Task 38656011

Name	test_65-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND6069_0
Workunit	31599758
Created	24 Oct 2026, 10:12:46 UTC
Sent	24 Oct 2026, 10:12:51 UTC
Report deadline	29 Oct 2026, 10:12:51 UTC
Received	24 Oct 2026, 14:48:11 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	635377
Run time	58 min 43 sec
CPU time	56 min 47 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	720.77 MB
Peak swap size	6.90 GB
Peak disk usage	2.97 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:14:17 (23560): wrapper (7.9.26016): starting
12:14:17 (23560): 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
12:14:19 (23560): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:14:19 (23560): 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\10\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\10\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 0x000001A05A14DD10, 8 bytes long.
 Data: <  jZ    > 00 00 6A 5A A0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001A05A156E10, 1080 bytes long.
 Data: <        \       > C8 18 00 00 CD CD CD CD 5C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001A05A151EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:12:25 (24448): wrapper (7.9.26016): starting
16:12:25 (24448): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1891} normal block at 0x0000014D66BC8C30, 8 bytes long.
 Data: <   fM   > 00 00 F5 66 4D 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000014D66BC9200, 1080 bytes long.
 Data: <        H       > 8C 11 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
16:24:07 (23120): wrapper (7.9.26016): starting
16:24:07 (23120): 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\10\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
16:47:38 (23120): C:/Windows/system32/cmd.exe exited; CPU time 1350.968750
16:47:38 (23120): 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: 21602397 bytes.
Dumping objects ->
{1980} normal block at 0x000001D90AB97690, 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 0x000001D90AB97AF0, 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 0x000001D90AB97540, 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 0x000001D90AB97930, 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 0x000001D90AB97A10, 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 0x000001D90AB8F490, 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 0x000001D90AB8B010, 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 0x000001D90AB984B0, 8 bytes long.
 Data: <        > 00 00 F3 0A D9 01 00 00 
{1087} normal block at 0x000001D90AB8BDE0, 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 0x000001D90AB980A0, 8 bytes long.
 Data: <        > 00 92 B9 0A D9 01 00 00 
{300} normal block at 0x000001D90AB86850, 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 0x000001D90AB97EC0, 16 bytes long.
 Data: <                > 08 91 B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D90AB988C0, 16 bytes long.
 Data: <                > E0 90 B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D90AB90270, 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 0x000001D90AB98460, 16 bytes long.
 Data: <                > B8 90 B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D90AB97E70, 16 bytes long.
 Data: <                > 90 90 B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D90AB97E20, 16 bytes long.
 Data: <h               > 68 90 B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D90AB98320, 16 bytes long.
 Data: <@               > 40 90 B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D90AB978C0, 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 0x000001D90AB98410, 16 bytes long.
 Data: <H               > 48 96 B8 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D90AB8FC70, 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 0x000001D90AB98C30, 16 bytes long.
 Data: <                > 20 96 B8 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D90AB98730, 16 bytes long.
 Data: <                > F8 95 B8 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D90AB98D20, 16 bytes long.
 Data: <                > D0 95 B8 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D90AB98BE0, 16 bytes long.
 Data: <                > A8 95 B8 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D90AB98D70, 16 bytes long.
 Data: <                > 80 95 B8 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D90AB98050, 16 bytes long.
 Data: <X               > 58 95 B8 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D90AB8F670, 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 0x000001D90AB98C80, 16 bytes long.
 Data: <0               > 30 95 B8 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D90AB89530, 320 bytes long.
 Data: <        p       > 80 8C B9 0A D9 01 00 00 70 F6 B8 0A D9 01 00 00 
{279} normal block at 0x000001D90AB986E0, 16 bytes long.
 Data: <                > 20 90 B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D90AB985F0, 16 bytes long.
 Data: <                > F8 8F B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D90AB8FD30, 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 0x000001D90AB981E0, 16 bytes long.
 Data: <                > D0 8F B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D90AB900F0, 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 0x000001D90AB97F60, 16 bytes long.
 Data: <                > 18 8F B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D90AB98280, 16 bytes long.
 Data: <                > F0 8E B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D90AB98960, 16 bytes long.
 Data: <                > C8 8E B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D90AB98000, 16 bytes long.
 Data: <                > A0 8E B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D90AB98B90, 16 bytes long.
 Data: <x               > 78 8E B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D90AB98870, 16 bytes long.
 Data: <P               > 50 8E B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D90AB98B40, 16 bytes long.
 Data: < v              > 20 76 B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D90AB97620, 40 bytes long.
 Data: <@               > 40 8B B9 0A D9 01 00 00 90 F4 B8 0A D9 01 00 00 
{265} normal block at 0x000001D90AB983C0, 16 bytes long.
 Data: <0               > 30 8E B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D90AB98500, 16 bytes long.
 Data: <                > 08 8E B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D90AB90450, 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 0x000001D90AB98AA0, 16 bytes long.
 Data: <                > E0 8D B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D90AB98DE0, 992 bytes long.
 Data: <        P       > A0 8A B9 0A D9 01 00 00 50 04 B9 0A D9 01 00 00 
{97} normal block at 0x000001D90AB902D0, 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 0x000001D90AB8DA20, 16 bytes long.
 Data: < z              > 80 7A B9 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001D90AB97A80, 40 bytes long.
 Data: <                > 20 DA B8 0A D9 01 00 00 D0 02 B9 0A D9 01 00 00 
{74} normal block at 0x000001D90AB8DF20, 16 bytes long.
 Data: <                > 80 EA 95 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D90AB8E290, 16 bytes long.
 Data: <@               > 40 E9 95 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D90AB8E6F0, 16 bytes long.
 Data: < W              > F8 57 92 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D90AB8DDE0, 16 bytes long.
 Data: < W              > D8 57 92 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D90AB8DCA0, 16 bytes long.
 Data: <P               > 50 04 92 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D90AB8E6A0, 16 bytes long.
 Data: <0               > 30 04 92 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D90AB8E150, 16 bytes long.
 Data: <                > E0 02 92 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D90AB8E330, 16 bytes long.
 Data: <                > 10 04 92 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D90AB8DBB0, 16 bytes long.
 Data: <p               > 70 04 92 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D90AB8E650, 16 bytes long.
 Data: <                > 18 C0 90 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>