Task 38658751
| Name | test_523-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND2077_0 |
| Workunit | 31602319 |
| Created | 24 Oct 2026, 12:59:05 UTC |
| Sent | 24 Oct 2026, 13:09:29 UTC |
| Report deadline | 29 Oct 2026, 13:09:29 UTC |
| Received | 25 Oct 2026, 10:57:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627928 |
| Run time | 20 min 50 sec |
| CPU time | 20 min 50 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 84,053.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 742.42 MB |
| Peak swap size | 13.15 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:10:38 (27584): wrapper (7.9.26016): starting
15:10:38 (27584): 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
15:10:39 (27584): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:10:39 (27584): 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\32\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\32\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) : {3835131} normal block at 0x0000021FE8592170, 8 bytes long.
Data: < R > 00 00 52 E8 1F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000021FE85BD640, 1080 bytes long.
Data: <XT ` > 58 54 00 00 CD CD CD CD 60 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021FE858C860, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:48:39 (23532): wrapper (7.9.26016): starting
11:48:39 (23532): 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\32\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
11:57:16 (23532): C:/Windows/system32/cmd.exe exited; CPU time 500.546875
11:57:16 (23532): 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: 9316015 bytes.
Dumping objects ->
{1561} normal block at 0x000001D355925700, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1550} normal block at 0x000001D355925620, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x000001D3559255B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1528} normal block at 0x000001D355925850, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1517} normal block at 0x000001D355925690, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1486} normal block at 0x000001D35590BC80, 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) : {1473} normal block at 0x000001D3559262C0, 8 bytes long.
Data: < U > 00 00 8C 55 D3 01 00 00
{309} normal block at 0x000001D355925F00, 8 bytes long.
Data: < r U > 90 72 92 55 D3 01 00 00
{300} normal block at 0x000001D355917530, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001D355926220, 16 bytes long.
Data: < q U > 98 71 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001D3559260E0, 16 bytes long.
Data: <pq U > 70 71 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D35591DFA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001D355926090, 16 bytes long.
Data: <Hq U > 48 71 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D355926D60, 16 bytes long.
Data: < q U > 20 71 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D355926770, 16 bytes long.
Data: < p U > F8 70 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D355925F50, 16 bytes long.
Data: < p U > D0 70 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D3559259A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001D3559267C0, 16 bytes long.
Data: < U > F8 F9 90 55 D3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D35591E300, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001D355925EB0, 16 bytes long.
Data: < U > D0 F9 90 55 D3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D355926040, 16 bytes long.
Data: < U > A8 F9 90 55 D3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D355926270, 16 bytes long.
Data: < U > 80 F9 90 55 D3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D355926540, 16 bytes long.
Data: <X U > 58 F9 90 55 D3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D3559264F0, 16 bytes long.
Data: <0 U > 30 F9 90 55 D3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D355926900, 16 bytes long.
Data: < U > 08 F9 90 55 D3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D35591E780, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001D355926950, 16 bytes long.
Data: < U > E0 F8 90 55 D3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D35590F8E0, 320 bytes long.
Data: <Pi U U > 50 69 92 55 D3 01 00 00 80 E7 91 55 D3 01 00 00
{279} normal block at 0x000001D355925FF0, 16 bytes long.
Data: < p U > B0 70 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D355926810, 16 bytes long.
Data: < p U > 88 70 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D35591DA60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001D355926720, 16 bytes long.
Data: <`p U > 60 70 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D35591DDC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001D355926360, 16 bytes long.
Data: < o U > A8 6F 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D355926400, 16 bytes long.
Data: < o U > 80 6F 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D355926180, 16 bytes long.
Data: <Xo U > 58 6F 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D3559268B0, 16 bytes long.
Data: <0o U > 30 6F 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D355926590, 16 bytes long.
Data: < o U > 08 6F 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D355926A90, 16 bytes long.
Data: < n U > E0 6E 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D3559264A0, 16 bytes long.
Data: < S U > 80 53 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D355925380, 40 bytes long.
Data: < d U U > A0 64 92 55 D3 01 00 00 80 BC 90 55 D3 01 00 00
{265} normal block at 0x000001D3559266D0, 16 bytes long.
Data: < n U > C0 6E 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D355926C20, 16 bytes long.
Data: < n U > 98 6E 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D35591DCA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001D355925FA0, 16 bytes long.
Data: <pn U > 70 6E 92 55 D3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D355926E70, 992 bytes long.
Data: < _ U U > A0 5F 92 55 D3 01 00 00 A0 DC 91 55 D3 01 00 00
{97} normal block at 0x000001D35591E420, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001D35591FEA0, 16 bytes long.
Data: <0 U > 30 EB 90 55 D3 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001D35590EB30, 40 bytes long.
Data: < U U > A0 FE 91 55 D3 01 00 00 20 E4 91 55 D3 01 00 00
{74} normal block at 0x000001D35591F8B0, 16 bytes long.
Data: < \ > 80 EA 5C D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001D355920710, 16 bytes long.
Data: <@ \ > 40 E9 5C D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001D355920530, 16 bytes long.
Data: < WY > F8 57 59 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D3559202B0, 16 bytes long.
Data: < WY > D8 57 59 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D35591F950, 16 bytes long.
Data: <P Y > 50 04 59 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D35591F9F0, 16 bytes long.
Data: <0 Y > 30 04 59 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D355920170, 16 bytes long.
Data: < Y > E0 02 59 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D3559204E0, 16 bytes long.
Data: < Y > 10 04 59 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D35591F860, 16 bytes long.
Data: <p Y > 70 04 59 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D35591FDB0, 16 bytes long.
Data: < W > 18 C0 57 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra