Task 38689366

Name test_554-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND1864_1
Workunit 31630388
Created 28 Oct 2026, 20:30:08 UTC
Sent 28 Oct 2026, 20:30:11 UTC
Report deadline 2 Nov 2026, 20:30:11 UTC
Received 28 Oct 2026, 21:35:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559474
Run time 34 min 53 sec
CPU time 30 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,142.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.29 MB
Peak swap size 6.75 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:02:04 (39840): wrapper (7.9.26016): starting
14:02:04 (39840): 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
14:02:06 (39840): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:02:06 (39840): 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 'E:\ProgramData\BOINC\slots\17\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 'E:\ProgramData\BOINC\slots\17\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
14:34:48 (39840): C:/Windows/system32/cmd.exe exited; CPU time 1809.000000
14:34:48 (39840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 39990921 bytes.
Dumping objects ->
{3835207} normal block at 0x000001F7489111E0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001F7489116B0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001F7489107D0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x000001F748910BC0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000001F748911170, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x000001F7489BB8C0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835119} normal block at 0x000001F746E46BD0, 8 bytes long.
 Data: <  tH&#247;   > 00 00 74 48 F7 01 00 00 
{3833955} normal block at 0x000001F746E46770, 8 bytes long.
 Data: <&#240;F&#173;H&#247;   > F0 46 AD 48 F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F746E50020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F746E50F60, 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 0x000001F746E519C0, 16 bytes long.
 Data: <X7&#229;F&#247;           > 58 37 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F746E51970, 16 bytes long.
 Data: <07&#229;F&#247;           > 30 37 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F746E4CCA0, 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 0x000001F746E518D0, 16 bytes long.
 Data: < 7&#229;F&#247;           > 08 37 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F746E51C40, 16 bytes long.
 Data: <&#224;6&#229;F&#247;           > E0 36 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F746E51600, 16 bytes long.
 Data: <&#184;6&#229;F&#247;           > B8 36 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F746E51FB0, 16 bytes long.
 Data: < 6&#229;F&#247;           > 90 36 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F746E4B6B0, 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 0x000001F746E51BF0, 16 bytes long.
 Data: <&#248; &#229;F&#247;           > F8 0E E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F746E4D060, 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 0x000001F746E51560, 16 bytes long.
 Data: <&#208; &#229;F&#247;           > D0 0E E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F746E51EC0, 16 bytes long.
 Data: <&#168; &#229;F&#247;           > A8 0E E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F746E51880, 16 bytes long.
 Data: <  &#229;F&#247;           > 80 0E E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F746E51290, 16 bytes long.
 Data: <X &#229;F&#247;           > 58 0E E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F746E51650, 16 bytes long.
 Data: <0 &#229;F&#247;           > 30 0E E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F746E51510, 16 bytes long.
 Data: <  &#229;F&#247;           > 08 0E E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F746E4D600, 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 0x000001F746E51BA0, 16 bytes long.
 Data: <&#224; &#229;F&#247;           > E0 0D E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F746E50DE0, 320 bytes long.
 Data: <&#160; &#229;F&#247;    &#214;&#228;F&#247;   > A0 1B E5 46 F7 01 00 00 00 D6 E4 46 F7 01 00 00 
{273} normal block at 0x000001F746E51420, 16 bytes long.
 Data: <p6&#229;F&#247;           > 70 36 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F746E511F0, 16 bytes long.
 Data: <H6&#229;F&#247;           > 48 36 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F746E4CA60, 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 0x000001F746E51830, 16 bytes long.
 Data: < 6&#229;F&#247;           > 20 36 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F746E4D5A0, 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 0x000001F746E513D0, 16 bytes long.
 Data: <h5&#229;F&#247;           > 68 35 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F746E517E0, 16 bytes long.
 Data: <@5&#229;F&#247;           > 40 35 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F746E51920, 16 bytes long.
 Data: < 5&#229;F&#247;           > 18 35 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F746E51100, 16 bytes long.
 Data: <&#240;4&#229;F&#247;           > F0 34 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F746E51380, 16 bytes long.
 Data: <&#200;4&#229;F&#247;           > C8 34 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F746E512E0, 16 bytes long.
 Data: <&#160;4&#229;F&#247;           > A0 34 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F746E51C90, 16 bytes long.
 Data: < &#184;&#228;F&#247;           > 00 B8 E4 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F746E4B800, 40 bytes long.
 Data: <  &#229;F&#247;   &#192;&#184;&#155;H&#247;   > 90 1C E5 46 F7 01 00 00 C0 B8 9B 48 F7 01 00 00 
{259} normal block at 0x000001F746E510B0, 16 bytes long.
 Data: < 4&#229;F&#247;           > 80 34 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F746E51F10, 16 bytes long.
 Data: <X4&#229;F&#247;           > 58 34 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F746E4D120, 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 0x000001F746E51D30, 16 bytes long.
 Data: <04&#229;F&#247;           > 30 34 E5 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F746E53430, 992 bytes long.
 Data: <0 &#229;F&#247;    &#209;&#228;F&#247;   > 30 1D E5 46 F7 01 00 00 20 D1 E4 46 F7 01 00 00 
{91} normal block at 0x000001F746E4CC40, 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 0x000001F746E46D60, 16 bytes long.
 Data: <&#160;&#179;&#228;F&#247;           > A0 B3 E4 46 F7 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F746E4B3A0, 40 bytes long.
 Data: <`m&#228;F&#247;   @&#204;&#228;F&#247;   > 60 6D E4 46 F7 01 00 00 40 CC E4 46 F7 01 00 00 
{68} normal block at 0x000001F746E469A0, 16 bytes long.
 Data: < &#234;&#234;C&#247;           > 80 EA EA 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F746E46590, 16 bytes long.
 Data: <@&#233;&#234;C&#247;           > 40 E9 EA 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F746E46950, 16 bytes long.
 Data: <&#248;W&#231;C&#247;           > F8 57 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F746E47350, 16 bytes long.
 Data: <&#216;W&#231;C&#247;           > D8 57 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F746E46F90, 16 bytes long.
 Data: <P &#231;C&#247;           > 50 04 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F746E46B80, 16 bytes long.
 Data: <0 &#231;C&#247;           > 30 04 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F746E46EF0, 16 bytes long.
 Data: <&#224; &#231;C&#247;           > E0 02 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F746E46B30, 16 bytes long.
 Data: <  &#231;C&#247;           > 10 04 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F746E466D0, 16 bytes long.
 Data: <p &#231;C&#247;           > 70 04 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F746E46900, 16 bytes long.
 Data: < &#192;&#229;C&#247;           > 18 C0 E5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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