Task 38686619

Name	test_973-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND5087_0
Workunit	31628045
Created	28 Oct 2026, 3:33:18 UTC
Sent	28 Oct 2026, 3:33:20 UTC
Report deadline	2 Nov 2026, 3:33:20 UTC
Received	28 Oct 2026, 12:15:57 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	623034
Run time	22 min 8 sec
CPU time	22 min
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	44,609.07 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	717.55 MB
Peak swap size	9.98 GB
Peak disk usage	3.73 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:34:31 (19728): wrapper (7.9.26016): starting
22:34:31 (19728): 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
22:34:32 (19728): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:34:32 (19728): 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\24\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\24\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) : {3835117} normal block at 0x00000252E8F3EBA0, 8 bytes long.
 Data: <  F R   > 00 00 46 E9 52 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x00000252EAE356E0, 1080 bytes long.
 Data: < (      0       > D4 28 00 00 CD CD CD CD 30 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000252E8F40EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:35:46 (35952): wrapper (7.9.26016): starting
06:35:46 (35952): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1458} normal block at 0x00000245FA9E5AD0, 8 bytes long.
 Data: <  P E   > 00 00 50 FC 45 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x00000245FA9E6780, 1080 bytes long.
 Data: <dP      D       > 64 50 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
07:00:17 (39784): wrapper (7.9.26016): starting
07:00:17 (39784): 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\24\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
07:15:32 (39784): C:/Windows/system32/cmd.exe exited; CPU time 854.265625
07:15:32 (39784): 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: 18813615 bytes.
Dumping objects ->
{1546} normal block at 0x000001A9C4204BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1535} normal block at 0x000001A9C4204620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1524} normal block at 0x000001A9C4204A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1513} normal block at 0x000001A9C4204850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1502} normal block at 0x000001A9C4204B60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1471} normal block at 0x000001A9C41EC840, 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) : {1458} normal block at 0x000001A9C4206110, 8 bytes long.
 Data: <        > 00 00 1D C4 A9 01 00 00 
{310} normal block at 0x000001A9C42055D0, 8 bytes long.
 Data: < e      > A0 65 20 C4 A9 01 00 00 
{301} normal block at 0x000001A9C41EF0C0, 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 0x000001A9C4205580, 16 bytes long.
 Data: < d              > A8 64 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A9C42060C0, 16 bytes long.
 Data: < d              > 80 64 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A9C4200460, 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 0x000001A9C4205530, 16 bytes long.
 Data: <Xd              > 58 64 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A9C4205B20, 16 bytes long.
 Data: <0d              > 30 64 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A9C4205800, 16 bytes long.
 Data: < d              > 08 64 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A9C4205760, 16 bytes long.
 Data: < c              > E0 63 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A9C4204AF0, 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 0x000001A9C4205C60, 16 bytes long.
 Data: <h               > 68 84 1F C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A9C41FFB00, 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 0x000001A9C42056C0, 16 bytes long.
 Data: <@               > 40 84 1F C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A9C42051C0, 16 bytes long.
 Data: <                > 18 84 1F C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A9C4206070, 16 bytes long.
 Data: <                > F0 83 1F C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A9C42053F0, 16 bytes long.
 Data: <                > C8 83 1F C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A9C4205710, 16 bytes long.
 Data: <                > A0 83 1F C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A9C4205BC0, 16 bytes long.
 Data: <x               > 78 83 1F C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A9C4200400, 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 0x000001A9C42054E0, 16 bytes long.
 Data: <P               > 50 83 1F C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A9C41F8350, 320 bytes long.
 Data: < T              > E0 54 20 C4 A9 01 00 00 00 04 20 C4 A9 01 00 00 
{280} normal block at 0x000001A9C4205EE0, 16 bytes long.
 Data: < c              > C0 63 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A9C4205E40, 16 bytes long.
 Data: < c              > 98 63 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A9C4200340, 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 0x000001A9C4205E90, 16 bytes long.
 Data: <pc              > 70 63 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A9C42002E0, 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 0x000001A9C4205620, 16 bytes long.
 Data: < b              > B8 62 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A9C4205990, 16 bytes long.
 Data: < b              > 90 62 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A9C4205AD0, 16 bytes long.
 Data: <hb              > 68 62 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A9C4205670, 16 bytes long.
 Data: <@b              > 40 62 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A9C4205490, 16 bytes long.
 Data: < b              > 18 62 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A9C42057B0, 16 bytes long.
 Data: < a              > F0 61 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A9C4205D00, 16 bytes long.
 Data: < G              > E0 47 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A9C42047E0, 40 bytes long.
 Data: < ]      @       > 00 5D 20 C4 A9 01 00 00 40 C8 1E C4 A9 01 00 00 
{266} normal block at 0x000001A9C4205440, 16 bytes long.
 Data: < a              > D0 61 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A9C4206020, 16 bytes long.
 Data: < a              > A8 61 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A9C42003A0, 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 0x000001A9C4205CB0, 16 bytes long.
 Data: < a              > 80 61 20 C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A9C4206180, 992 bytes long.
 Data: < \              > B0 5C 20 C4 A9 01 00 00 A0 03 20 C4 A9 01 00 00 
{98} normal block at 0x000001A9C41FFF80, 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 0x000001A9C41FEC10, 16 bytes long.
 Data: <                > D0 C7 1E C4 A9 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001A9C41EC7D0, 40 bytes long.
 Data: <                > 10 EC 1F C4 A9 01 00 00 80 FF 1F C4 A9 01 00 00 
{75} normal block at 0x000001A9C41FEB70, 16 bytes long.
 Data: <  `             > 80 EA 60 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001A9C41FE670, 16 bytes long.
 Data: <@ `             > 40 E9 60 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A9C41FED00, 16 bytes long.
 Data: < W]             > F8 57 5D 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A9C41FE940, 16 bytes long.
 Data: < W]             > D8 57 5D 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A9C41FE760, 16 bytes long.
 Data: <P ]             > 50 04 5D 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A9C41FEA80, 16 bytes long.
 Data: <0 ]             > 30 04 5D 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A9C41FED50, 16 bytes long.
 Data: <  ]             > E0 02 5D 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A9C41FF2F0, 16 bytes long.
 Data: <  ]             > 10 04 5D 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A9C41FE990, 16 bytes long.
 Data: <p ]             > 70 04 5D 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A9C41FEB20, 16 bytes long.
 Data: <  [             > 18 C0 5B 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>