Task 38650071
| Name | test_102-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND8605_0 |
| Workunit | 31594600 |
| Created | 23 Oct 2026, 22:40:45 UTC |
| Sent | 23 Oct 2026, 22:54:34 UTC |
| Report deadline | 28 Oct 2026, 22:54:34 UTC |
| Received | 23 Oct 2026, 23:59:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618046 |
| Run time | 14 min 57 sec |
| CPU time | 13 min 14 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 45,115.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 733.95 MB |
| Peak swap size | 11.49 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:40:18 (39552): wrapper (7.9.26016): starting
01:40:18 (39552): 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
01:40:19 (39552): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:40:19 (39552): 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\1\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\1\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) : {3835187} normal block at 0x0000020B2B85D4A0, 8 bytes long.
Data: < + > 00 00 D6 2B 0B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000020B2B85DBD0, 1080 bytes long.
Data: <H > 48 99 00 00 CD CD CD CD 90 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020B2B8722C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:48:56 (13280): wrapper (7.9.26016): starting
01:48:56 (13280): 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\1\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
01:58:57 (13280): C:/Windows/system32/cmd.exe exited; CPU time 560.578125
01:58:57 (13280): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 13786334 bytes.
Dumping objects ->
{1621} normal block at 0x0000026517B57500, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1610} normal block at 0x0000026517B57570, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1599} normal block at 0x0000026517B57420, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1588} normal block at 0x0000026517B57810, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1577} normal block at 0x0000026517B573B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1546} normal block at 0x0000026517B3B9D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1535} normal block at 0x0000026517B4F300, 102 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) : {1532} normal block at 0x0000026517B58A00, 8 bytes long.
Data: < e > 00 00 FE 17 65 02 00 00
{911} normal block at 0x0000026517B48C20, 102 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 0x0000026517B589B0, 8 bytes long.
Data: <p e > 70 90 B5 17 65 02 00 00
{297} normal block at 0x0000026517B45EB0, 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 0x0000026517B586E0, 16 bytes long.
Data: <x e > 78 8F B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026517B585F0, 16 bytes long.
Data: <P e > 50 8F B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026517B4FCC0, 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 0x0000026517B58230, 16 bytes long.
Data: <( e > 28 8F B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026517B582D0, 16 bytes long.
Data: < e > 00 8F B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026517B585A0, 16 bytes long.
Data: < e > D8 8E B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026517B580F0, 16 bytes long.
Data: < e > B0 8E B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026517B577A0, 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 0x0000026517B57FB0, 16 bytes long.
Data: < e > E8 F2 B3 17 65 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026517B4F960, 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 0x0000026517B57DD0, 16 bytes long.
Data: < e > C0 F2 B3 17 65 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026517B58690, 16 bytes long.
Data: < e > 98 F2 B3 17 65 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026517B58550, 16 bytes long.
Data: <p e > 70 F2 B3 17 65 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026517B58050, 16 bytes long.
Data: <H e > 48 F2 B3 17 65 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026517B57D80, 16 bytes long.
Data: < e > 20 F2 B3 17 65 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026517B587D0, 16 bytes long.
Data: < e > F8 F1 B3 17 65 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026517B4FC60, 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 0x0000026517B581E0, 16 bytes long.
Data: < e > D0 F1 B3 17 65 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026517B3F1D0, 320 bytes long.
Data: < e ` e > E0 81 B5 17 65 02 00 00 60 FC B4 17 65 02 00 00
{276} normal block at 0x0000026517B58910, 16 bytes long.
Data: < e > 90 8E B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026517B58460, 16 bytes long.
Data: <h e > 68 8E B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026517B50200, 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 0x0000026517B58640, 16 bytes long.
Data: <@ e > 40 8E B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026517B4F9C0, 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 0x0000026517B58190, 16 bytes long.
Data: < e > 88 8D B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026517B58500, 16 bytes long.
Data: <` e > 60 8D B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026517B57D30, 16 bytes long.
Data: <8 e > 38 8D B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026517B57CE0, 16 bytes long.
Data: < e > 10 8D B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026517B58000, 16 bytes long.
Data: < e > E8 8C B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026517B57EC0, 16 bytes long.
Data: < e > C0 8C B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026517B58140, 16 bytes long.
Data: <Pv e > 50 76 B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026517B57650, 40 bytes long.
Data: <@ e e > 40 81 B5 17 65 02 00 00 D0 B9 B3 17 65 02 00 00
{262} normal block at 0x0000026517B58B90, 16 bytes long.
Data: < e > A0 8C B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026517B58AF0, 16 bytes long.
Data: <x e > 78 8C B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026517B4FC00, 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 0x0000026517B580A0, 16 bytes long.
Data: <P e > 50 8C B5 17 65 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026517B58C50, 992 bytes long.
Data: < e e > A0 80 B5 17 65 02 00 00 00 FC B4 17 65 02 00 00
{94} normal block at 0x0000026517B502C0, 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 0x0000026517B4DF60, 16 bytes long.
Data: < e > B0 D7 B3 17 65 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000026517B3D7B0, 40 bytes long.
Data: <` e e > 60 DF B4 17 65 02 00 00 C0 02 B5 17 65 02 00 00
{71} normal block at 0x0000026517B4D790, 16 bytes long.
Data: < : > 80 EA 3A A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026517B4DE70, 16 bytes long.
Data: <@ : > 40 E9 3A A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026517B4DB50, 16 bytes long.
Data: < W7 > F8 57 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026517B4DEC0, 16 bytes long.
Data: < W7 > D8 57 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026517B4D970, 16 bytes long.
Data: <P 7 > 50 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026517B4D6A0, 16 bytes long.
Data: <0 7 > 30 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026517B4E190, 16 bytes long.
Data: < 7 > E0 02 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026517B4D830, 16 bytes long.
Data: < 7 > 10 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026517B4DD30, 16 bytes long.
Data: <p 7 > 70 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026517B4E5F0, 16 bytes long.
Data: < 5 > 18 C0 35 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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