Task 38687546

Name	test_894-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND8733_0
Workunit	31628932
Created	28 Oct 2026, 8:24:20 UTC
Sent	28 Oct 2026, 8:24:28 UTC
Report deadline	2 Nov 2026, 8:24:28 UTC
Received	28 Oct 2026, 9:25:07 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	654520
Run time	12 min 28 sec
CPU time	11 min 44 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	107,364.84 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	730.04 MB
Peak swap size	13.25 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:38:34 (26760): wrapper (7.9.26016): starting
16:38:34 (26760): 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
16:38:35 (26760): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:38:35 (26760): 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) : {3835599} normal block at 0x0000028D39A9DB80, 8 bytes long.
 Data: <   9    > 00 00 A5 39 8D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3834088} normal block at 0x0000028D3BAB7650, 1080 bytes long.
 Data: < <              > C0 3C 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000028D39AA0A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:42:16 (27888): wrapper (7.9.26016): starting
16:42:16 (27888): 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) : {1824} normal block at 0x0000019AEBEC6910, 8 bytes long.
 Data: <        > 00 00 E4 EB 9A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {313} normal block at 0x0000019AEBEC6DF0, 1080 bytes long.
 Data: < 9              > 98 39 00 00 CD CD CD CD B8 00 00 00 00 00 00 00 
Object dump complete.
17:14:57 (31576): wrapper (7.9.26016): starting
17:14:57 (31576): 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
17:24:49 (31576): C:/Windows/system32/cmd.exe exited; CPU time 595.921875
17:24:49 (31576): 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: 10153222 bytes.
Dumping objects ->
{1912} normal block at 0x000002165EE64000, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1901} normal block at 0x000002165EE63F90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1890} normal block at 0x000002165EE63C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1879} normal block at 0x000002165EE63EB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1868} normal block at 0x000002165EE63E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1837} normal block at 0x000002165EE4DEB0, 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) : {1824} normal block at 0x000002165EE66960, 8 bytes long.
 Data: <   ^    > 00 00 E3 5E 16 02 00 00 
{314} normal block at 0x000002165EE66780, 8 bytes long.
 Data: < m ^    > F0 6D E6 5E 16 02 00 00 
{305} normal block at 0x000002165EE56570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000002165EE66460, 16 bytes long.
 Data: < l ^            > F8 6C E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002165EE66640, 16 bytes long.
 Data: < l ^            > D0 6C E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002165EE5FBB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000002165EE65C40, 16 bytes long.
 Data: < l ^            > A8 6C E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002165EE65BF0, 16 bytes long.
 Data: < l ^            > 80 6C E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002165EE660F0, 16 bytes long.
 Data: <Xl ^            > 58 6C E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002165EE66730, 16 bytes long.
 Data: <0l ^            > 30 6C E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002165EE63F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000002165EE65FB0, 16 bytes long.
 Data: < V ^            > F8 56 E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002165EE5F9D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000002165EE65EC0, 16 bytes long.
 Data: < V ^            > D0 56 E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002165EE66910, 16 bytes long.
 Data: < V ^            > A8 56 E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002165EE65F60, 16 bytes long.
 Data: < V ^            > 80 56 E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002165EE66190, 16 bytes long.
 Data: <XV ^            > 58 56 E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002165EE66550, 16 bytes long.
 Data: <0V ^            > 30 56 E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002165EE65F10, 16 bytes long.
 Data: < V ^            > 08 56 E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002165EE5F370, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000002165EE65BA0, 16 bytes long.
 Data: < U ^            > E0 55 E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002165EE655E0, 320 bytes long.
 Data: < [ ^    p  ^    > A0 5B E6 5E 16 02 00 00 70 F3 E5 5E 16 02 00 00 
{284} normal block at 0x000002165EE65B50, 16 bytes long.
 Data: < l ^            > 10 6C E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002165EE666E0, 16 bytes long.
 Data: < k ^            > E8 6B E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002165EE5F6D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000002165EE65A10, 16 bytes long.
 Data: < k ^            > C0 6B E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002165EE5F1F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000002165EE66690, 16 bytes long.
 Data: < k ^            > 08 6B E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002165EE66050, 16 bytes long.
 Data: < j ^            > E0 6A E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002165EE65E20, 16 bytes long.
 Data: < j ^            > B8 6A E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002165EE66280, 16 bytes long.
 Data: < j ^            > 90 6A E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002165EE65B00, 16 bytes long.
 Data: <hj ^            > 68 6A E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002165EE665A0, 16 bytes long.
 Data: <@j ^            > 40 6A E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002165EE65AB0, 16 bytes long.
 Data: < 9 ^            > E0 39 E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002165EE639E0, 40 bytes long.
 Data: < Z ^       ^    > B0 5A E6 5E 16 02 00 00 B0 DE E4 5E 16 02 00 00 
{270} normal block at 0x000002165EE65E70, 16 bytes long.
 Data: < j ^            > 20 6A E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002165EE663C0, 16 bytes long.
 Data: < i ^            > F8 69 E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002165EE5F850, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000002165EE65A60, 16 bytes long.
 Data: < i ^            > D0 69 E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002165EE669D0, 992 bytes long.
 Data: <`Z ^    P  ^    > 60 5A E6 5E 16 02 00 00 50 F8 E5 5E 16 02 00 00 
{102} normal block at 0x000002165EE5F7F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000002165EE5E060, 16 bytes long.
 Data: <0; ^            > 30 3B E6 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000002165EE63B30, 40 bytes long.
 Data: <`  ^       ^    > 60 E0 E5 5E 16 02 00 00 F0 F7 E5 5E 16 02 00 00 
{77} normal block at 0x000002165EE5D8E0, 16 bytes long.
 Data: <  Z             > 80 EA 5A D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002165EE5D3E0, 16 bytes long.
 Data: <@ Z             > 40 E9 5A D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002165EE5D480, 16 bytes long.
 Data: < WW             > F8 57 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002165EE5E240, 16 bytes long.
 Data: < WW             > D8 57 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002165EE5DC50, 16 bytes long.
 Data: <P W             > 50 04 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002165EE5DDE0, 16 bytes long.
 Data: <0 W             > 30 04 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002165EE5DA70, 16 bytes long.
 Data: <  W             > E0 02 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002165EE5DB10, 16 bytes long.
 Data: <  W             > 10 04 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002165EE5D390, 16 bytes long.
 Data: <p W             > 70 04 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002165EE5E0B0, 16 bytes long.
 Data: <  U             > 18 C0 55 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>