Task 38694217
| Name | test_928-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND2568_0 |
| Workunit | 31634980 |
| Created | 30 Oct 2026, 19:36:53 UTC |
| Sent | 30 Oct 2026, 19:36:56 UTC |
| Report deadline | 4 Nov 2026, 19:36:56 UTC |
| Received | 4 Nov 2026, 20:16:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643598 |
| Run time | 50 min 17 sec |
| CPU time | 46 min 14 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 6,823.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 878.22 MB |
| Peak swap size | 5.27 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:50:12 (39992): wrapper (7.9.26016): starting
21:50:12 (39992): 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
21:50:14 (39992): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:50:14 (39992): 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) : {3835392} normal block at 0x000002B6A51AFB50, 8 bytes long.
Data: < > 00 00 82 A5 B6 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000002B6A6FF4890, 1080 bytes long.
Data: < f d > 84 66 00 00 CD CD CD CD 64 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002B6A51B1010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:03:38 (50228): wrapper (7.9.26016): starting
21:03:45 (50228): 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\0\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
21:15:50 (50228): C:/Windows/system32/cmd.exe exited; CPU time 677.234375
21:15:50 (50228): 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: 16525216 bytes.
Dumping objects ->
{1824} normal block at 0x00000161E9D262C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1813} normal block at 0x00000161E9D26410, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1802} normal block at 0x00000161E9D25F40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1791} normal block at 0x00000161E9D263A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1780} normal block at 0x00000161E9D26250, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1749} normal block at 0x00000161E9D0D020, 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) : {1735} normal block at 0x00000161E9D25510, 8 bytes long.
Data: < 3 a > 00 00 33 EA 61 01 00 00
{308} normal block at 0x00000161E9D24DE0, 8 bytes long.
Data: < e a > B0 65 D2 E9 61 01 00 00
{299} normal block at 0x00000161E9D16860, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000161E9D24890, 16 bytes long.
Data: < \ a > A8 5C D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000161E9D24ED0, 16 bytes long.
Data: < \ a > 80 5C D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000161E9D1EE00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000161E9D250B0, 16 bytes long.
Data: <X\ a > 58 5C D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000161E9D252E0, 16 bytes long.
Data: <0\ a > 30 5C D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000161E9D25470, 16 bytes long.
Data: < \ a > 08 5C D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000161E9D25010, 16 bytes long.
Data: < [ a > E0 5B D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000161E9D26330, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000161E9D24930, 16 bytes long.
Data: < a > A8 E5 D1 E9 61 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000161E9D1EDA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000161E9D254C0, 16 bytes long.
Data: < a > 80 E5 D1 E9 61 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000161E9D24C50, 16 bytes long.
Data: <X a > 58 E5 D1 E9 61 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000161E9D24D90, 16 bytes long.
Data: <0 a > 30 E5 D1 E9 61 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000161E9D24750, 16 bytes long.
Data: < a > 08 E5 D1 E9 61 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000161E9D24BB0, 16 bytes long.
Data: < a > E0 E4 D1 E9 61 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000161E9D25380, 16 bytes long.
Data: < a > B8 E4 D1 E9 61 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000161E9D1ED40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000161E9D246B0, 16 bytes long.
Data: < a > 90 E4 D1 E9 61 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000161E9D1E490, 320 bytes long.
Data: < F a @ a > B0 46 D2 E9 61 01 00 00 40 ED D1 E9 61 01 00 00
{278} normal block at 0x00000161E9D24840, 16 bytes long.
Data: < [ a > C0 5B D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000161E9D24660, 16 bytes long.
Data: < [ a > 98 5B D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000161E9D1E740, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000161E9D24B10, 16 bytes long.
Data: <p[ a > 70 5B D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000161E9D1F520, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000161E9D247F0, 16 bytes long.
Data: < Z a > B8 5A D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000161E9D25060, 16 bytes long.
Data: < Z a > 90 5A D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000161E9D25420, 16 bytes long.
Data: <hZ a > 68 5A D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000161E9D24C00, 16 bytes long.
Data: <@Z a > 40 5A D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000161E9D24610, 16 bytes long.
Data: < Z a > 18 5A D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000161E9D24700, 16 bytes long.
Data: < Y a > F0 59 D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000161E9D247A0, 16 bytes long.
Data: < a > B0 CF D0 E9 61 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000161E9D0CFB0, 40 bytes long.
Data: < G a a > A0 47 D2 E9 61 01 00 00 20 D0 D0 E9 61 01 00 00
{264} normal block at 0x00000161E9D253D0, 16 bytes long.
Data: < Y a > D0 59 D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000161E9D24AC0, 16 bytes long.
Data: < Y a > A8 59 D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000161E9D1EC20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000161E9D245C0, 16 bytes long.
Data: < Y a > 80 59 D2 E9 61 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000161E9D25980, 992 bytes long.
Data: < E a a > C0 45 D2 E9 61 01 00 00 20 EC D1 E9 61 01 00 00
{96} normal block at 0x00000161E9D1F2E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000161E9D200E0, 16 bytes long.
Data: < a > C0 C3 D0 E9 61 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000161E9D0C3C0, 40 bytes long.
Data: < a a > E0 00 D2 E9 61 01 00 00 E0 F2 D1 E9 61 01 00 00
{73} normal block at 0x00000161E9D202C0, 16 bytes long.
Data: < R > 80 EA 52 E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000161E9D204A0, 16 bytes long.
Data: <@ R > 40 E9 52 E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000161E9D1FFF0, 16 bytes long.
Data: < WO > F8 57 4F E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000161E9D1FA50, 16 bytes long.
Data: < WO > D8 57 4F E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000161E9D20360, 16 bytes long.
Data: <P O > 50 04 4F E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000161E9D1FF50, 16 bytes long.
Data: <0 O > 30 04 4F E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000161E9D1FF00, 16 bytes long.
Data: < O > E0 02 4F E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000161E9D1FB90, 16 bytes long.
Data: < O > 10 04 4F E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000161E9D1F870, 16 bytes long.
Data: <p O > 70 04 4F E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000161E9D1FE10, 16 bytes long.
Data: < M > 18 C0 4D E3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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