Task 38656989
| Name | test_506-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND1799_0 |
| Workunit | 31600671 |
| Created | 24 Oct 2026, 11:12:10 UTC |
| Sent | 24 Oct 2026, 11:20:51 UTC |
| Report deadline | 29 Oct 2026, 11:20:51 UTC |
| Received | 24 Oct 2026, 21:38:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640055 |
| Run time | 18 min 43 sec |
| CPU time | 18 min 32 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 46,380.59 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 741.47 MB |
| Peak swap size | 11.50 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:09:53 (21688): wrapper (7.9.26016): starting
19:09:53 (21688): 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
19:09:54 (21688): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:09:54 (21688): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835108} normal block at 0x0000019E3EA229F0, 8 bytes long.
Data: < > > 00 00 F3 3E 9E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000019E40958450, 1080 bytes long.
Data: <4 > 34 14 00 00 CD CD CD CD D4 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019E3EA16170, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:25:30 (14380): wrapper (7.9.26016): starting
19:25:30 (14380): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\14\tmp" existiert bereits.
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
19:44:11 (14380): C:/Windows/system32/cmd.exe exited; CPU time 1112.968750
19:44:11 (14380): 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: 19582145 bytes.
Dumping objects ->
{1542} normal block at 0x000001B66FD14AC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x000001B66FD14A50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1520} normal block at 0x000001B66FD14DD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1509} normal block at 0x000001B66FD14820, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1498} normal block at 0x000001B66FD149E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1467} normal block at 0x000001B66FD0A110, 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) : {1454} normal block at 0x000001B66FD16460, 8 bytes long.
Data: < o > 00 00 CA 6F B6 01 00 00
{305} normal block at 0x000001B66FD16000, 8 bytes long.
Data: < h o > F0 68 D1 6F B6 01 00 00
{296} normal block at 0x000001B66FD07590, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001B66FD16410, 16 bytes long.
Data: < g o > F8 67 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B66FD16230, 16 bytes long.
Data: < g o > D0 67 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B66FD111D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001B66FD15F60, 16 bytes long.
Data: < g o > A8 67 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B66FD161E0, 16 bytes long.
Data: < g o > 80 67 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B66FD15510, 16 bytes long.
Data: <Xg o > 58 67 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B66FD163C0, 16 bytes long.
Data: <0g o > 30 67 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B66FD14C10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001B66FD15BA0, 16 bytes long.
Data: <( o > 28 FE CF 6F B6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B66FD11470, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001B66FD16140, 16 bytes long.
Data: < o > 00 FE CF 6F B6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B66FD15CE0, 16 bytes long.
Data: < o > D8 FD CF 6F B6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B66FD15F10, 16 bytes long.
Data: < o > B0 FD CF 6F B6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B66FD16370, 16 bytes long.
Data: < o > 88 FD CF 6F B6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B66FD15EC0, 16 bytes long.
Data: <` o > 60 FD CF 6F B6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B66FD162D0, 16 bytes long.
Data: <8 o > 38 FD CF 6F B6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B66FD11350, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001B66FD15AB0, 16 bytes long.
Data: < o > 10 FD CF 6F B6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B66FCFFD10, 320 bytes long.
Data: < Z o P o > B0 5A D1 6F B6 01 00 00 50 13 D1 6F B6 01 00 00
{275} normal block at 0x000001B66FD160F0, 16 bytes long.
Data: < g o > 10 67 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B66FD15560, 16 bytes long.
Data: < f o > E8 66 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B66FD113B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001B66FD16280, 16 bytes long.
Data: < f o > C0 66 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B66FD11110, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001B66FD15880, 16 bytes long.
Data: < f o > 08 66 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B66FD160A0, 16 bytes long.
Data: < e o > E0 65 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B66FD15BF0, 16 bytes long.
Data: < e o > B8 65 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B66FD15C90, 16 bytes long.
Data: < e o > 90 65 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B66FD16320, 16 bytes long.
Data: <he o > 68 65 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B66FD15E70, 16 bytes long.
Data: <@e o > 40 65 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B66FD15FB0, 16 bytes long.
Data: <pI o > 70 49 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B66FD14970, 40 bytes long.
Data: < _ o o > B0 5F D1 6F B6 01 00 00 10 A1 D0 6F B6 01 00 00
{261} normal block at 0x000001B66FD16190, 16 bytes long.
Data: < e o > 20 65 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B66FD16050, 16 bytes long.
Data: < d o > F8 64 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B66FD10E10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001B66FD15740, 16 bytes long.
Data: < d o > D0 64 D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B66FD164D0, 992 bytes long.
Data: <@W o o > 40 57 D1 6F B6 01 00 00 10 0E D1 6F B6 01 00 00
{93} normal block at 0x000001B66FD107B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001B66FD0FB10, 16 bytes long.
Data: < K o > A0 4B D1 6F B6 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001B66FD14BA0, 40 bytes long.
Data: < o o > 10 FB D0 6F B6 01 00 00 B0 07 D1 6F B6 01 00 00
{70} normal block at 0x000001B66FD0FF20, 16 bytes long.
Data: < \ > 80 EA 8D 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B66FD0F7F0, 16 bytes long.
Data: <@ \ > 40 E9 8D 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B66FD0F7A0, 16 bytes long.
Data: < W \ > F8 57 8A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B66FD106F0, 16 bytes long.
Data: < W \ > D8 57 8A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B66FD0F980, 16 bytes long.
Data: <P \ > 50 04 8A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B66FD0FAC0, 16 bytes long.
Data: <0 \ > 30 04 8A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B66FD0F890, 16 bytes long.
Data: < \ > E0 02 8A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B66FD0F930, 16 bytes long.
Data: < \ > 10 04 8A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B66FD0FED0, 16 bytes long.
Data: <p \ > 70 04 8A 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B66FD0F9D0, 16 bytes long.
Data: < \ > 18 C0 88 5C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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