Task 38686602

Name	test_305-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND5899_0
Workunit	31628028
Created	28 Oct 2026, 3:26:28 UTC
Sent	28 Oct 2026, 3:26:36 UTC
Report deadline	2 Nov 2026, 3:26:36 UTC
Received	28 Oct 2026, 8:17:10 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	653191
Run time	27 min 21 sec
CPU time	23 min 55 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	732.50 MB
Peak swap size	6.93 GB
Peak disk usage	3.02 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:29:29 (21544): wrapper (7.9.26016): starting
04:29:29 (21544): 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
04:29:30 (21544): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:29:30 (21544): 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\3\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\3\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) : {3835512} normal block at 0x000002021207E9C0, 8 bytes long.
 Data: <  X     > 00 00 58 12 02 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000020213F05820, 1080 bytes long.
 Data: < J              > A8 4A 00 00 CD CD CD CD FC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020212080BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:07:03 (11292): wrapper (7.9.26016): starting
09:07:03 (11292): 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\3\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
09:16:31 (11292): C:/Windows/system32/cmd.exe exited; CPU time 512.468750
09:16:31 (11292): 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: 9664678 bytes.
Dumping objects ->
{1946} normal block at 0x000001AF8C684270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1935} normal block at 0x000001AF8C684430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1924} normal block at 0x000001AF8C684200, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1913} normal block at 0x000001AF8C6844A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1902} normal block at 0x000001AF8C684190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1871} normal block at 0x000001AF8C684D90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1860} normal block at 0x000001AF8C66F490, 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) : {1857} normal block at 0x000001AF8C685590, 8 bytes long.
 Data: <        > 00 00 BD 8C AF 01 00 00 
{1058} normal block at 0x000001AF8C684CE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{306} normal block at 0x000001AF8C6855E0, 8 bytes long.
 Data: <@bh     > 40 62 68 8C AF 01 00 00 
{297} normal block at 0x000001AF8C66EDE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001AF8C685310, 16 bytes long.
 Data: <Hah             > 48 61 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AF8C685A90, 16 bytes long.
 Data: < ah             > 20 61 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AF8C67F470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001AF8C6853B0, 16 bytes long.
 Data: < `h             > F8 60 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AF8C6857C0, 16 bytes long.
 Data: < `h             > D0 60 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AF8C685B80, 16 bytes long.
 Data: < `h             > A8 60 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AF8C685B30, 16 bytes long.
 Data: < `h             > 80 60 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AF8C6846D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001AF8C685720, 16 bytes long.
 Data: <  f             > 18 B5 66 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AF8C67F410, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001AF8C684FA0, 16 bytes long.
 Data: <  f             > F0 B4 66 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AF8C685810, 16 bytes long.
 Data: <  f             > C8 B4 66 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AF8C6850E0, 16 bytes long.
 Data: <  f             > A0 B4 66 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AF8C6856D0, 16 bytes long.
 Data: <x f             > 78 B4 66 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AF8C6859F0, 16 bytes long.
 Data: <P f             > 50 B4 66 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AF8C685950, 16 bytes long.
 Data: <( f             > 28 B4 66 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AF8C67F770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001AF8C685C20, 16 bytes long.
 Data: <  f             > 00 B4 66 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AF8C66B400, 320 bytes long.
 Data: < \h     p g     > 20 5C 68 8C AF 01 00 00 70 F7 67 8C AF 01 00 00 
{276} normal block at 0x000001AF8C6852C0, 16 bytes long.
 Data: <``h             > 60 60 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AF8C6854A0, 16 bytes long.
 Data: <8`h             > 38 60 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AF8C6800D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001AF8C685540, 16 bytes long.
 Data: < `h             > 10 60 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AF8C680010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001AF8C685900, 16 bytes long.
 Data: <X_h             > 58 5F 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AF8C684F50, 16 bytes long.
 Data: <0_h             > 30 5F 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AF8C685A40, 16 bytes long.
 Data: < _h             > 08 5F 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AF8C684F00, 16 bytes long.
 Data: < ^h             > E0 5E 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AF8C685270, 16 bytes long.
 Data: < ^h             > B8 5E 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AF8C685680, 16 bytes long.
 Data: < ^h             > 90 5E 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AF8C685360, 16 bytes long.
 Data: < Eh             > 10 45 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AF8C684510, 40 bytes long.
 Data: <`Sh      Mh     > 60 53 68 8C AF 01 00 00 90 4D 68 8C AF 01 00 00 
{262} normal block at 0x000001AF8C685D10, 16 bytes long.
 Data: <p^h             > 70 5E 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AF8C685CC0, 16 bytes long.
 Data: <H^h             > 48 5E 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AF8C67F350, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001AF8C685DB0, 16 bytes long.
 Data: < ^h             > 20 5E 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AF8C685E20, 992 bytes long.
 Data: < ]h     P g     > B0 5D 68 8C AF 01 00 00 50 F3 67 8C AF 01 00 00 
{94} normal block at 0x000001AF8C67F230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001AF8C67EC60, 16 bytes long.
 Data: < Ah             > 20 41 68 8C AF 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001AF8C684120, 40 bytes long.
 Data: <` g     0 g     > 60 EC 67 8C AF 01 00 00 30 F2 67 8C AF 01 00 00 
{71} normal block at 0x000001AF8C67E710, 16 bytes long.
 Data: <  8             > 80 EA 38 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AF8C67E490, 16 bytes long.
 Data: <@ 8             > 40 E9 38 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AF8C67E300, 16 bytes long.
 Data: < W5             > F8 57 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AF8C67E850, 16 bytes long.
 Data: < W5             > D8 57 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AF8C67E580, 16 bytes long.
 Data: <P 5             > 50 04 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AF8C67ECB0, 16 bytes long.
 Data: <0 5             > 30 04 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AF8C67E440, 16 bytes long.
 Data: <  5             > E0 02 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AF8C67EDA0, 16 bytes long.
 Data: <  5             > 10 04 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AF8C67E2B0, 16 bytes long.
 Data: <p 5             > 70 04 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AF8C67ED00, 16 bytes long.
 Data: <  3             > 18 C0 33 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>