Task 38684368

Name	test_458-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND1589_0
Workunit	31625883
Created	27 Oct 2026, 16:00:06 UTC
Sent	27 Oct 2026, 16:00:16 UTC
Report deadline	1 Nov 2026, 16:00:16 UTC
Received	27 Oct 2026, 17:39:04 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	641051
Run time	22 min 1 sec
CPU time	19 min 54 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	53,456.43 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	724.36 MB
Peak swap size	13.03 GB
Peak disk usage	3.74 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:04:23 (24876): wrapper (7.9.26016): starting
13:04:23 (24876): 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
13:04:24 (24876): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:04:24 (24876): 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\31\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\31\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) : {3835109} normal block at 0x00000205ACBEE180, 8 bytes long.
 Data: <        > 00 00 9C AC 05 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000205AED01330, 1080 bytes long.
 Data: < z      l       > E4 7A 00 00 CD CD CD CD 6C 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000205ACBE5A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:15:18 (1564): wrapper (7.9.26016): starting
13:15:18 (1564): 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\31\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x00000161426849B0, 8 bytes long.
 Data: <  FBa   > 00 00 46 42 61 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000016142685890, 1080 bytes long.
 Data: <Lr      \       > 4C 72 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
13:23:59 (2756): wrapper (7.9.26016): starting
13:23:59 (2756): 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\31\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
13:38:27 (2756): C:/Windows/system32/cmd.exe exited; CPU time 868.828125
13:38:27 (2756): 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: 18385175 bytes.
Dumping objects ->
{1543} normal block at 0x00000193024C3F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1532} normal block at 0x00000193024C39F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1521} normal block at 0x00000193024C3FA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1510} normal block at 0x00000193024C3C20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1499} normal block at 0x00000193024C3A60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1468} normal block at 0x00000193024AEC90, 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) : {1455} normal block at 0x00000193024C4F50, 8 bytes long.
 Data: <  +     > 00 00 2B 02 93 01 00 00 
{305} normal block at 0x00000193024C4F00, 8 bytes long.
 Data: < XL     > 90 58 4C 02 93 01 00 00 
{296} normal block at 0x00000193024BFE90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000193024C46E0, 16 bytes long.
 Data: < WL             > 98 57 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000193024C4D70, 16 bytes long.
 Data: <pWL             > 70 57 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000193024BEAF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000193024C4500, 16 bytes long.
 Data: <HWL             > 48 57 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000193024C4D20, 16 bytes long.
 Data: < WL             > 20 57 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000193024C4C80, 16 bytes long.
 Data: < VL             > F8 56 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000193024C4CD0, 16 bytes long.
 Data: < VL             > D0 56 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000193024C3EC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000193024C4EB0, 16 bytes long.
 Data: <X J             > 58 E0 4A 02 93 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000193024BEEB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000193024C5220, 16 bytes long.
 Data: <0 J             > 30 E0 4A 02 93 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000193024C50E0, 16 bytes long.
 Data: <  J             > 08 E0 4A 02 93 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000193024C4DC0, 16 bytes long.
 Data: <  J             > E0 DF 4A 02 93 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000193024C4AA0, 16 bytes long.
 Data: <  J             > B8 DF 4A 02 93 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000193024C4C30, 16 bytes long.
 Data: <  J             > 90 DF 4A 02 93 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000193024C47D0, 16 bytes long.
 Data: <h J             > 68 DF 4A 02 93 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000193024BF750, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000193024C5360, 16 bytes long.
 Data: <@ J             > 40 DF 4A 02 93 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000193024ADF40, 320 bytes long.
 Data: <`SL     P K     > 60 53 4C 02 93 01 00 00 50 F7 4B 02 93 01 00 00 
{275} normal block at 0x00000193024C4B90, 16 bytes long.
 Data: < VL             > B0 56 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000193024C4690, 16 bytes long.
 Data: < VL             > 88 56 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000193024BECD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000193024C44B0, 16 bytes long.
 Data: <`VL             > 60 56 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000193024BEA90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000193024C5090, 16 bytes long.
 Data: < UL             > A8 55 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000193024C4E10, 16 bytes long.
 Data: < UL             > 80 55 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000193024C4B40, 16 bytes long.
 Data: <XUL             > 58 55 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000193024C5180, 16 bytes long.
 Data: <0UL             > 30 55 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000193024C4BE0, 16 bytes long.
 Data: < UL             > 08 55 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000193024C5040, 16 bytes long.
 Data: < TL             > E0 54 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000193024C4E60, 16 bytes long.
 Data: < =L             > E0 3D 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000193024C3DE0, 40 bytes long.
 Data: <`NL       J     > 60 4E 4C 02 93 01 00 00 90 EC 4A 02 93 01 00 00 
{261} normal block at 0x00000193024C4AF0, 16 bytes long.
 Data: < TL             > C0 54 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000193024C4640, 16 bytes long.
 Data: < TL             > 98 54 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000193024BF690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000193024C4A50, 16 bytes long.
 Data: <pTL             > 70 54 4C 02 93 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000193024C5470, 992 bytes long.
 Data: <PJL       K     > 50 4A 4C 02 93 01 00 00 90 F6 4B 02 93 01 00 00 
{93} normal block at 0x00000193024BEC10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000193024BE310, 16 bytes long.
 Data: <  J             > 00 C2 4A 02 93 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000193024AC200, 40 bytes long.
 Data: <  K       K     > 10 E3 4B 02 93 01 00 00 10 EC 4B 02 93 01 00 00 
{70} normal block at 0x00000193024BDA00, 16 bytes long.
 Data: <  !             > 80 EA 21 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000193024BE2C0, 16 bytes long.
 Data: <@ !             > 40 E9 21 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000193024BDFA0, 16 bytes long.
 Data: < W              > F8 57 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000193024BDAA0, 16 bytes long.
 Data: < W              > D8 57 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000193024BE4A0, 16 bytes long.
 Data: <P               > 50 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000193024BDD20, 16 bytes long.
 Data: <0               > 30 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000193024BE770, 16 bytes long.
 Data: <                > E0 02 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000193024BD960, 16 bytes long.
 Data: <                > 10 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000193024BD9B0, 16 bytes long.
 Data: <p               > 70 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000193024BDFF0, 16 bytes long.
 Data: <                > 18 C0 1C 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>