Task 38660148
| Name | test_1944-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND2180_0 |
| Workunit | 31603676 |
| Created | 24 Oct 2026, 13:47:21 UTC |
| Sent | 24 Oct 2026, 17:14:25 UTC |
| Report deadline | 29 Oct 2026, 17:14:25 UTC |
| Received | 24 Oct 2026, 22:48:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631893 |
| Run time | 27 min |
| CPU time | 24 min 56 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 15,670.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 708.41 MB |
| Peak swap size | 9.89 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:18:17 (22644): wrapper (7.9.26016): starting
12:18:17 (22644): 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
12:18:19 (22644): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:18:19 (22644): 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) : {3835353} normal block at 0x0000023BFB82DC00, 8 bytes long.
Data: < ; > 00 00 D6 FB 3B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000023BFB81DF90, 1080 bytes long.
Data: <dH T > 64 48 00 00 CD CD CD CD 54 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000023BFB82F070, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:02:19 (29520): wrapper (7.9.26016): starting
13:02:19 (29520): 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
13:24:26 (29520): C:/Windows/system32/cmd.exe exited; CPU time 1310.328125
13:24:26 (29520): 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: 21651052 bytes.
Dumping objects ->
{1784} normal block at 0x00000258F8B45760, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1773} normal block at 0x00000258F8B45450, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1762} normal block at 0x00000258F8B453E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1751} normal block at 0x00000258F8B45370, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1740} normal block at 0x00000258F8B45610, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1709} normal block at 0x00000258F8B2FB10, 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) : {1696} normal block at 0x00000258F8B460F0, 8 bytes long.
Data: < X > 00 00 B0 F8 58 02 00 00
{308} normal block at 0x00000258F8B46460, 8 bytes long.
Data: <@s X > 40 73 B4 F8 58 02 00 00
{299} normal block at 0x00000258F8B36C50, 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 0x00000258F8B46410, 16 bytes long.
Data: <Hr X > 48 72 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000258F8B460A0, 16 bytes long.
Data: < r X > 20 72 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000258F8B3FF90, 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 0x00000258F8B46D20, 16 bytes long.
Data: < q X > F8 71 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000258F8B461E0, 16 bytes long.
Data: < q X > D0 71 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000258F8B46280, 16 bytes long.
Data: < q X > A8 71 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000258F8B46C30, 16 bytes long.
Data: < q X > 80 71 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000258F8B458B0, 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 0x00000258F8B46190, 16 bytes long.
Data: <( X > 28 BD B2 F8 58 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000258F8B409B0, 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 0x00000258F8B46E60, 16 bytes long.
Data: < X > 00 BD B2 F8 58 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000258F8B46E10, 16 bytes long.
Data: < X > D8 BC B2 F8 58 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000258F8B46050, 16 bytes long.
Data: < X > B0 BC B2 F8 58 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000258F8B46730, 16 bytes long.
Data: < X > 88 BC B2 F8 58 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000258F8B46370, 16 bytes long.
Data: <` X > 60 BC B2 F8 58 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000258F8B466E0, 16 bytes long.
Data: <8 X > 38 BC B2 F8 58 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000258F8B40CB0, 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 0x00000258F8B46B40, 16 bytes long.
Data: < X > 10 BC B2 F8 58 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000258F8B2BC10, 320 bytes long.
Data: <@k X X > 40 6B B4 F8 58 02 00 00 B0 0C B4 F8 58 02 00 00
{278} normal block at 0x00000258F8B46550, 16 bytes long.
Data: <`q X > 60 71 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000258F8B465A0, 16 bytes long.
Data: <8q X > 38 71 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000258F8B40350, 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 0x00000258F8B46320, 16 bytes long.
Data: < q X > 10 71 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000258F8B40950, 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 0x00000258F8B46BE0, 16 bytes long.
Data: <Xp X > 58 70 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000258F8B46690, 16 bytes long.
Data: <0p X > 30 70 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000258F8B46AF0, 16 bytes long.
Data: < p X > 08 70 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000258F8B465F0, 16 bytes long.
Data: < o X > E0 6F B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000258F8B46000, 16 bytes long.
Data: < o X > B8 6F B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000258F8B46500, 16 bytes long.
Data: < o X > 90 6F B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000258F8B46CD0, 16 bytes long.
Data: < V X > F0 56 B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000258F8B456F0, 40 bytes long.
Data: < l X X > D0 6C B4 F8 58 02 00 00 10 FB B2 F8 58 02 00 00
{264} normal block at 0x00000258F8B46910, 16 bytes long.
Data: <po X > 70 6F B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000258F8B46D70, 16 bytes long.
Data: <Ho X > 48 6F B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000258F8B3FF30, 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 0x00000258F8B46640, 16 bytes long.
Data: < o X > 20 6F B4 F8 58 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000258F8B46F20, 992 bytes long.
Data: <@f X 0 X > 40 66 B4 F8 58 02 00 00 30 FF B3 F8 58 02 00 00
{96} normal block at 0x00000258F8B406B0, 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 0x00000258F8B3DF50, 16 bytes long.
Data: < X > F0 DA B2 F8 58 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000258F8B2DAF0, 40 bytes long.
Data: <P X X > 50 DF B3 F8 58 02 00 00 B0 06 B4 F8 58 02 00 00
{73} normal block at 0x00000258F8B3E7C0, 16 bytes long.
Data: < G > 80 EA 17 47 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000258F8B3E0E0, 16 bytes long.
Data: <@ G > 40 E9 17 47 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000258F8B3E680, 16 bytes long.
Data: < W G > F8 57 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000258F8B3DBE0, 16 bytes long.
Data: < W G > D8 57 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000258F8B3E450, 16 bytes long.
Data: <P G > 50 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000258F8B3E2C0, 16 bytes long.
Data: <0 G > 30 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000258F8B3E3B0, 16 bytes long.
Data: < G > E0 02 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000258F8B3DC30, 16 bytes long.
Data: < G > 10 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000258F8B3E4F0, 16 bytes long.
Data: <p G > 70 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000258F8B3DA50, 16 bytes long.
Data: < G > 18 C0 12 47 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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