Task 38673200
| Name | test_839-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND2081_0 |
| Workunit | 31615296 |
| Created | 26 Oct 2026, 1:49:43 UTC |
| Sent | 26 Oct 2026, 1:49:44 UTC |
| Report deadline | 31 Oct 2026, 1:49:44 UTC |
| Received | 26 Oct 2026, 4:47:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 539539 |
| Run time | 1 hours 4 min 41 sec |
| CPU time | 1 hours 3 min |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 4,056.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 657.98 MB |
| Peak swap size | 5.22 GB |
| Peak disk usage | 3.84 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:19:30 (9868): wrapper (7.9.26016): starting
04:19:30 (9868): 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
04:19:31 (9868): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:19:31 (9868): 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) : {3835183} normal block at 0x0000022A68DC7610, 8 bytes long.
Data: < h* > 00 00 D9 68 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000022A68E42AC0, 1080 bytes long.
Data: <8@ d > 38 40 00 00 CD CD CD CD 64 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022A68DD0990, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
04:50:25 (6732): wrapper (7.9.26016): starting
04:50:25 (6732): 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
05:47:02 (6732): C:/Windows/system32/cmd.exe exited; CPU time 3345.296875
05:47:02 (6732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 52338689 bytes.
Dumping objects ->
{1625} normal block at 0x00000124B9F51870, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1614} normal block at 0x00000124B9F51E20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1603} normal block at 0x00000124B9F51F70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1592} normal block at 0x00000124B9F51BF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1581} normal block at 0x00000124B9F518E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1550} normal block at 0x00000124B9F4D290, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x00000124B9F4D1F0, 85 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) : {1536} normal block at 0x00000124B9F529E0, 8 bytes long.
Data: < $ > 00 00 F0 B9 24 01 00 00
{908} normal block at 0x00000124B9F3B170, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{298} normal block at 0x00000124B9F52C60, 8 bytes long.
Data: <`8 $ > 60 38 F5 B9 24 01 00 00
{289} normal block at 0x00000124B9F35F00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x00000124B9F526C0, 16 bytes long.
Data: <h7 $ > 68 37 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000124B9F521C0, 16 bytes long.
Data: <@7 $ > 40 37 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000124B9F4D9B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x00000124B9F52F30, 16 bytes long.
Data: < 7 $ > 18 37 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000124B9F52C10, 16 bytes long.
Data: < 6 $ > F0 36 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000124B9F52990, 16 bytes long.
Data: < 6 $ > C8 36 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000124B9F52FD0, 16 bytes long.
Data: < 6 $ > A0 36 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000124B9F51D40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x00000124B9F52D50, 16 bytes long.
Data: < ^ $ > 98 5E F3 B9 24 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000124B9F4D950, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x00000124B9F52B70, 16 bytes long.
Data: <p^ $ > 70 5E F3 B9 24 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000124B9F52DF0, 16 bytes long.
Data: <H^ $ > 48 5E F3 B9 24 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000124B9F528F0, 16 bytes long.
Data: < ^ $ > 20 5E F3 B9 24 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000124B9F52CB0, 16 bytes long.
Data: < ] $ > F8 5D F3 B9 24 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000124B9F528A0, 16 bytes long.
Data: < ] $ > D0 5D F3 B9 24 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000124B9F52940, 16 bytes long.
Data: < ] $ > A8 5D F3 B9 24 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000124B9F4DE30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x00000124B9F52850, 16 bytes long.
Data: < ] $ > 80 5D F3 B9 24 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000124B9F35D80, 320 bytes long.
Data: <P( $ 0 $ > 50 28 F5 B9 24 01 00 00 30 DE F4 B9 24 01 00 00
{268} normal block at 0x00000124B9F52350, 16 bytes long.
Data: < 6 $ > 80 36 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000124B9F52530, 16 bytes long.
Data: <X6 $ > 58 36 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000124B9F4DFB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x00000124B9F52580, 16 bytes long.
Data: <06 $ > 30 36 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000124B9F4DD70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x00000124B9F52300, 16 bytes long.
Data: <x5 $ > 78 35 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000124B9F52800, 16 bytes long.
Data: <P5 $ > 50 35 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000124B9F52D00, 16 bytes long.
Data: <(5 $ > 28 35 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000124B9F52170, 16 bytes long.
Data: < 5 $ > 00 35 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000124B9F52440, 16 bytes long.
Data: < 4 $ > D8 34 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000124B9F52260, 16 bytes long.
Data: < 4 $ > B0 34 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000124B9F52120, 16 bytes long.
Data: < $ > 80 1B F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000124B9F51B80, 40 bytes long.
Data: < ! $ $ > 20 21 F5 B9 24 01 00 00 90 D2 F4 B9 24 01 00 00
{254} normal block at 0x00000124B9F52760, 16 bytes long.
Data: < 4 $ > 90 34 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000124B9F52EE0, 16 bytes long.
Data: <h4 $ > 68 34 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000124B9F4E250, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x00000124B9F522B0, 16 bytes long.
Data: <@4 $ > 40 34 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000124B9F53440, 992 bytes long.
Data: < " $ P $ > B0 22 F5 B9 24 01 00 00 50 E2 F4 B9 24 01 00 00
{86} normal block at 0x00000124B9F4DA70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x00000124B9F480E0, 16 bytes long.
Data: < $ > C0 19 F5 B9 24 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000124B9F519C0, 40 bytes long.
Data: < $ p $ > E0 80 F4 B9 24 01 00 00 70 DA F4 B9 24 01 00 00
{63} normal block at 0x00000124B9F48040, 16 bytes long.
Data: < % > 80 EA 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000124B9F48090, 16 bytes long.
Data: <@ % > 40 E9 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000124B9F47BE0, 16 bytes long.
Data: < W" > F8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000124B9F47960, 16 bytes long.
Data: < W" > D8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000124B9F47910, 16 bytes long.
Data: <P " > 50 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000124B9F47B40, 16 bytes long.
Data: <0 " > 30 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000124B9F47AA0, 16 bytes long.
Data: < " > E0 02 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000124B9F47550, 16 bytes long.
Data: < " > 10 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000124B9F47A50, 16 bytes long.
Data: <p " > 70 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000124B9F47500, 16 bytes long.
Data: < > 18 C0 20 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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