Task 38682674

Name	test_525-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND0653_0
Workunit	31624271
Created	27 Oct 2026, 8:36:50 UTC
Sent	27 Oct 2026, 8:36:54 UTC
Report deadline	1 Nov 2026, 8:36:54 UTC
Received	27 Oct 2026, 11:27:35 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	635377
Run time	1 hours 9 min 23 sec
CPU time	1 hours 2 min 41 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	16,492.58 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	724.47 MB
Peak swap size	6.90 GB
Peak disk usage	4.20 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:40:01 (2532): wrapper (7.9.26016): starting
09:40:01 (2532): 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
09:40:07 (2532): Library/usr/bin/tar.exe exited; CPU time 0.078125
09:40:07 (2532): 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\4\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\4\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) : {3835549} normal block at 0x00000200A2C8E300, 8 bytes long.
 Data: <        > 00 00 83 A4 00 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x00000200A49F6AF0, 1080 bytes long.
 Data: < ^      4       > 20 5E 00 00 CD CD CD CD 34 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000200A2C91DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:25:04 (25292): wrapper (7.9.26016): starting
12:25:04 (25292): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\4\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
12:27:00 (25292): C:/Windows/system32/cmd.exe exited; CPU time 53.062500
12:27:00 (25292): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 1563400 bytes.
Dumping objects ->
{1980} normal block at 0x0000018900B27570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1969} normal block at 0x0000018900B27650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1958} normal block at 0x0000018900B27730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1947} normal block at 0x0000018900B27500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1936} normal block at 0x0000018900B27490, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1905} normal block at 0x0000018900B0ED60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1894} normal block at 0x0000018900B1C210, 200 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) : {1891} normal block at 0x0000018900B27BF0, 8 bytes long.
 Data: <        > 00 00 AD 00 89 01 00 00 
{1087} normal block at 0x0000018900B1BDD0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{309} normal block at 0x0000018900B28690, 8 bytes long.
 Data: <0       > 30 8F B2 00 89 01 00 00 
{300} normal block at 0x0000018900B16580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000018900B27BA0, 16 bytes long.
 Data: <8               > 38 8E B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018900B27E20, 16 bytes long.
 Data: <                > 10 8E B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018900B1FA30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000018900B280A0, 16 bytes long.
 Data: <                > E8 8D B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018900B282D0, 16 bytes long.
 Data: <                > C0 8D B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018900B27EC0, 16 bytes long.
 Data: <                > 98 8D B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018900B28730, 16 bytes long.
 Data: <p               > 70 8D B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018900B27420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000018900B28000, 16 bytes long.
 Data: <(               > 28 95 B1 00 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018900B1FA90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000018900B28A50, 16 bytes long.
 Data: <                > 00 95 B1 00 89 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018900B28640, 16 bytes long.
 Data: <                > D8 94 B1 00 89 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018900B28A00, 16 bytes long.
 Data: <                > B0 94 B1 00 89 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018900B28460, 16 bytes long.
 Data: <                > 88 94 B1 00 89 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018900B27B50, 16 bytes long.
 Data: <`               > 60 94 B1 00 89 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018900B285F0, 16 bytes long.
 Data: <8               > 38 94 B1 00 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018900B1FF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000018900B28410, 16 bytes long.
 Data: <                > 10 94 B1 00 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018900B19410, 320 bytes long.
 Data: <                > 10 84 B2 00 89 01 00 00 10 FF B1 00 89 01 00 00 
{279} normal block at 0x0000018900B28910, 16 bytes long.
 Data: <P               > 50 8D B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018900B283C0, 16 bytes long.
 Data: <(               > 28 8D B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018900B1F550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000018900B288C0, 16 bytes long.
 Data: <                > 00 8D B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018900B1F670, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000018900B27E70, 16 bytes long.
 Data: <H               > 48 8C B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018900B28280, 16 bytes long.
 Data: <                > 20 8C B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018900B28500, 16 bytes long.
 Data: <                > F8 8B B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018900B28320, 16 bytes long.
 Data: <                > D0 8B B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018900B281E0, 16 bytes long.
 Data: <                > A8 8B B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018900B27F60, 16 bytes long.
 Data: <                > 80 8B B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018900B289B0, 16 bytes long.
 Data: <`y              > 60 79 B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018900B27960, 40 bytes long.
 Data: <        `       > B0 89 B2 00 89 01 00 00 60 ED B0 00 89 01 00 00 
{265} normal block at 0x0000018900B285A0, 16 bytes long.
 Data: <`               > 60 8B B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018900B28780, 16 bytes long.
 Data: <8               > 38 8B B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018900B1F6D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000018900B28870, 16 bytes long.
 Data: <                > 10 8B B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018900B28B10, 992 bytes long.
 Data: <p               > 70 88 B2 00 89 01 00 00 D0 F6 B1 00 89 01 00 00 
{97} normal block at 0x0000018900B1F490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000018900B1D810, 16 bytes long.
 Data: < s              > B0 73 B2 00 89 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000018900B273B0, 40 bytes long.
 Data: <                > 10 D8 B1 00 89 01 00 00 90 F4 B1 00 89 01 00 00 
{74} normal block at 0x0000018900B1D9A0, 16 bytes long.
 Data: <                > 80 EA E2 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000018900B1DE00, 16 bytes long.
 Data: <@               > 40 E9 E2 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018900B1D770, 16 bytes long.
 Data: < W              > F8 57 DF 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018900B1DEF0, 16 bytes long.
 Data: < W              > D8 57 DF 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018900B1E080, 16 bytes long.
 Data: <P               > 50 04 DF 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018900B1DC20, 16 bytes long.
 Data: <0               > 30 04 DF 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018900B1DA90, 16 bytes long.
 Data: <                > E0 02 DF 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018900B1D720, 16 bytes long.
 Data: <                > 10 04 DF 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018900B1D950, 16 bytes long.
 Data: <p               > 70 04 DF 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018900B1DD10, 16 bytes long.
 Data: <                > 18 C0 DD 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>