Task 38684580

Name	test_978-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND2983_0
Workunit	31626088
Created	27 Oct 2026, 17:02:07 UTC
Sent	27 Oct 2026, 17:02:13 UTC
Report deadline	1 Nov 2026, 17:02:13 UTC
Received	28 Oct 2026, 5:09:11 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	593978
Run time	44 min 32 sec
CPU time	41 min 53 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	16,492.58 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	711.15 MB
Peak swap size	12.92 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:18:04 (26888): wrapper (7.9.26016): starting
00:18:04 (26888): 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
00:18:07 (26888): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:18:07 (26888): 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\36\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\36\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) : {3835136} normal block at 0x0000026025AE68F0, 8 bytes long.
 Data: <  F'`   > 00 00 46 27 60 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000026027815700, 1080 bytes long.
 Data: < -      0       > 14 2D 00 00 CD CD CD CD 30 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000026025AF1500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:48:34 (11220): wrapper (7.9.26016): starting
00:48:34 (11220): 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\36\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
01:08:24 (11220): C:/Windows/system32/cmd.exe exited; CPU time 1173.406250
01:08:24 (11220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 21161220 bytes.
Dumping objects ->
{1574} normal block at 0x000001858E88C690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x000001858E88CA10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1552} normal block at 0x000001858E88C9A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1541} normal block at 0x000001858E88CD90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x000001858E88C8C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1499} normal block at 0x000001858E87C8E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1488} normal block at 0x000001858E8934C0, 85 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) : {1485} normal block at 0x000001858E892690, 8 bytes long.
 Data: <  ~     > 00 00 7E 8E 85 01 00 00 
{882} normal block at 0x000001858E893420, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{302} normal block at 0x000001858E892CD0, 8 bytes long.
 Data: < 9      > F0 39 89 8E 85 01 00 00 
{293} normal block at 0x000001858E87AF10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001858E892A50, 16 bytes long.
 Data: < 8              > F8 38 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001858E892FA0, 16 bytes long.
 Data: < 8              > D0 38 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001858E88D4A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001858E8932C0, 16 bytes long.
 Data: < 8              > A8 38 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001858E892F50, 16 bytes long.
 Data: < 8              > 80 38 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001858E892E10, 16 bytes long.
 Data: <X8              > 58 38 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001858E892500, 16 bytes long.
 Data: <08              > 30 38 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001858E88C7E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001858E8930E0, 16 bytes long.
 Data: <                > B8 C5 88 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001858E88D020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001858E892DC0, 16 bytes long.
 Data: <                > 90 C5 88 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001858E893360, 16 bytes long.
 Data: <h               > 68 C5 88 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001858E892D70, 16 bytes long.
 Data: <@               > 40 C5 88 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001858E8925F0, 16 bytes long.
 Data: <                > 18 C5 88 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001858E892D20, 16 bytes long.
 Data: <                > F0 C4 88 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001858E893180, 16 bytes long.
 Data: <                > C8 C4 88 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001858E88D500, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001858E892910, 16 bytes long.
 Data: <                > A0 C4 88 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001858E88C4A0, 320 bytes long.
 Data: < )              > 10 29 89 8E 85 01 00 00 00 D5 88 8E 85 01 00 00 
{272} normal block at 0x000001858E892BE0, 16 bytes long.
 Data: < 8              > 10 38 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001858E893090, 16 bytes long.
 Data: < 7              > E8 37 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001858E88DD40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001858E892EB0, 16 bytes long.
 Data: < 7              > C0 37 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001858E88D920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001858E892870, 16 bytes long.
 Data: < 7              > 08 37 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001858E892640, 16 bytes long.
 Data: < 6              > E0 36 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001858E892C30, 16 bytes long.
 Data: < 6              > B8 36 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001858E8925A0, 16 bytes long.
 Data: < 6              > 90 36 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001858E892C80, 16 bytes long.
 Data: <h6              > 68 36 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001858E892550, 16 bytes long.
 Data: <@6              > 40 36 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001858E892AA0, 16 bytes long.
 Data: <P               > 50 C8 88 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001858E88C850, 40 bytes long.
 Data: < *              > A0 2A 89 8E 85 01 00 00 E0 C8 87 8E 85 01 00 00 
{258} normal block at 0x000001858E8931D0, 16 bytes long.
 Data: < 6              > 20 36 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001858E8924B0, 16 bytes long.
 Data: < 5              > F8 35 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001858E88D9E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001858E893310, 16 bytes long.
 Data: < 5              > D0 35 89 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001858E8935D0, 992 bytes long.
 Data: < 3              > 10 33 89 8E 85 01 00 00 E0 D9 88 8E 85 01 00 00 
{90} normal block at 0x000001858E88D740, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001858E8863F0, 16 bytes long.
 Data: <0               > 30 C9 88 8E 85 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001858E88C930, 40 bytes long.
 Data: < c      @       > F0 63 88 8E 85 01 00 00 40 D7 88 8E 85 01 00 00 
{67} normal block at 0x000001858E8870C0, 16 bytes long.
 Data: <                > 80 EA 1A B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001858E887070, 16 bytes long.
 Data: <@               > 40 E9 1A B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001858E886670, 16 bytes long.
 Data: < W              > F8 57 17 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001858E886B70, 16 bytes long.
 Data: < W              > D8 57 17 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001858E886B20, 16 bytes long.
 Data: <P               > 50 04 17 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001858E886760, 16 bytes long.
 Data: <0               > 30 04 17 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001858E8865D0, 16 bytes long.
 Data: <                > E0 02 17 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001858E8872F0, 16 bytes long.
 Data: <                > 10 04 17 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001858E886F80, 16 bytes long.
 Data: <p               > 70 04 17 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001858E886C60, 16 bytes long.
 Data: <                > 18 C0 15 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>