Task 38683653

Name	test_17-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND1485_0
Workunit	31625204
Created	27 Oct 2026, 12:42:43 UTC
Sent	27 Oct 2026, 12:42:46 UTC
Report deadline	1 Nov 2026, 12:42:46 UTC
Received	27 Oct 2026, 16:46:31 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	590723
Run time	48 min 51 sec
CPU time	45 min 6 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	9,255.46 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	696.90 MB
Peak swap size	8.36 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:45:01 (9604): wrapper (7.9.26016): starting
10:45:01 (9604): 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
10:45:02 (9604): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:45:02 (9604): 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) : {3835420} normal block at 0x00000208CE60F0F0, 8 bytes long.
 Data: <  ]     > 00 00 5D CE 08 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x00000208D04036E0, 1080 bytes long.
 Data: < *              > E0 2A 00 00 CD CD CD CD A4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000208CE606890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:59:22 (20236): wrapper (7.9.26016): starting
10:59:22 (20236): 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) : {1762} normal block at 0x000001C3AFE264B0, 8 bytes long.
 Data: <  E     > 00 00 45 B0 C3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001C3AFE26E90, 1080 bytes long.
 Data: < @      ,       > 0C 40 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
11:04:27 (13116): wrapper (7.9.26016): starting
11:04:27 (13116): 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
11:46:14 (13116): C:/Windows/system32/cmd.exe exited; CPU time 2367.468750
11:46:14 (13116): 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: 38897728 bytes.
Dumping objects ->
{1850} normal block at 0x000001675A685600, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1839} normal block at 0x000001675A685050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1828} normal block at 0x000001675A685360, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1817} normal block at 0x000001675A685590, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1806} normal block at 0x000001675A6850C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1775} normal block at 0x000001675A67A430, 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) : {1762} normal block at 0x000001675A6869E0, 8 bytes long.
 Data: <  `Zg   > 00 00 60 5A 67 01 00 00 
{309} normal block at 0x000001675A686670, 8 bytes long.
 Data: <`ohZg   > 60 6F 68 5A 67 01 00 00 
{300} normal block at 0x000001675A677B90, 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 0x000001675A686490, 16 bytes long.
 Data: <hnhZg           > 68 6E 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001675A686440, 16 bytes long.
 Data: <@nhZg           > 40 6E 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001675A681830, 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 0x000001675A686580, 16 bytes long.
 Data: < nhZg           > 18 6E 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001675A685E50, 16 bytes long.
 Data: < mhZg           > F0 6D 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001675A686800, 16 bytes long.
 Data: < mhZg           > C8 6D 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001675A685EA0, 16 bytes long.
 Data: < mhZg           > A0 6D 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001675A684FE0, 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 0x000001675A686210, 16 bytes long.
 Data: <  gZg           > 08 00 67 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001675A681E30, 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 0x000001675A6861C0, 16 bytes long.
 Data: <  fZg           > E0 FF 66 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001675A686530, 16 bytes long.
 Data: <  fZg           > B8 FF 66 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001675A685CC0, 16 bytes long.
 Data: <  fZg           > 90 FF 66 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001675A6863A0, 16 bytes long.
 Data: <h fZg           > 68 FF 66 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001675A685EF0, 16 bytes long.
 Data: <@ fZg           > 40 FF 66 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001675A6867B0, 16 bytes long.
 Data: <  fZg           > 18 FF 66 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001675A681050, 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 0x000001675A685C20, 16 bytes long.
 Data: <  fZg           > F0 FE 66 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001675A66FEF0, 320 bytes long.
 Data: < \hZg   P hZg   > 20 5C 68 5A 67 01 00 00 50 10 68 5A 67 01 00 00 
{279} normal block at 0x000001675A6863F0, 16 bytes long.
 Data: < mhZg           > 80 6D 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001675A686620, 16 bytes long.
 Data: <XmhZg           > 58 6D 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001675A681B30, 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 0x000001675A686850, 16 bytes long.
 Data: <0mhZg           > 30 6D 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001675A681AD0, 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 0x000001675A685F40, 16 bytes long.
 Data: <xlhZg           > 78 6C 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001675A6868F0, 16 bytes long.
 Data: <PlhZg           > 50 6C 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001675A686A80, 16 bytes long.
 Data: <(lhZg           > 28 6C 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001675A686350, 16 bytes long.
 Data: < lhZg           > 00 6C 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001675A686170, 16 bytes long.
 Data: < khZg           > D8 6B 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001675A685DB0, 16 bytes long.
 Data: < khZg           > B0 6B 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001675A6860D0, 16 bytes long.
 Data: < RhZg           > F0 52 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001675A6852F0, 40 bytes long.
 Data: < `hZg   0 gZg   > D0 60 68 5A 67 01 00 00 30 A4 67 5A 67 01 00 00 
{265} normal block at 0x000001675A6862B0, 16 bytes long.
 Data: < khZg           > 90 6B 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001675A685FE0, 16 bytes long.
 Data: <hkhZg           > 68 6B 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001675A6811D0, 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 0x000001675A686120, 16 bytes long.
 Data: <@khZg           > 40 6B 68 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001675A686B40, 992 bytes long.
 Data: < ahZg     hZg   > 20 61 68 5A 67 01 00 00 D0 11 68 5A 67 01 00 00 
{97} normal block at 0x000001675A681F50, 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 0x000001675A680420, 16 bytes long.
 Data: <  fZg           > F0 EA 66 5A 67 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001675A66EAF0, 40 bytes long.
 Data: <  hZg   P hZg   > 20 04 68 5A 67 01 00 00 50 1F 68 5A 67 01 00 00 
{74} normal block at 0x000001675A680970, 16 bytes long.
 Data: <                > 80 EA A0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001675A680510, 16 bytes long.
 Data: <@               > 40 E9 A0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001675A680470, 16 bytes long.
 Data: < W              > F8 57 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001675A680100, 16 bytes long.
 Data: < W              > D8 57 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001675A680BA0, 16 bytes long.
 Data: <P               > 50 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001675A6801F0, 16 bytes long.
 Data: <0               > 30 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001675A680E20, 16 bytes long.
 Data: <                > E0 02 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001675A680240, 16 bytes long.
 Data: <                > 10 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001675A680CE0, 16 bytes long.
 Data: <p               > 70 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001675A680A10, 16 bytes long.
 Data: <                > 18 C0 9B B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>