Task 38684004

Name	test_600-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND7740_0
Workunit	31625534
Created	27 Oct 2026, 14:19:13 UTC
Sent	27 Oct 2026, 14:19:18 UTC
Report deadline	1 Nov 2026, 14:19:18 UTC
Received	27 Oct 2026, 15:23:54 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	607579
Run time	29 min 44 sec
CPU time	28 min 1 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	21,377.06 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	716.62 MB
Peak swap size	9.92 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:25:26 (5972): wrapper (7.9.26016): starting
15:25:26 (5972): 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
15:25:27 (5972): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:25:27 (5972): 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) : {3835481} normal block at 0x00000124CE4EFE40, 8 bytes long.
 Data: <    $   > 00 00 8B CE 24 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x00000124CE5CE5E0, 1080 bytes long.
 Data: <        ,       > F0 05 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000124CE4F17D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:38:10 (32148): wrapper (7.9.26016): starting
15:38:10 (32148): 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) : {1823} normal block at 0x000001BBC7F96820, 8 bytes long.
 Data: <  H     > 00 00 48 C8 BB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001BBC7F96CB0, 1080 bytes long.
 Data: < 6      (       > A0 36 00 00 CD CD CD CD 28 01 00 00 00 00 00 00 
Object dump complete.
16:02:19 (43160): wrapper (7.9.26016): starting
16:02:19 (43160): 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
16:23:30 (43160): C:/Windows/system32/cmd.exe exited; CPU time 1245.312500
16:23:30 (43160): 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: 29694236 bytes.
Dumping objects ->
{1911} normal block at 0x0000021637CB50B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1900} normal block at 0x0000021637CB4F60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1889} normal block at 0x0000021637CB5040, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1878} normal block at 0x0000021637CB4D30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1867} normal block at 0x0000021637CB4EF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1836} normal block at 0x0000021637CA9460, 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) : {1823} normal block at 0x0000021637CB5C90, 8 bytes long.
 Data: <   8    > 00 00 1A 38 16 02 00 00 
{309} normal block at 0x0000021637CB5C40, 8 bytes long.
 Data: < l 7    > B0 6C CB 37 16 02 00 00 
{300} normal block at 0x0000021637CA6A10, 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 0x0000021637CB66E0, 16 bytes long.
 Data: < k 7            > B8 6B CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021637CB64B0, 16 bytes long.
 Data: < k 7            > 90 6B CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021637CADF90, 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 0x0000021637CB5E20, 16 bytes long.
 Data: <hk 7            > 68 6B CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021637CB6050, 16 bytes long.
 Data: <@k 7            > 40 6B CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021637CB5D80, 16 bytes long.
 Data: < k 7            > 18 6B CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021637CB6460, 16 bytes long.
 Data: < j 7            > F0 6A CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021637CB4CC0, 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 0x0000021637CB6320, 16 bytes long.
 Data: <X  7            > 58 F6 C9 37 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021637CAE350, 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 0x0000021637CB5B50, 16 bytes long.
 Data: <0  7            > 30 F6 C9 37 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021637CB6550, 16 bytes long.
 Data: <   7            > 08 F6 C9 37 16 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021637CB5BF0, 16 bytes long.
 Data: <   7            > E0 F5 C9 37 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021637CB6280, 16 bytes long.
 Data: <   7            > B8 F5 C9 37 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021637CB6500, 16 bytes long.
 Data: <   7            > 90 F5 C9 37 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021637CB5DD0, 16 bytes long.
 Data: <h  7            > 68 F5 C9 37 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021637CADE70, 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 0x0000021637CB6640, 16 bytes long.
 Data: <@  7            > 40 F5 C9 37 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021637C9F540, 320 bytes long.
 Data: <@f 7    p  7    > 40 66 CB 37 16 02 00 00 70 DE CA 37 16 02 00 00 
{279} normal block at 0x0000021637CB67D0, 16 bytes long.
 Data: < j 7            > D0 6A CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021637CB6690, 16 bytes long.
 Data: < j 7            > A8 6A CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021637CAE0B0, 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 0x0000021637CB5D30, 16 bytes long.
 Data: < j 7            > 80 6A CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021637CAE410, 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 0x0000021637CB6190, 16 bytes long.
 Data: < i 7            > C8 69 CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021637CB5AB0, 16 bytes long.
 Data: < i 7            > A0 69 CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021637CB6730, 16 bytes long.
 Data: <xi 7            > 78 69 CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021637CB5F10, 16 bytes long.
 Data: <Pi 7            > 50 69 CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021637CB5B00, 16 bytes long.
 Data: <(i 7            > 28 69 CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021637CB60F0, 16 bytes long.
 Data: < i 7            > 00 69 CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021637CB6230, 16 bytes long.
 Data: < O 7            > D0 4F CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021637CB4FD0, 40 bytes long.
 Data: <0b 7    `  7    > 30 62 CB 37 16 02 00 00 60 94 CA 37 16 02 00 00 
{265} normal block at 0x0000021637CB5A60, 16 bytes long.
 Data: < h 7            > E0 68 CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021637CB65F0, 16 bytes long.
 Data: < h 7            > B8 68 CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021637CAE230, 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 0x0000021637CB5BA0, 16 bytes long.
 Data: < h 7            > 90 68 CB 37 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021637CB6890, 992 bytes long.
 Data: < [ 7    0  7    > A0 5B CB 37 16 02 00 00 30 E2 CA 37 16 02 00 00 
{97} normal block at 0x0000021637CAD690, 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 0x0000021637CAF120, 16 bytes long.
 Data: <   7            > 90 EE CA 37 16 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021637CAEE90, 40 bytes long.
 Data: <   7       7    > 20 F1 CA 37 16 02 00 00 90 D6 CA 37 16 02 00 00 
{74} normal block at 0x0000021637CAF3A0, 16 bytes long.
 Data: <                > 80 EA BF 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021637CAFC60, 16 bytes long.
 Data: <@               > 40 E9 BF 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021637CAFC10, 16 bytes long.
 Data: < W              > F8 57 BC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021637CAFBC0, 16 bytes long.
 Data: < W              > D8 57 BC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021637CAFD00, 16 bytes long.
 Data: <P               > 50 04 BC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021637CAFDF0, 16 bytes long.
 Data: <0               > 30 04 BC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021637CAFB70, 16 bytes long.
 Data: <                > E0 02 BC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021637CAFCB0, 16 bytes long.
 Data: <                > 10 04 BC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021637CAF6C0, 16 bytes long.
 Data: <p               > 70 04 BC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021637CAFDA0, 16 bytes long.
 Data: <                > 18 C0 BA 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>