Task 38688704
| Name | test_845-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND2056_0 |
| Workunit | 31630028 |
| Created | 28 Oct 2026, 15:41:10 UTC |
| Sent | 28 Oct 2026, 15:41:18 UTC |
| Report deadline | 2 Nov 2026, 15:41:18 UTC |
| Received | 28 Oct 2026, 17:24:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 613730 |
| Run time | 28 min 46 sec |
| CPU time | 26 min 43 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 58,709.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 742.27 MB |
| Peak swap size | 10.03 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:03:25 (6964): wrapper (7.9.26016): starting
17:03:25 (6964): 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
17:03:26 (6964): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:03:26 (6964): 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) : {3835628} normal block at 0x0000029E58B70820, 8 bytes long.
Data: < X > 00 00 B2 58 9E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833971} normal block at 0x0000029E58B77BF0, 1080 bytes long.
Data: <XE > 58 45 00 00 CD CD CD CD 90 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000029E58B6B8C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:56:49 (38712): wrapper (7.9.26016): starting
17:56:49 (38712): 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
18:22:52 (38712): C:/Windows/system32/cmd.exe exited; CPU time 1538.468750
18:22:52 (38712): 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: 33864744 bytes.
Dumping objects ->
{2053} normal block at 0x000001D554143DC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{2042} normal block at 0x000001D554143B90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{2031} normal block at 0x000001D554143D50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{2020} normal block at 0x000001D554143F10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{2009} normal block at 0x000001D554144060, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1978} normal block at 0x000001D5541316B0, 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) : {1965} normal block at 0x000001D554148230, 8 bytes long.
Data: < T > 00 00 10 54 D5 01 00 00
{309} normal block at 0x000001D554148640, 8 bytes long.
Data: <0 T > 30 94 14 54 D5 01 00 00
{300} normal block at 0x000001D554134CF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001D5541485F0, 16 bytes long.
Data: <8 T > 38 93 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001D5541489B0, 16 bytes long.
Data: < T > 10 93 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D554142B50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001D5541480A0, 16 bytes long.
Data: < T > E8 92 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D554148F50, 16 bytes long.
Data: < T > C0 92 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D554148820, 16 bytes long.
Data: < T > 98 92 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D5541485A0, 16 bytes long.
Data: <p T > 70 92 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D554143CE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001D554148FA0, 16 bytes long.
Data: <X T > 58 E3 12 54 D5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D554142A30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001D554148140, 16 bytes long.
Data: <0 T > 30 E3 12 54 D5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D554148410, 16 bytes long.
Data: < T > 08 E3 12 54 D5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D554148910, 16 bytes long.
Data: < T > E0 E2 12 54 D5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D554148500, 16 bytes long.
Data: < T > B8 E2 12 54 D5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D554148AA0, 16 bytes long.
Data: < T > 90 E2 12 54 D5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D554148D70, 16 bytes long.
Data: <h T > 68 E2 12 54 D5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D554142970, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001D5541483C0, 16 bytes long.
Data: <@ T > 40 E2 12 54 D5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D55412E240, 320 bytes long.
Data: < T p) T > C0 83 14 54 D5 01 00 00 70 29 14 54 D5 01 00 00
{279} normal block at 0x000001D554148F00, 16 bytes long.
Data: <P T > 50 92 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D554148DC0, 16 bytes long.
Data: <( T > 28 92 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D554141E30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001D5541488C0, 16 bytes long.
Data: < T > 00 92 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D554142850, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001D5541481E0, 16 bytes long.
Data: <H T > 48 91 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D554148CD0, 16 bytes long.
Data: < T > 20 91 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D554148550, 16 bytes long.
Data: < T > F8 90 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D5541487D0, 16 bytes long.
Data: < T > D0 90 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D554148190, 16 bytes long.
Data: < T > A8 90 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D5541482D0, 16 bytes long.
Data: < T > 80 90 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D554148780, 16 bytes long.
Data: < ; T > 20 3B 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D554143B20, 40 bytes long.
Data: < T T > 80 87 14 54 D5 01 00 00 B0 16 13 54 D5 01 00 00
{265} normal block at 0x000001D554148280, 16 bytes long.
Data: <` T > 60 90 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D554148A50, 16 bytes long.
Data: <8 T > 38 90 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D554141DD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001D554148A00, 16 bytes long.
Data: < T > 10 90 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D554149010, 992 bytes long.
Data: < T T > 00 8A 14 54 D5 01 00 00 D0 1D 14 54 D5 01 00 00
{97} normal block at 0x000001D554142C10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001D5541404D0, 16 bytes long.
Data: < < T > 00 3C 14 54 D5 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001D554143C00, 40 bytes long.
Data: < T , T > D0 04 14 54 D5 01 00 00 10 2C 14 54 D5 01 00 00
{74} normal block at 0x000001D55413FD00, 16 bytes long.
Data: < 2 > 80 EA 32 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001D554140340, 16 bytes long.
Data: <@ 2 > 40 E9 32 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001D55413FFD0, 16 bytes long.
Data: < W/ > F8 57 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D554140890, 16 bytes long.
Data: < W/ > D8 57 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D5541402A0, 16 bytes long.
Data: <P / > 50 04 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D55413FF80, 16 bytes long.
Data: <0 / > 30 04 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D554140C00, 16 bytes long.
Data: < / > E0 02 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D55413FEE0, 16 bytes long.
Data: < / > 10 04 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D554140840, 16 bytes long.
Data: <p / > 70 04 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D554140700, 16 bytes long.
Data: < - > 18 C0 2D BD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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