&#163;&#201;&#247;           > 40 E9 A3 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BB8DC07400, 16 bytes long.
 Data: <&#248;W&#160;&#201;&#247;           > F8 57 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BB8DC07CC0, 16 bytes long.
 Data: <&#216;W&#160;&#201;&#247;           > D8 57 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BB8DC07770, 16 bytes long.
 Data: <P &#160;&#201;&#247;           > 50 04 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BB8DC07630, 16 bytes long.
 Data: <0 &#160;&#201;&#247;           > 30 04 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BB8DC07E00, 16 bytes long.
 Data: <&#224; &#160;&#201;&#247;           > E0 02 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BB8DC073B0, 16 bytes long.
 Data: <  &#160;&#201;&#247;           > 10 04 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BB8DC07BD0, 16 bytes long.
 Data: <p &#160;&#201;&#247;           > 70 04 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001BB8DC075E0, 16 bytes long.
 Data: < &#192;&#158;&#201;&#247;           > 18 C0 9E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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