Task 38668984

Name	test_605-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND7567_0
Workunit	31611387
Created	25 Oct 2026, 13:18:39 UTC
Sent	25 Oct 2026, 13:18:51 UTC
Report deadline	30 Oct 2026, 13:18:51 UTC
Received	26 Oct 2026, 7:30:37 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	631132
Run time	1 hours 2 min 54 sec
CPU time	55 min 40 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	22,068.26 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	708.17 MB
Peak swap size	6.88 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:41:53 (2564): wrapper (7.9.26016): starting
00:41:53 (2564): 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
00:41:54 (2564): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:41:54 (2564): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835434} normal block at 0x000001B73EC0ED70, 8 bytes long.
 Data: <   ?    > 00 00 05 3F B7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834056} normal block at 0x000001B740C941B0, 1080 bytes long.
 Data: < ]              > A4 5D 00 00 CD CD CD CD B4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B73EC10ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:27:23 (23648): wrapper (7.9.26016): starting
15:27:23 (23648): 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\14\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\14\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.
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
16:30:16 (23648): C:/Windows/system32/cmd.exe exited; CPU time 3340.343750
16:30:16 (23648): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 62520921 bytes.
Dumping objects ->
{1772} normal block at 0x000001D3343A4D90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1761} normal block at 0x000001D3343A48C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1750} normal block at 0x000001D3343A4770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1739} normal block at 0x000001D3343A4690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1728} normal block at 0x000001D3343A4C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1697} normal block at 0x000001D33438B5E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1686} normal block at 0x000001D33438E560, 180 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) : {1683} normal block at 0x000001D3343A55D0, 8 bytes long.
 Data: <   4    > 00 00 89 34 D3 01 00 00 
{981} normal block at 0x000001D33438EEB0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{306} normal block at 0x000001D3343A5CB0, 8 bytes long.
 Data: <`i:4    > 60 69 3A 34 D3 01 00 00 
{297} normal block at 0x000001D3343969F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D3343A62A0, 16 bytes long.
 Data: <hh:4            > 68 68 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D3343A6480, 16 bytes long.
 Data: <@h:4            > 40 68 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D33439FDA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D3343A5D00, 16 bytes long.
 Data: < h:4            > 18 68 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D3343A5710, 16 bytes long.
 Data: < g:4            > F0 67 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D3343A6160, 16 bytes long.
 Data: < g:4            > C8 67 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D3343A57B0, 16 bytes long.
 Data: < g:4            > A0 67 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D3343A4BD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D3343A59E0, 16 bytes long.
 Data: <x 84            > 78 B5 38 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D3343A0640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D3343A5580, 16 bytes long.
 Data: <P 84            > 50 B5 38 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D3343A5760, 16 bytes long.
 Data: <( 84            > 28 B5 38 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D3343A5B20, 16 bytes long.
 Data: <  84            > 00 B5 38 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D3343A5C10, 16 bytes long.
 Data: <  84            > D8 B4 38 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D3343A5DA0, 16 bytes long.
 Data: <  84            > B0 B4 38 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D3343A5A80, 16 bytes long.
 Data: <  84            > 88 B4 38 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D3343A0160, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D3343A5EE0, 16 bytes long.
 Data: <` 84            > 60 B4 38 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D33438B460, 320 bytes long.
 Data: < ^:4    ` :4    > E0 5E 3A 34 D3 01 00 00 60 01 3A 34 D3 01 00 00 
{276} normal block at 0x000001D3343A63E0, 16 bytes long.
 Data: < g:4            > 80 67 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D3343A5AD0, 16 bytes long.
 Data: <Xg:4            > 58 67 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D33439FF20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D3343A5FD0, 16 bytes long.
 Data: <0g:4            > 30 67 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D3343A0580, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D3343A5800, 16 bytes long.
 Data: <xf:4            > 78 66 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D3343A5670, 16 bytes long.
 Data: <Pf:4            > 50 66 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D3343A6020, 16 bytes long.
 Data: <(f:4            > 28 66 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D3343A6390, 16 bytes long.
 Data: < f:4            > 00 66 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D3343A5B70, 16 bytes long.
 Data: < e:4            > D8 65 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D3343A5A30, 16 bytes long.
 Data: < e:4            > B0 65 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D3343A6070, 16 bytes long.
 Data: <`K:4            > 60 4B 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D3343A4B60, 40 bytes long.
 Data: <p`:4      84    > 70 60 3A 34 D3 01 00 00 E0 B5 38 34 D3 01 00 00 
{262} normal block at 0x000001D3343A6110, 16 bytes long.
 Data: < e:4            > 90 65 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D3343A6340, 16 bytes long.
 Data: <he:4            > 68 65 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D3343A0100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D3343A5C60, 16 bytes long.
 Data: <@e:4            > 40 65 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D3343A6540, 992 bytes long.
 Data: <`\:4      :4    > 60 5C 3A 34 D3 01 00 00 00 01 3A 34 D3 01 00 00 
{94} normal block at 0x000001D33439F860, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D33439EAA0, 16 bytes long.
 Data: < J:4            > F0 4A 3A 34 D3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D3343A4AF0, 40 bytes long.
 Data: <  94    ` 94    > A0 EA 39 34 D3 01 00 00 60 F8 39 34 D3 01 00 00 
{69} normal block at 0x000001D33439EEB0, 16 bytes long.
 Data: <                > 80 EA F1 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D33439F220, 16 bytes long.
 Data: <@               > 40 E9 F1 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D33439E910, 16 bytes long.
 Data: < W              > F8 57 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D33439F540, 16 bytes long.
 Data: < W              > D8 57 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D33439EC80, 16 bytes long.
 Data: <P               > 50 04 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D33439F1D0, 16 bytes long.
 Data: <0               > 30 04 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D33439EC30, 16 bytes long.
 Data: <                > E0 02 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D33439F4A0, 16 bytes long.
 Data: <                > 10 04 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D33439EA00, 16 bytes long.
 Data: <p               > 70 04 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D33439F450, 16 bytes long.
 Data: <                > 18 C0 EC A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>