Task 38667097
| Name | test_298-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND8529_1 |
| Workunit | 31609471 |
| Created | 25 Oct 2026, 6:19:24 UTC |
| Sent | 25 Oct 2026, 6:19:59 UTC |
| Report deadline | 30 Oct 2026, 6:19:59 UTC |
| Received | 25 Oct 2026, 12:16:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 556534 |
| Run time | 51 min 54 sec |
| CPU time | 42 min 33 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 13,171.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 707.88 MB |
| Peak swap size | 5.35 GB |
| Peak disk usage | 4.44 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:10:22 (35164): wrapper (7.9.26016): starting
12:10:22 (35164): 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
12:10:24 (35164): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:10:24 (35164): 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\4\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\4\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) : {3835280} normal block at 0x0000018FCC749CA0, 8 bytes long.
Data: < m > 00 00 6D CC 8F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833988} normal block at 0x0000018FCE13EB30, 1080 bytes long.
Data: <TX > 54 58 00 00 CD CD CD CD EC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000018FCC756250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:37:52 (17684): wrapper (7.9.26016): starting
12:37:52 (17684): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\4\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849963} normal block at 0x00000189C1149E70, 8 bytes long.
Data: < > 00 00 12 C1 89 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x00000189C2D48730, 1080 bytes long.
Data: <d > 64 D5 00 00 CD CD CD CD 80 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000189C1154DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:53:22 (31944): wrapper (7.9.26016): starting
12:53:22 (31944): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\4\tmp existe d‚j….
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
13:15:21 (31944): C:/Windows/system32/cmd.exe exited; CPU time 1234.859375
13:15:21 (31944): 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: 28609117 bytes.
Dumping objects ->
{3850052} normal block at 0x000001F1CBDC1330, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850041} normal block at 0x000001F1CBDC0ED0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850030} normal block at 0x000001F1CBDC1560, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850019} normal block at 0x000001F1CBDC0840, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850008} normal block at 0x000001F1CBDC0A70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849977} normal block at 0x000001F1CBED8DA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849966} normal block at 0x000001F1CBEEFD00, 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) : {3849963} normal block at 0x000001F1CA289F20, 8 bytes long.
Data: < ÝËñ > 00 00 DD CB F1 01 00 00
{3849306} normal block at 0x000001F1CBEF1920, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848672} normal block at 0x000001F1CA289C50, 8 bytes long.
Data: <ðæÜËñ > F0 E6 DC CB F1 01 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001F1CA296250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001F1CA298580, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{310} normal block at 0x000001F1CA297F60, 16 bytes long.
Data: < /)Êñ > 08 2F 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001F1CA297830, 16 bytes long.
Data: <à.)Êñ > E0 2E 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001F1CA293480, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{307} normal block at 0x000001F1CA297A60, 16 bytes long.
Data: <¸.)Êñ > B8 2E 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001F1CA2977E0, 16 bytes long.
Data: < .)Êñ > 90 2E 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001F1CA297E20, 16 bytes long.
Data: <h.)Êñ > 68 2E 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001F1CA297420, 16 bytes long.
Data: <@.)Êñ > 40 2E 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001F1CA294210, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{302} normal block at 0x000001F1CA297240, 16 bytes long.
Data: < %)Êñ > 18 25 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001F1CA293CC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{300} normal block at 0x000001F1CA297A10, 16 bytes long.
Data: <ð$)Êñ > F0 24 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F1CA297DD0, 16 bytes long.
Data: <È$)Êñ > C8 24 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F1CA2979C0, 16 bytes long.
Data: < $)Êñ > A0 24 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F1CA297790, 16 bytes long.
Data: <x$)Êñ > 78 24 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F1CA297E70, 16 bytes long.
Data: <P$)Êñ > 50 24 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F1CA297880, 16 bytes long.
Data: <($)Êñ > 28 24 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F1CA2931E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{292} normal block at 0x000001F1CA297BA0, 16 bytes long.
Data: < $)Êñ > 00 24 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F1CA292400, 320 bytes long.
Data: < {)Êñ à1)Êñ > A0 7B 29 CA F1 01 00 00 E0 31 29 CA F1 01 00 00
{290} normal block at 0x000001F1CA2976F0, 16 bytes long.
Data: < .)Êñ > 20 2E 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F1CA297AB0, 16 bytes long.
Data: <ø-)Êñ > F8 2D 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F1CA293F00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{287} normal block at 0x000001F1CA297600, 16 bytes long.
Data: <Ð-)Êñ > D0 2D 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F1CA293240, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{285} normal block at 0x000001F1CA297CE0, 16 bytes long.
Data: < -)Êñ > 18 2D 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F1CA2970B0, 16 bytes long.
Data: <ð,)Êñ > F0 2C 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F1CA297F10, 16 bytes long.
Data: <È,)Êñ > C8 2C 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F1CA297B50, 16 bytes long.
Data: < ,)Êñ > A0 2C 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F1CA2973D0, 16 bytes long.
Data: <x,)Êñ > 78 2C 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F1CA2975B0, 16 bytes long.
Data: <P,)Êñ > 50 2C 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F1CA297C90, 16 bytes long.
Data: < A)Êñ > A0 41 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F1CA2941A0, 40 bytes long.
Data: < |)Êñ   íËñ > 90 7C 29 CA F1 01 00 00 A0 8D ED CB F1 01 00 00
{276} normal block at 0x000001F1CA297290, 16 bytes long.
Data: <0,)Êñ > 30 2C 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F1CA297D80, 16 bytes long.
Data: < ,)Êñ > 08 2C 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F1CA2937E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{273} normal block at 0x000001F1CA297470, 16 bytes long.
Data: <à+)Êñ > E0 2B 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F1CA292BE0, 992 bytes long.
Data: <pt)Êñ à7)Êñ > 70 74 29 CA F1 01 00 00 E0 37 29 CA F1 01 00 00
{108} normal block at 0x000001F1CA293420, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{107} normal block at 0x000001F1CA28A4C0, 16 bytes long.
Data: <ÀG)Êñ > C0 47 29 CA F1 01 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x000001F1CA2947C0, 40 bytes long.
Data: <À¤(Êñ 4)Êñ > C0 A4 28 CA F1 01 00 00 20 34 29 CA F1 01 00 00
{85} normal block at 0x000001F1CA28A880, 16 bytes long.
Data: < ê"$÷ > 80 EA 22 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001F1CA289A70, 16 bytes long.
Data: <@é"$÷ > 40 E9 22 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001F1CA28A240, 16 bytes long.
Data: <øW $÷ > F8 57 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001F1CA289E80, 16 bytes long.
Data: <ØW $÷ > D8 57 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001F1CA28A8D0, 16 bytes long.
Data: <P $÷ > 50 04 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001F1CA289D90, 16 bytes long.
Data: <0 $÷ > 30 04 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001F1CA28A5B0, 16 bytes long.
Data: <à $÷ > E0 02 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001F1CA28A150, 16 bytes long.
Data: < $÷ > 10 04 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001F1CA289A20, 16 bytes long.
Data: <p $÷ > 70 04 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001F1CA28A420, 16 bytes long.
Data: < À $÷ > 18 C0 1D 24 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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