Task 38666748

Name	test_797-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND1894_2
Workunit	31608876
Created	25 Oct 2026, 4:35:21 UTC
Sent	25 Oct 2026, 5:05:38 UTC
Report deadline	30 Oct 2026, 5:05:38 UTC
Received	25 Oct 2026, 15:56:01 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	618813
Run time	4 hours 38 min 37 sec
CPU time	4 hours 38 min 37 sec
Validate state	Valid
Credit	600,000.00
Device peak FLOPS	86,019.63 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	729.92 MB
Peak swap size	13.19 GB
Peak disk usage	2.97 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:44:33 (48560): wrapper (7.9.26016): starting
06:44:33 (48560): 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
06:44:34 (48560): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:44:34 (48560): 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\0\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\0\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) : {3835337} normal block at 0x000001CCB3BAD620, 8 bytes long.
 Data: <        > 00 00 B3 B3 CC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834034} normal block at 0x000001CCB3BE29E0, 1080 bytes long.
 Data: < )              > E4 29 01 00 CD CD CD CD D8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000001CCB3B9DAB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:34:16 (68632): wrapper (7.9.26016): starting
08:34:16 (68632): 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\0\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
11:55:42 (68632): C:/Windows/system32/cmd.exe exited; CPU time 12224.890625
11:55:42 (68632): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 378928794 bytes.
Dumping objects ->
{1734} normal block at 0x000001D290EACD20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1723} normal block at 0x000001D290EA87E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1712} normal block at 0x000001D290EA8690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1701} normal block at 0x000001D290EA8540, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1690} normal block at 0x000001D290EA8770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1659} normal block at 0x000001D290E93A70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1648} normal block at 0x000001D290EA7E00, 140 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) : {1645} normal block at 0x000001D290EAAAF0, 8 bytes long.
 Data: <        > 00 00 85 92 D2 01 00 00 
{991} normal block at 0x000001D290E8EB40, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{343} normal block at 0x000001D290EAA910, 8 bytes long.
 Data: <        > 90 B3 EA 90 D2 01 00 00 
{334} normal block at 0x000001D290E8E130, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{333} normal block at 0x000001D290EA9FB0, 16 bytes long.
 Data: <                > 98 B2 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000001D290EAAF00, 16 bytes long.
 Data: <p               > 70 B2 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x000001D290EA9920, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{330} normal block at 0x000001D290EAA0A0, 16 bytes long.
 Data: <H               > 48 B2 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000001D290EAA870, 16 bytes long.
 Data: <                > 20 B2 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x000001D290EAAE60, 16 bytes long.
 Data: <                > F8 B1 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000001D290EAA640, 16 bytes long.
 Data: <                > D0 B1 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x000001D290EA8700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{325} normal block at 0x000001D290EAAE10, 16 bytes long.
 Data: <                > D8 EA E8 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x000001D290EA9860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{323} normal block at 0x000001D290EAADC0, 16 bytes long.
 Data: <                > B0 EA E8 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000001D290EAA230, 16 bytes long.
 Data: <                > 88 EA E8 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x000001D290EAA960, 16 bytes long.
 Data: <`               > 60 EA E8 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000001D290EAAD20, 16 bytes long.
 Data: <8               > 38 EA E8 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000001D290EAA3C0, 16 bytes long.
 Data: <                > 10 EA E8 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000001D290EAACD0, 16 bytes long.
 Data: <                > E8 E9 E8 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x000001D290EA9260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{315} normal block at 0x000001D290EAA8C0, 16 bytes long.
 Data: <                > C0 E9 E8 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001D290E8E9C0, 320 bytes long.
 Data: <        `       > C0 A8 EA 90 D2 01 00 00 60 92 EA 90 D2 01 00 00 
{313} normal block at 0x000001D290EAA1E0, 16 bytes long.
 Data: <                > B0 B1 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001D290EAAD70, 16 bytes long.
 Data: <                > 88 B1 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001D290EA8C00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{310} normal block at 0x000001D290EAA820, 16 bytes long.
 Data: <`               > 60 B1 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001D290EA9B00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{308} normal block at 0x000001D290EAAEB0, 16 bytes long.
 Data: <                > A8 B0 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001D290EAAC80, 16 bytes long.
 Data: <                > 80 B0 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001D290EAA780, 16 bytes long.
 Data: <X               > 58 B0 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001D290EAA5F0, 16 bytes long.
 Data: <0               > 30 B0 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001D290EAA500, 16 bytes long.
 Data: <                > 08 B0 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001D290EAA0F0, 16 bytes long.
 Data: <                > E0 AF EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D290EAAAA0, 16 bytes long.
 Data: <                > 20 86 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D290EA8620, 40 bytes long.
 Data: <        p:      > A0 AA EA 90 D2 01 00 00 70 3A E9 90 D2 01 00 00 
{299} normal block at 0x000001D290EAAA50, 16 bytes long.
 Data: <                > C0 AF EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D290EAA730, 16 bytes long.
 Data: <                > 98 AF EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D290EA9080, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{296} normal block at 0x000001D290EAA460, 16 bytes long.
 Data: <p               > 70 AF EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D290EAAF70, 992 bytes long.
 Data: <`               > 60 A4 EA 90 D2 01 00 00 80 90 EA 90 D2 01 00 00 
{131} normal block at 0x000001D290EA95C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{130} normal block at 0x000001D290E9CD20, 16 bytes long.
 Data: <`               > 60 84 EA 90 D2 01 00 00 00 00 00 00 00 00 00 00 
{129} normal block at 0x000001D290EA8460, 40 bytes long.
 Data: <                > 20 CD E9 90 D2 01 00 00 C0 95 EA 90 D2 01 00 00 
{108} normal block at 0x000001D290E9CC80, 16 bytes long.
 Data: <                > 80 EA 86 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x000001D290E9CC30, 16 bytes long.
 Data: <@               > 40 E9 86 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001D290E9CAF0, 16 bytes long.
 Data: < W              > F8 57 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001D290E9CAA0, 16 bytes long.
 Data: < W              > D8 57 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001D290E9C690, 16 bytes long.
 Data: <P               > 50 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000001D290E9C8C0, 16 bytes long.
 Data: <0               > 30 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001D290E9C640, 16 bytes long.
 Data: <                > E0 02 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000001D290E9C3C0, 16 bytes long.
 Data: <                > 10 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001D290E9C780, 16 bytes long.
 Data: <p               > 70 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001D290E9CB90, 16 bytes long.
 Data: <                > 18 C0 81 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>