Task 38659671

Name	test_1619-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0312_0
Workunit	31603212
Created	24 Oct 2026, 13:33:14 UTC
Sent	24 Oct 2026, 16:07:26 UTC
Report deadline	29 Oct 2026, 16:07:26 UTC
Received	24 Oct 2026, 22:33:12 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	588349
Run time	27 min 13 sec
CPU time	24 min 34 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	31,424.04 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	725.49 MB
Peak swap size	6.93 GB
Peak disk usage	2.97 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:11:46 (85228): wrapper (7.9.26016): starting
14:11:46 (85228): 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
14:11:47 (85228): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:11:47 (85228): 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 'D:\ProgramData\BOINC\slots\11\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 'D:\ProgramData\BOINC\slots\11\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835213} normal block at 0x0000023FEB41EF00, 8 bytes long.
 Data: <    ?   > 00 00 8E EB 3F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x0000023FED045C70, 1080 bytes long.
 Data: < D      x       > EC 44 01 00 CD CD CD CD 78 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000023FEB4233A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:29:34 (82220): wrapper (7.9.26016): starting
14:29:34 (82220): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\11\tmp already exists.
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
14:52:12 (82220): C:/Windows/system32/cmd.exe exited; CPU time 1278.484375
14:52:12 (82220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 34446861 bytes.
Dumping objects ->
{1642} normal block at 0x000001D2B48367B0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1631} normal block at 0x000001D2B4836CF0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1620} normal block at 0x000001D2B48369E0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1609} normal block at 0x000001D2B4836C80, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1598} normal block at 0x000001D2B4836890, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{1567} normal block at 0x000001D2B4820340, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1556} normal block at 0x000001D2B481C420, 238 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) : {1553} normal block at 0x000001D2B48372C0, 8 bytes long.
 Data: <        > 00 00 C1 B4 D2 01 00 00 
{933} normal block at 0x000001D2B481C550, 238 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{311} normal block at 0x000001D2B48374F0, 8 bytes long.
 Data: <P       > 50 86 83 B4 D2 01 00 00 
{302} normal block at 0x000001D2B4827980, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001D2B48373B0, 16 bytes long.
 Data: <X               > 58 85 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D2B48379F0, 16 bytes long.
 Data: <0               > 30 85 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D2B4832090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001D2B48379A0, 16 bytes long.
 Data: <                > 08 85 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D2B4837360, 16 bytes long.
 Data: <                > E0 84 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D2B4837CC0, 16 bytes long.
 Data: <                > B8 84 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D2B4837DB0, 16 bytes long.
 Data: <                > 90 84 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D2B4836970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001D2B4837270, 16 bytes long.
 Data: <                > B8 0E 82 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D2B4832630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001D2B48381C0, 16 bytes long.
 Data: <                > 90 0E 82 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D2B4838170, 16 bytes long.
 Data: <h               > 68 0E 82 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D2B48378B0, 16 bytes long.
 Data: <@               > 40 0E 82 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D2B4838120, 16 bytes long.
 Data: <                > 18 0E 82 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D2B4838080, 16 bytes long.
 Data: <                > F0 0D 82 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D2B4837630, 16 bytes long.
 Data: <                > C8 0D 82 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D2B4832030, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001D2B4837310, 16 bytes long.
 Data: <                > A0 0D 82 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D2B4820DA0, 320 bytes long.
 Data: < s      0       > 10 73 83 B4 D2 01 00 00 30 20 83 B4 D2 01 00 00 
{281} normal block at 0x000001D2B4837950, 16 bytes long.
 Data: <p               > 70 84 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D2B4838030, 16 bytes long.
 Data: <H               > 48 84 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D2B4831D90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001D2B4837FE0, 16 bytes long.
 Data: <                > 20 84 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D2B48321B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001D2B4837F90, 16 bytes long.
 Data: <h               > 68 83 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D2B4837F40, 16 bytes long.
 Data: <@               > 40 83 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D2B4837C70, 16 bytes long.
 Data: <                > 18 83 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D2B48377C0, 16 bytes long.
 Data: <                > F0 82 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D2B4837B30, 16 bytes long.
 Data: <                > C8 82 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D2B4837860, 16 bytes long.
 Data: <                > A0 82 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D2B4837AE0, 16 bytes long.
 Data: <Pj              > 50 6A 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D2B4836A50, 40 bytes long.
 Data: < z      @       > E0 7A 83 B4 D2 01 00 00 40 03 82 B4 D2 01 00 00 
{267} normal block at 0x000001D2B48375E0, 16 bytes long.
 Data: <                > 80 82 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D2B4837810, 16 bytes long.
 Data: <X               > 58 82 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D2B4832570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001D2B48380D0, 16 bytes long.
 Data: <0               > 30 82 83 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D2B4838230, 992 bytes long.
 Data: <        p%      > D0 80 83 B4 D2 01 00 00 70 25 83 B4 D2 01 00 00 
{99} normal block at 0x000001D2B4831F10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001D2B482F450, 16 bytes long.
 Data: <                > 20 F5 81 B4 D2 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001D2B481F520, 40 bytes long.
 Data: <P               > 50 F4 82 B4 D2 01 00 00 10 1F 83 B4 D2 01 00 00 
{76} normal block at 0x000001D2B482F400, 16 bytes long.
 Data: <  5             > 80 EA 35 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D2B482E730, 16 bytes long.
 Data: <@ 5             > 40 E9 35 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D2B482F5E0, 16 bytes long.
 Data: < W2             > F8 57 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D2B482E780, 16 bytes long.
 Data: < W2             > D8 57 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D2B482F590, 16 bytes long.
 Data: <P 2             > 50 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D2B482F040, 16 bytes long.
 Data: <0 2             > 30 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D2B482EC30, 16 bytes long.
 Data: <  2             > E0 02 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D2B482ED20, 16 bytes long.
 Data: <  2             > 10 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D2B482F360, 16 bytes long.
 Data: <p 2             > 70 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D2B482E7D0, 16 bytes long.
 Data: <  0             > 18 C0 30 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>