Task 38658292

Name test_325-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND3047_0
Workunit 31601882
Created 24 Oct 2026, 12:30:43 UTC
Sent 24 Oct 2026, 12:40:11 UTC
Report deadline 29 Oct 2026, 12:40:11 UTC
Received 24 Oct 2026, 22:51:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611806
Run time 49 min 9 sec
CPU time 46 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,030.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.17 MB
Peak swap size 5.21 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:55:11 (20684): wrapper (7.9.26016): starting
09:55:11 (20684): 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
09:55:12 (20684): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:55:12 (20684): 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\8\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\8\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.
09:58:39 (24416): wrapper (7.9.26016): starting
09:58:39 (24416): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1484} normal block at 0x000001F4E4BB9860, 8 bytes long.
 Data: <        > 00 00 F7 E4 F4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001F4E4BBA560, 1080 bytes long.
 Data: < _      `       > F8 5F 00 00 CD CD CD CD 60 01 00 00 00 00 00 00 
Object dump complete.
10:39:54 (15844): wrapper (7.9.26016): starting
10:39:54 (15844): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1484} normal block at 0x0000026AB8F96390, 8 bytes long.
 Data: <    j   > 00 00 F4 B8 6A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000026AB8F96F50, 1080 bytes long.
 Data: <`       P       > 60 11 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
11:17:57 (8380): wrapper (7.9.26016): starting
11:17:57 (8380): 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\8\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
11:45:06 (8380): C:/Windows/system32/cmd.exe exited; CPU time 1598.015625
11:45:06 (8380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 29303410 bytes.
Dumping objects ->
{1573} normal block at 0x000001EBDD4A4FD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1562} normal block at 0x000001EBDD4A55F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1551} normal block at 0x000001EBDD4A5200, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1540} normal block at 0x000001EBDD4A5270, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1529} normal block at 0x000001EBDD4A5190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1498} normal block at 0x000001EBDD48B830, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1487} normal block at 0x000001EBDD48F170, 102 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) : {1484} normal block at 0x000001EBDD4A68E0, 8 bytes long.
 Data: <  G     > 00 00 47 DD EB 01 00 00 
{885} normal block at 0x000001EBDD48D590, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{307} normal block at 0x000001EBDD4A6700, 8 bytes long.
 Data: <PoJ     > 50 6F 4A DD EB 01 00 00 
{298} normal block at 0x000001EBDD496810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001EBDD4A5EE0, 16 bytes long.
 Data: <XnJ             > 58 6E 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EBDD4A5E90, 16 bytes long.
 Data: <0nJ             > 30 6E 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EBDD4A0440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001EBDD4A5DF0, 16 bytes long.
 Data: < nJ             > 08 6E 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EBDD4A6930, 16 bytes long.
 Data: < mJ             > E0 6D 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EBDD4A66B0, 16 bytes long.
 Data: < mJ             > B8 6D 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EBDD4A5D50, 16 bytes long.
 Data: < mJ             > 90 6D 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EBDD4A5430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001EBDD4A6A70, 16 bytes long.
 Data: <8 I             > 38 93 49 DD EB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EBDD4A07A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001EBDD4A69D0, 16 bytes long.
 Data: <  I             > 10 93 49 DD EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EBDD4A5D00, 16 bytes long.
 Data: <  I             > E8 92 49 DD EB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EBDD4A5CB0, 16 bytes long.
 Data: <  I             > C0 92 49 DD EB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EBDD4A65C0, 16 bytes long.
 Data: <  I             > 98 92 49 DD EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EBDD4A5C60, 16 bytes long.
 Data: <p I             > 70 92 49 DD EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EBDD4A6890, 16 bytes long.
 Data: <H I             > 48 92 49 DD EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EBDD4A03E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001EBDD4A63E0, 16 bytes long.
 Data: <  I             > 20 92 49 DD EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EBDD499220, 320 bytes long.
 Data: < cJ       J     > E0 63 4A DD EB 01 00 00 E0 03 4A DD EB 01 00 00 
{277} normal block at 0x000001EBDD4A5DA0, 16 bytes long.
 Data: <pmJ             > 70 6D 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EBDD4A5E40, 16 bytes long.
 Data: <HmJ             > 48 6D 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EBDD4A09E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001EBDD4A67F0, 16 bytes long.
 Data: < mJ             > 20 6D 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EBDD4A0740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001EBDD4A6520, 16 bytes long.
 Data: <hlJ             > 68 6C 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EBDD4A6020, 16 bytes long.
 Data: <@lJ             > 40 6C 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EBDD4A6980, 16 bytes long.
 Data: < lJ             > 18 6C 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EBDD4A5F80, 16 bytes long.
 Data: < kJ             > F0 6B 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EBDD4A5C10, 16 bytes long.
 Data: < kJ             > C8 6B 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EBDD4A5FD0, 16 bytes long.
 Data: < kJ             > A0 6B 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EBDD4A67A0, 16 bytes long.
 Data: <`VJ             > 60 56 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EBDD4A5660, 40 bytes long.
 Data: < gJ     0 H     > A0 67 4A DD EB 01 00 00 30 B8 48 DD EB 01 00 00 
{263} normal block at 0x000001EBDD4A5F30, 16 bytes long.
 Data: < kJ             > 80 6B 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EBDD4A5BC0, 16 bytes long.
 Data: <XkJ             > 58 6B 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EBDD4A0A40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001EBDD4A60C0, 16 bytes long.
 Data: <0kJ             > 30 6B 4A DD EB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EBDD4A6B30, 992 bytes long.
 Data: < `J     @ J     > C0 60 4A DD EB 01 00 00 40 0A 4A DD EB 01 00 00 
{95} normal block at 0x000001EBDD4A0F20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001EBDD49F860, 16 bytes long.
 Data: <  H             > 00 F1 48 DD EB 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001EBDD48F100, 40 bytes long.
 Data: <` I       J     > 60 F8 49 DD EB 01 00 00 20 0F 4A DD EB 01 00 00 
{72} normal block at 0x000001EBDD49F680, 16 bytes long.
 Data: <                > 80 EA B6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EBDD49EFF0, 16 bytes long.
 Data: <@               > 40 E9 B6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EBDD49F090, 16 bytes long.
 Data: < W              > F8 57 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EBDD49F180, 16 bytes long.
 Data: < W              > D8 57 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EBDD49FEA0, 16 bytes long.
 Data: <P               > 50 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EBDD49F130, 16 bytes long.
 Data: <0               > 30 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EBDD49F9F0, 16 bytes long.
 Data: <                > E0 02 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EBDD49F450, 16 bytes long.
 Data: <                > 10 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EBDD49FB30, 16 bytes long.
 Data: <p               > 70 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EBDD49F3B0, 16 bytes long.
 Data: <                > 18 C0 B1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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