Task 38662850
| Name | test_38-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND1102_0 |
| Workunit | 31606082 |
| Created | 24 Oct 2026, 20:58:58 UTC |
| Sent | 24 Oct 2026, 20:59:32 UTC |
| Report deadline | 29 Oct 2026, 20:59:32 UTC |
| Received | 25 Oct 2026, 12:38:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 561610 |
| Run time | 40 min 23 sec |
| CPU time | 38 min 12 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 5,156.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 697.34 MB |
| Peak swap size | 5.21 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:11:44 (261996): wrapper (7.9.26016): starting
17:11:44 (261996): 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
17:11:45 (261996): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:11:45 (261996): 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) : {3835124} normal block at 0x0000021C3F03DEF0, 8 bytes long.
Data: < J? > 00 00 4A 3F 1C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000021C3F045910, 1080 bytes long.
Data: < > 04 F6 03 00 CD CD CD CD F8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000021C3F041E80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:19:17 (275552): wrapper (7.9.26016): starting
08:19:17 (275552): 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
08:37:29 (275552): C:/Windows/system32/cmd.exe exited; CPU time 1046.062500
08:37:29 (275552): 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: 21405378 bytes.
Dumping objects ->
{1555} normal block at 0x0000014721144980, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1544} normal block at 0x0000014721144360, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x0000014721144590, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1522} normal block at 0x0000014721144440, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1511} normal block at 0x00000147211447C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1480} normal block at 0x00000147211397D0, 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) : {1467} normal block at 0x0000014721146000, 8 bytes long.
Data: < !G > 00 00 0E 21 47 01 00 00
{308} normal block at 0x0000014721146820, 8 bytes long.
Data: < s !G > 90 73 14 21 47 01 00 00
{299} normal block at 0x0000014721137050, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000147211465F0, 16 bytes long.
Data: < r !G > 98 72 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000014721146280, 16 bytes long.
Data: <pr !G > 70 72 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000147211402D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000147211467D0, 16 bytes long.
Data: <Hr !G > 48 72 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000014721146960, 16 bytes long.
Data: < r !G > 20 72 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000014721146AF0, 16 bytes long.
Data: < q !G > F8 71 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000014721146C30, 16 bytes long.
Data: < q !G > D0 71 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000147211449F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000014721146780, 16 bytes long.
Data: <X !G > 58 BB 12 21 47 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000014721140330, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000014721146640, 16 bytes long.
Data: <0 !G > 30 BB 12 21 47 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000014721146DC0, 16 bytes long.
Data: < !G > 08 BB 12 21 47 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000147211460A0, 16 bytes long.
Data: < !G > E0 BA 12 21 47 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000014721146BE0, 16 bytes long.
Data: < !G > B8 BA 12 21 47 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000014721146A00, 16 bytes long.
Data: < !G > 90 BA 12 21 47 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000014721146E60, 16 bytes long.
Data: <h !G > 68 BA 12 21 47 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001472113FA30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000147211465A0, 16 bytes long.
Data: <@ !G > 40 BA 12 21 47 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001472112BA40, 320 bytes long.
Data: < e !G 0 !G > A0 65 14 21 47 01 00 00 30 FA 13 21 47 01 00 00
{278} normal block at 0x0000014721146050, 16 bytes long.
Data: < q !G > B0 71 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000014721146690, 16 bytes long.
Data: < q !G > 88 71 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000014721140690, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000014721145FB0, 16 bytes long.
Data: <`q !G > 60 71 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001472113FDF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000014721146D20, 16 bytes long.
Data: < p !G > A8 70 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000014721146550, 16 bytes long.
Data: < p !G > 80 70 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000147211464B0, 16 bytes long.
Data: <Xp !G > 58 70 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000014721146F00, 16 bytes long.
Data: <0p !G > 30 70 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000014721146EB0, 16 bytes long.
Data: < p !G > 08 70 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000014721146460, 16 bytes long.
Data: < o !G > E0 6F 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000014721146370, 16 bytes long.
Data: < H !G > A0 48 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000147211448A0, 40 bytes long.
Data: <pc !G !G > 70 63 14 21 47 01 00 00 D0 97 13 21 47 01 00 00
{264} normal block at 0x00000147211466E0, 16 bytes long.
Data: < o !G > C0 6F 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000014721146B90, 16 bytes long.
Data: < o !G > 98 6F 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001472113FAF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000014721146D70, 16 bytes long.
Data: <po !G > 70 6F 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000014721146F70, 992 bytes long.
Data: <pm !G !G > 70 6D 14 21 47 01 00 00 F0 FA 13 21 47 01 00 00
{96} normal block at 0x0000014721140390, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001472113DE30, 16 bytes long.
Data: < F !G > E0 46 14 21 47 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000147211446E0, 40 bytes long.
Data: <0 !G !G > 30 DE 13 21 47 01 00 00 90 03 14 21 47 01 00 00
{73} normal block at 0x000001472113E0B0, 16 bytes long.
Data: < f > 80 EA CB 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001472113E100, 16 bytes long.
Data: <@ f > 40 E9 CB 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001472113E380, 16 bytes long.
Data: < W f > F8 57 C8 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001472113E6A0, 16 bytes long.
Data: < W f > D8 57 C8 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001472113E510, 16 bytes long.
Data: <P f > 50 04 C8 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001472113DF70, 16 bytes long.
Data: <0 f > 30 04 C8 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001472113E560, 16 bytes long.
Data: < f > E0 02 C8 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001472113E600, 16 bytes long.
Data: < f > 10 04 C8 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001472113DC50, 16 bytes long.
Data: <p f > 70 04 C8 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001472113E1F0, 16 bytes long.
Data: < f > 18 C0 C6 66 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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