Task 38662085
| Name | test_1142-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1399_2 |
| Workunit | 31602543 |
| Created | 24 Oct 2026, 17:29:07 UTC |
| Sent | 24 Oct 2026, 17:33:46 UTC |
| Report deadline | 29 Oct 2026, 17:33:46 UTC |
| Received | 24 Oct 2026, 21:30:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629206 |
| Run time | 29 min 36 sec |
| CPU time | 29 min 36 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 12,848.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 694.98 MB |
| Peak swap size | 5.36 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:34:54 (31016): wrapper (7.9.26016): starting
18:34:54 (31016): 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
18:34:55 (31016): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:34:55 (31016): 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) : {3835524} normal block at 0x000002873965F7C0, 8 bytes long.
Data: < `9 > 00 00 60 39 87 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000002873973E910, 1080 bytes long.
Data: < f X > 80 66 00 00 CD CD CD CD 58 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000287396621E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:26:42 (18072): wrapper (7.9.26016): starting
19:26:42 (18072): 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
20:04:57 (18072): C:/Windows/system32/cmd.exe exited; CPU time 1260.921875
20:04:57 (18072): 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: 39692332 bytes.
Dumping objects ->
{3850295} normal block at 0x000001A3AAAD8640, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850284} normal block at 0x000001A3AAAD8E90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850273} normal block at 0x000001A3AAAD8B80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850262} normal block at 0x000001A3AAAD8790, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850251} normal block at 0x000001A3AAAD8F70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850220} normal block at 0x000001A3AAA00470, 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) : {3850207} normal block at 0x000001A3A8DDF710, 8 bytes long.
Data: < $©£ > 00 00 24 A9 A3 01 00 00
{3848650} normal block at 0x000001A3A8DDF120, 8 bytes long.
Data: < ‰ªª£ > 80 89 AA AA A3 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001A3A8DDBE60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A3A8DD5E10, 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 0x000001A3A8DE95D0, 16 bytes long.
Data: <Ø¡Þ¨£ > D8 A1 DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A3A8DE93F0, 16 bytes long.
Data: <°¡Þ¨£ > B0 A1 DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A3A8DE52B0, 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 0x000001A3A8DE9490, 16 bytes long.
Data: < ¡Þ¨£ > 88 A1 DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A3A8DE91C0, 16 bytes long.
Data: <`¡Þ¨£ > 60 A1 DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A3A8DE93A0, 16 bytes long.
Data: <8¡Þ¨£ > 38 A1 DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A3A8DE9260, 16 bytes long.
Data: < ¡Þ¨£ > 10 A1 DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A3A8DE2DC0, 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 0x000001A3A8DE9990, 16 bytes long.
Data: <xðܨ£ > 78 F0 DC A8 A3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A3A8DE48F0, 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 0x000001A3A8DE9030, 16 bytes long.
Data: <Pðܨ£ > 50 F0 DC A8 A3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A3A8DE9D00, 16 bytes long.
Data: <(ðܨ£ > 28 F0 DC A8 A3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A3A8DE9CB0, 16 bytes long.
Data: < ðܨ£ > 00 F0 DC A8 A3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A3A8DE9C10, 16 bytes long.
Data: <Øïܨ£ > D8 EF DC A8 A3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A3A8DE9710, 16 bytes long.
Data: <°ïܨ£ > B0 EF DC A8 A3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A3A8DE9210, 16 bytes long.
Data: < ïܨ£ > 88 EF DC A8 A3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A3A8DE4A10, 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 0x000001A3A8DE8F90, 16 bytes long.
Data: <`ïܨ£ > 60 EF DC A8 A3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A3A8DCEF60, 320 bytes long.
Data: < Þ¨£ JÞ¨£ > 90 8F DE A8 A3 01 00 00 10 4A DE A8 A3 01 00 00
{279} normal block at 0x000001A3A8DE9620, 16 bytes long.
Data: <ð Þ¨£ > F0 A0 DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A3A8DE9B70, 16 bytes long.
Data: <È Þ¨£ > C8 A0 DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A3A8DE5370, 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 0x000001A3A8DE9AD0, 16 bytes long.
Data: <  Þ¨£ > A0 A0 DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A3A8DE5250, 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 0x000001A3A8DE9A80, 16 bytes long.
Data: <èŸÞ¨£ > E8 9F DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A3A8DE8F40, 16 bytes long.
Data: <ÀŸÞ¨£ > C0 9F DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A3A8DE8FE0, 16 bytes long.
Data: < ŸÞ¨£ > 98 9F DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A3A8DE97B0, 16 bytes long.
Data: <pŸÞ¨£ > 70 9F DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A3A8DE9120, 16 bytes long.
Data: <HŸÞ¨£ > 48 9F DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A3A8DE8EF0, 16 bytes long.
Data: < ŸÞ¨£ > 20 9F DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A3A8DE90D0, 16 bytes long.
Data: <`0Þ¨£ > 60 30 DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A3A8DE3060, 40 bytes long.
Data: <Ð Þ¨£ p  ª£ > D0 90 DE A8 A3 01 00 00 70 04 A0 AA A3 01 00 00
{265} normal block at 0x000001A3A8DE9BC0, 16 bytes long.
Data: < ŸÞ¨£ > 00 9F DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A3A8DE9A30, 16 bytes long.
Data: <ØžÞ¨£ > D8 9E DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A3A8DE4BF0, 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 0x000001A3A8DE9760, 16 bytes long.
Data: <°žÞ¨£ > B0 9E DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A3A8DE9EB0, 992 bytes long.
Data: <`—Þ¨£ ðKÞ¨£ > 60 97 DE A8 A3 01 00 00 F0 4B DE A8 A3 01 00 00
{97} normal block at 0x000001A3A8DE4FB0, 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 0x000001A3A8DDF0D0, 16 bytes long.
Data: <P-Þ¨£ > 50 2D DE A8 A3 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001A3A8DE2D50, 40 bytes long.
Data: <Ððݨ£ °OÞ¨£ > D0 F0 DD A8 A3 01 00 00 B0 4F DE A8 A3 01 00 00
{74} normal block at 0x000001A3A8DDFB20, 16 bytes long.
Data: < êlp÷ > 80 EA 6C 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A3A8DDF2B0, 16 bytes long.
Data: <@élp÷ > 40 E9 6C 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A3A8DDF210, 16 bytes long.
Data: <øWip÷ > F8 57 69 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A3A8DDF490, 16 bytes long.
Data: <ØWip÷ > D8 57 69 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A3A8DDFAD0, 16 bytes long.
Data: <P ip÷ > 50 04 69 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A3A8DDF030, 16 bytes long.
Data: <0 ip÷ > 30 04 69 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A3A8DDFA80, 16 bytes long.
Data: <à ip÷ > E0 02 69 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A3A8DDF3F0, 16 bytes long.
Data: < ip÷ > 10 04 69 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A3A8DDF6C0, 16 bytes long.
Data: <p ip÷ > 70 04 69 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A3A8DDEFE0, 16 bytes long.
Data: < Àgp÷ > 18 C0 67 70 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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