Task 38669949

Name	test_953-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND6838_0
Workunit	31612238
Created	25 Oct 2026, 16:01:30 UTC
Sent	25 Oct 2026, 16:01:34 UTC
Report deadline	30 Oct 2026, 16:01:34 UTC
Received	25 Oct 2026, 18:12:33 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	632067
Run time	1 hours 46 min 40 sec
CPU time	1 hours 42 min 16 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	4,333.07 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	707.14 MB
Peak swap size	8.38 GB
Peak disk usage	3.49 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:07:46 (33248): wrapper (7.9.26016): starting
11:07:46 (33248): 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
11:07:47 (33248): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:07:47 (33248): 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\0\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\0\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) : {3835350} normal block at 0x000001ED49420340, 8 bytes long.
 Data: <  9I    > 00 00 39 49 ED 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001ED4B0D3200, 1080 bytes long.
 Data: < u              > A4 75 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001ED49417660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:49:35 (10128): wrapper (7.9.26016): starting
11:49:35 (10128): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1693} normal block at 0x00000248395F6BB0, 8 bytes long.
 Data: <  [9H   > 00 00 5B 39 48 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000248395F7090, 1080 bytes long.
 Data: < @      P       > 1C 40 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
11:53:37 (21300): wrapper (7.9.26016): starting
11:53:37 (21300): 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\0\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
13:12:05 (21300): C:/Windows/system32/cmd.exe exited; CPU time 4662.406250
13:12:05 (21300): 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: 79181000 bytes.
Dumping objects ->
{1781} normal block at 0x000001C4A94E5390, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1770} normal block at 0x000001C4A94E5630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1759} normal block at 0x000001C4A94E5240, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1748} normal block at 0x000001C4A94E5550, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1737} normal block at 0x000001C4A94E52B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1706} normal block at 0x000001C4A94D02F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1693} normal block at 0x000001C4A94E6210, 8 bytes long.
 Data: <        > 00 00 AC A9 C4 01 00 00 
{308} normal block at 0x000001C4A94E5EA0, 8 bytes long.
 Data: < pN     > 00 70 4E A9 C4 01 00 00 
{299} normal block at 0x000001C4A94D7930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001C4A94E6580, 16 bytes long.
 Data: < oN             > 08 6F 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C4A94E6350, 16 bytes long.
 Data: < nN             > E0 6E 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C4A94DF1B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001C4A94E6A30, 16 bytes long.
 Data: < nN             > B8 6E 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C4A94E5E50, 16 bytes long.
 Data: < nN             > 90 6E 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C4A94E5CC0, 16 bytes long.
 Data: <hnN             > 68 6E 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C4A94E6530, 16 bytes long.
 Data: <@nN             > 40 6E 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C4A94E55C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001C4A94E6990, 16 bytes long.
 Data: <  L             > 98 BD 4C A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C4A94DF2D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001C4A94E5E00, 16 bytes long.
 Data: <p L             > 70 BD 4C A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C4A94E66C0, 16 bytes long.
 Data: <H L             > 48 BD 4C A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C4A94E6120, 16 bytes long.
 Data: <  L             > 20 BD 4C A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C4A94E6760, 16 bytes long.
 Data: <  L             > F8 BC 4C A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C4A94E61C0, 16 bytes long.
 Data: <  L             > D0 BC 4C A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C4A94E5C20, 16 bytes long.
 Data: <  L             > A8 BC 4C A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C4A94DEF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001C4A94E6030, 16 bytes long.
 Data: <  L             > 80 BC 4C A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C4A94CBC80, 320 bytes long.
 Data: <0`N       M     > 30 60 4E A9 C4 01 00 00 10 EF 4D A9 C4 01 00 00 
{278} normal block at 0x000001C4A94E6490, 16 bytes long.
 Data: < nN             > 20 6E 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C4A94E6670, 16 bytes long.
 Data: < mN             > F8 6D 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C4A94DEEB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001C4A94E5DB0, 16 bytes long.
 Data: < mN             > D0 6D 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C4A94DEE50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001C4A94E5C70, 16 bytes long.
 Data: < mN             > 18 6D 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C4A94E5D60, 16 bytes long.
 Data: < lN             > F0 6C 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C4A94E5F90, 16 bytes long.
 Data: < lN             > C8 6C 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C4A94E6080, 16 bytes long.
 Data: < lN             > A0 6C 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C4A94E6710, 16 bytes long.
 Data: <xlN             > 78 6C 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C4A94E69E0, 16 bytes long.
 Data: <PlN             > 50 6C 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C4A94E6300, 16 bytes long.
 Data: < QN             > D0 51 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C4A94E51D0, 40 bytes long.
 Data: < cN       M     > 00 63 4E A9 C4 01 00 00 F0 02 4D A9 C4 01 00 00 
{264} normal block at 0x000001C4A94E6AD0, 16 bytes long.
 Data: <0lN             > 30 6C 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C4A94E6940, 16 bytes long.
 Data: < lN             > 08 6C 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C4A94DECD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001C4A94E68A0, 16 bytes long.
 Data: < kN             > E0 6B 4E A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C4A94E6BE0, 992 bytes long.
 Data: < hN       M     > A0 68 4E A9 C4 01 00 00 D0 EC 4D A9 C4 01 00 00 
{96} normal block at 0x000001C4A94DE970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001C4A94E1440, 16 bytes long.
 Data: <  L             > 10 CA 4C A9 C4 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001C4A94CCA10, 40 bytes long.
 Data: <@ N     p M     > 40 14 4E A9 C4 01 00 00 70 E9 4D A9 C4 01 00 00 
{73} normal block at 0x000001C4A94E0EA0, 16 bytes long.
 Data: <  #             > 80 EA 23 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C4A94E1120, 16 bytes long.
 Data: <@ #             > 40 E9 23 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C4A94E09A0, 16 bytes long.
 Data: < W              > F8 57 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C4A94E0770, 16 bytes long.
 Data: < W              > D8 57 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C4A94E0900, 16 bytes long.
 Data: <P               > 50 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C4A94E0630, 16 bytes long.
 Data: <0               > 30 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C4A94E0720, 16 bytes long.
 Data: <                > E0 02 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C4A94E0950, 16 bytes long.
 Data: <                > 10 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C4A94E0A40, 16 bytes long.
 Data: <p               > 70 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C4A94E10D0, 16 bytes long.
 Data: <                > 18 C0 1E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>