Task 38650466

Name	test_936-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND5945_0
Workunit	31594967
Created	23 Oct 2026, 23:31:35 UTC
Sent	23 Oct 2026, 23:46:39 UTC
Report deadline	28 Oct 2026, 23:46:39 UTC
Received	24 Oct 2026, 5:05:25 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	441672
Run time	1 hours 14 min 25 sec
CPU time	1 hours 12 min 21 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	2,258.43 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	698.70 MB
Peak swap size	6.70 GB
Peak disk usage	3.02 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:48:33 (23056): wrapper (7.9.26016): starting
17:48:33 (23056): 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
17:48:34 (23056): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:48:34 (23056): 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\11\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\11\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) : {3835544} normal block at 0x00000141E3EBF270, 8 bytes long.
 Data: <    A   > 00 00 1F E4 41 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x00000141E5B458F0, 1080 bytes long.
 Data: <Do      0       > 44 6F 00 00 CD CD CD CD 30 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000141E3EC2FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:00:00 (29768): wrapper (7.9.26016): starting
21:00:00 (29768): 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\11\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
22:04:42 (29768): C:/Windows/system32/cmd.exe exited; CPU time 3834.953125
22:04:42 (29768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 68617509 bytes.
Dumping objects ->
{1975} normal block at 0x0000022022365DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1964} normal block at 0x0000022022365A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1953} normal block at 0x0000022022365BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1942} normal block at 0x0000022022365FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1931} normal block at 0x0000022022365B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1900} normal block at 0x000002202234F7A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1889} normal block at 0x000002202234EE50, 195 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) : {1886} normal block at 0x0000022022366E40, 8 bytes long.
 Data: <   "    > 00 00 8A 22 20 02 00 00 
{1084} normal block at 0x000002202234BEB0, 195 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 0x0000022022367430, 8 bytes long.
 Data: < y6"    > 10 79 36 22 20 02 00 00 
{300} normal block at 0x0000022022356B40, 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 0x0000022022366D50, 16 bytes long.
 Data: < x6"            > 18 78 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022022366AD0, 16 bytes long.
 Data: < w6"            > F0 77 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000220223610D0, 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 0x0000022022366CB0, 16 bytes long.
 Data: < w6"            > C8 77 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022022366A80, 16 bytes long.
 Data: < w6"            > A0 77 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000220223665D0, 16 bytes long.
 Data: <xw6"            > 78 77 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022022366C10, 16 bytes long.
 Data: <Pw6"            > 50 77 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022022365F40, 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 0x0000022022366A30, 16 bytes long.
 Data: <x 6"            > 78 01 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022022360D70, 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 0x00000220223668A0, 16 bytes long.
 Data: <P 6"            > 50 01 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022022366DF0, 16 bytes long.
 Data: <( 6"            > 28 01 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022022366DA0, 16 bytes long.
 Data: <  6"            > 00 01 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000220223669E0, 16 bytes long.
 Data: <  6"            > D8 00 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022022366990, 16 bytes long.
 Data: <  6"            > B0 00 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022022367200, 16 bytes long.
 Data: <  6"            > 88 00 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022022360350, 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 0x0000022022366D00, 16 bytes long.
 Data: <` 6"            > 60 00 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022022360060, 320 bytes long.
 Data: < m6"    P 6"    > 00 6D 36 22 20 02 00 00 50 03 36 22 20 02 00 00 
{279} normal block at 0x0000022022367160, 16 bytes long.
 Data: <0w6"            > 30 77 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022022367020, 16 bytes long.
 Data: < w6"            > 08 77 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000220223609B0, 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 0x0000022022367390, 16 bytes long.
 Data: < v6"            > E0 76 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022022360D10, 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 0x0000022022366530, 16 bytes long.
 Data: <(v6"            > 28 76 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022022366850, 16 bytes long.
 Data: < v6"            > 00 76 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000220223667B0, 16 bytes long.
 Data: < u6"            > D8 75 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022022366760, 16 bytes long.
 Data: < u6"            > B0 75 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022022367250, 16 bytes long.
 Data: < u6"            > 88 75 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000220223671B0, 16 bytes long.
 Data: <`u6"            > 60 75 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022022366580, 16 bytes long.
 Data: < `6"            > 20 60 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022022366020, 40 bytes long.
 Data: < e6"      4"    > 80 65 36 22 20 02 00 00 A0 F7 34 22 20 02 00 00 
{265} normal block at 0x00000220223666C0, 16 bytes long.
 Data: <@u6"            > 40 75 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022022366800, 16 bytes long.
 Data: < u6"            > 18 75 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022022360530, 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 0x0000022022366C60, 16 bytes long.
 Data: < t6"            > F0 74 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000220223674F0, 992 bytes long.
 Data: <`l6"    0 6"    > 60 6C 36 22 20 02 00 00 30 05 36 22 20 02 00 00 
{97} normal block at 0x00000220223603B0, 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 0x000002202235E190, 16 bytes long.
 Data: < \6"            > A0 5C 36 22 20 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000022022365CA0, 40 bytes long.
 Data: <  5"      6"    > 90 E1 35 22 20 02 00 00 B0 03 36 22 20 02 00 00 
{74} normal block at 0x000002202235E910, 16 bytes long.
 Data: <  B             > 80 EA 42 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002202235EB40, 16 bytes long.
 Data: <@ B             > 40 E9 42 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002202235E140, 16 bytes long.
 Data: < W?             > F8 57 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002202235E730, 16 bytes long.
 Data: < W?             > D8 57 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002202235E050, 16 bytes long.
 Data: <P ?             > 50 04 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002202235E280, 16 bytes long.
 Data: <0 ?             > 30 04 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002202235EEB0, 16 bytes long.
 Data: <  ?             > E0 02 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002202235E500, 16 bytes long.
 Data: <  ?             > 10 04 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002202235E2D0, 16 bytes long.
 Data: <p ?             > 70 04 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002202235EAF0, 16 bytes long.
 Data: <  =             > 18 C0 3D 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>