Task 38688409

Name	test_431-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND7246_0
Workunit	31629761
Created	28 Oct 2026, 13:42:48 UTC
Sent	28 Oct 2026, 13:42:50 UTC
Report deadline	2 Nov 2026, 13:42:50 UTC
Received	28 Oct 2026, 14:39:03 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651810
Run time	18 min
CPU time	17 min 2 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	31,239.72 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	730.58 MB
Peak swap size	12.97 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:45:42 (30696): wrapper (7.9.26016): starting
14:45:42 (30696): 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
14:45:43 (30696): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:45:43 (30696): 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\1\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\1\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) : {3835163} normal block at 0x000002F4E251E380, 8 bytes long.
 Data: <        > 00 00 8E E2 F4 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000002F4E4345B50, 1080 bytes long.
 Data: < ]      0       > 0C 5D 00 00 CD CD CD CD 30 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002F4E2522990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:24:11 (27464): wrapper (7.9.26016): starting
15:24:11 (27464): 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\1\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
15:38:46 (27464): C:/Windows/system32/cmd.exe exited; CPU time 877.343750
15:38:46 (27464): 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: 15188484 bytes.
Dumping objects ->
{1592} normal block at 0x000001325C6E68A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1581} normal block at 0x000001325C6E6C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1570} normal block at 0x000001325C6E6A60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1559} normal block at 0x000001325C6E69F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1548} normal block at 0x000001325C6E6B40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1517} normal block at 0x000001325C6CF190, 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) : {1504} normal block at 0x000001325C6E7C90, 8 bytes long.
 Data: <  h\2   > 00 00 68 5C 32 01 00 00 
{310} normal block at 0x000001325C6E76A0, 8 bytes long.
 Data: <  n\2   > D0 85 6E 5C 32 01 00 00 
{301} normal block at 0x000001325C6D8430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001325C6E7880, 16 bytes long.
 Data: <  n\2           > D8 84 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001325C6E7B00, 16 bytes long.
 Data: <  n\2           > B0 84 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001325C6E1760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001325C6E77E0, 16 bytes long.
 Data: <  n\2           > 88 84 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001325C6E7650, 16 bytes long.
 Data: <` n\2           > 60 84 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001325C6E73D0, 16 bytes long.
 Data: <8 n\2           > 38 84 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001325C6E7600, 16 bytes long.
 Data: <  n\2           > 10 84 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001325C6E6980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001325C6E7560, 16 bytes long.
 Data: <( l\2           > 28 F1 6C 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001325C6E1940, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001325C6E7EC0, 16 bytes long.
 Data: <  l\2           > 00 F1 6C 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001325C6E7380, 16 bytes long.
 Data: <  l\2           > D8 F0 6C 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001325C6E7420, 16 bytes long.
 Data: <  l\2           > B0 F0 6C 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001325C6E7DD0, 16 bytes long.
 Data: <  l\2           > 88 F0 6C 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001325C6E7510, 16 bytes long.
 Data: <` l\2           > 60 F0 6C 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001325C6E7790, 16 bytes long.
 Data: <8 l\2           > 38 F0 6C 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001325C6E15E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001325C6E7240, 16 bytes long.
 Data: <  l\2           > 10 F0 6C 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001325C6CF010, 320 bytes long.
 Data: <@rn\2     n\2   > 40 72 6E 5C 32 01 00 00 E0 15 6E 5C 32 01 00 00 
{280} normal block at 0x000001325C6E7E70, 16 bytes long.
 Data: <  n\2           > F0 83 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001325C6E7290, 16 bytes long.
 Data: <  n\2           > C8 83 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001325C6E1400, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001325C6E78D0, 16 bytes long.
 Data: <  n\2           > A0 83 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001325C6E12E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001325C6E71F0, 16 bytes long.
 Data: <  n\2           > E8 82 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001325C6E7A10, 16 bytes long.
 Data: <  n\2           > C0 82 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001325C6E7740, 16 bytes long.
 Data: <  n\2           > 98 82 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001325C6E75B0, 16 bytes long.
 Data: <p n\2           > 70 82 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001325C6E76F0, 16 bytes long.
 Data: <H n\2           > 48 82 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001325C6E7330, 16 bytes long.
 Data: <  n\2           > 20 82 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001325C6E74C0, 16 bytes long.
 Data: < kn\2           > B0 6B 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001325C6E6BB0, 40 bytes long.
 Data: < tn\2     l\2   > C0 74 6E 5C 32 01 00 00 90 F1 6C 5C 32 01 00 00 
{266} normal block at 0x000001325C6E72E0, 16 bytes long.
 Data: <  n\2           > 00 82 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001325C6E7BA0, 16 bytes long.
 Data: <  n\2           > D8 81 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001325C6E1280, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001325C6E7830, 16 bytes long.
 Data: <  n\2           > B0 81 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001325C6E81B0, 992 bytes long.
 Data: <0xn\2     n\2   > 30 78 6E 5C 32 01 00 00 80 12 6E 5C 32 01 00 00 
{98} normal block at 0x000001325C6E1CA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001325C6DEC90, 16 bytes long.
 Data: <0hn\2           > 30 68 6E 5C 32 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001325C6E6830, 40 bytes long.
 Data: <  m\2     n\2   > 90 EC 6D 5C 32 01 00 00 A0 1C 6E 5C 32 01 00 00 
{75} normal block at 0x000001325C6DE9C0, 16 bytes long.
 Data: <                > 80 EA FF 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001325C6DF8C0, 16 bytes long.
 Data: <@               > 40 E9 FF 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001325C6DF1E0, 16 bytes long.
 Data: < W              > F8 57 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001325C6DF140, 16 bytes long.
 Data: < W              > D8 57 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001325C6DECE0, 16 bytes long.
 Data: <P               > 50 04 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001325C6DEDD0, 16 bytes long.
 Data: <0               > 30 04 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001325C6DEBF0, 16 bytes long.
 Data: <                > E0 02 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001325C6DEE70, 16 bytes long.
 Data: <                > 10 04 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001325C6DF6E0, 16 bytes long.
 Data: <p               > 70 04 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001325C6DF780, 16 bytes long.
 Data: <                > 18 C0 FA 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>