Task 38659785
| Name | test_1697-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND8596_0 |
| Workunit | 31603324 |
| Created | 24 Oct 2026, 13:36:55 UTC |
| Sent | 24 Oct 2026, 16:23:48 UTC |
| Report deadline | 29 Oct 2026, 16:23:48 UTC |
| Received | 24 Oct 2026, 21:52:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 654255 |
| Run time | 31 min 42 sec |
| CPU time | 29 min 39 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 12,956.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 679.49 MB |
| Peak swap size | 5.35 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:56:54 (14632): wrapper (7.9.26016): starting
18:56:54 (14632): 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
18:56:56 (14632): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:56:56 (14632): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
"DOSKEY" non Š riconosciuto come comando interno o esterno,
un programma eseguibile o un file batch.
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) : {3835204} normal block at 0x00000125B3A8E660, 8 bytes long.
Data: < % > 00 00 02 B4 25 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x00000125B5794770, 1080 bytes long.
Data: < 8 \ > DC 38 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000125B3A91940, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:11:10 (14512): wrapper (7.9.26016): starting
19:11:10 (14512): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
"DOSKEY" non Š riconosciuto come comando interno o esterno,
un programma eseguibile o un file batch.
Sottodirectory o file C:\ProgramData\BOINC\slots\0\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1545} normal block at 0x0000020B5E8F6E10, 8 bytes long.
Data: < ^ > 00 00 DF 5E 0B 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000020B5E8F7340, 1080 bytes long.
Data: < i H > D8 69 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
19:26:47 (28500): wrapper (7.9.26016): starting
19:26:47 (28500): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
"DOSKEY" non Š riconosciuto come comando interno o esterno,
un programma eseguibile o un file batch.
Sottodirectory o file C:\ProgramData\BOINC\slots\0\tmp gi… esistente.
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
19:31:45 (28500): C:/Windows/system32/cmd.exe exited; CPU time 259.453125
19:31:45 (28500): 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: 6114313 bytes.
Dumping objects ->
{1634} normal block at 0x000001F3142F58A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1623} normal block at 0x000001F3142F5670, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1612} normal block at 0x000001F3142F5830, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1601} normal block at 0x000001F3142F57C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1590} normal block at 0x000001F3142F5910, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1559} normal block at 0x000001F3142DF6A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1548} normal block at 0x000001F3142DC930, 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) : {1545} normal block at 0x000001F3142F6150, 8 bytes long.
Data: < > 00 00 85 14 F3 01 00 00
{917} normal block at 0x000001F3142DBD20, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{310} normal block at 0x000001F3142F68D0, 8 bytes long.
Data: <Ps/ > 50 73 2F 14 F3 01 00 00
{301} normal block at 0x000001F3142E7520, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001F3142F6420, 16 bytes long.
Data: <Xr/ > 58 72 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F3142F6560, 16 bytes long.
Data: <0r/ > 30 72 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F3142EFC30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001F3142F6380, 16 bytes long.
Data: < r/ > 08 72 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F3142F6060, 16 bytes long.
Data: < q/ > E0 71 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F3142F66F0, 16 bytes long.
Data: < q/ > B8 71 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F3142F6A10, 16 bytes long.
Data: < q/ > 90 71 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F3142F53D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001F3142F6010, 16 bytes long.
Data: < - > B8 BC 2D 14 F3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F3142EFA50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001F3142F6830, 16 bytes long.
Data: < - > 90 BC 2D 14 F3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F3142F6B50, 16 bytes long.
Data: <h - > 68 BC 2D 14 F3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F3142F6330, 16 bytes long.
Data: <@ - > 40 BC 2D 14 F3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F3142F6970, 16 bytes long.
Data: < - > 18 BC 2D 14 F3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F3142F66A0, 16 bytes long.
Data: < - > F0 BB 2D 14 F3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F3142F6D80, 16 bytes long.
Data: < - > C8 BB 2D 14 F3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F3142EFB10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001F3142F67E0, 16 bytes long.
Data: < - > A0 BB 2D 14 F3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F3142DBBA0, 320 bytes long.
Data: < g/ . > E0 67 2F 14 F3 01 00 00 10 FB 2E 14 F3 01 00 00
{280} normal block at 0x000001F3142F6920, 16 bytes long.
Data: <pq/ > 70 71 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F3142F5FC0, 16 bytes long.
Data: <Hq/ > 48 71 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F3142EF8D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001F3142F62E0, 16 bytes long.
Data: < q/ > 20 71 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F3142EFC90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001F3142F6D30, 16 bytes long.
Data: <hp/ > 68 70 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F3142F6EC0, 16 bytes long.
Data: <@p/ > 40 70 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F3142F64C0, 16 bytes long.
Data: < p/ > 18 70 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F3142F6100, 16 bytes long.
Data: < o/ > F0 6F 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F3142F6E20, 16 bytes long.
Data: < o/ > C8 6F 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F3142F5F70, 16 bytes long.
Data: < o/ > A0 6F 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F3142F6E70, 16 bytes long.
Data: < V/ > 00 56 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F3142F5600, 40 bytes long.
Data: <pn/ - > 70 6E 2F 14 F3 01 00 00 A0 F6 2D 14 F3 01 00 00
{266} normal block at 0x000001F3142F6B00, 16 bytes long.
Data: < o/ > 80 6F 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F3142F6510, 16 bytes long.
Data: <Xo/ > 58 6F 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F3142EFED0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001F3142F6C90, 16 bytes long.
Data: <0o/ > 30 6F 2F 14 F3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F3142F6F30, 992 bytes long.
Data: < l/ . > 90 6C 2F 14 F3 01 00 00 D0 FE 2E 14 F3 01 00 00
{98} normal block at 0x000001F3142EFE70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001F3142EE7D0, 16 bytes long.
Data: < - > C0 C8 2D 14 F3 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001F3142DC8C0, 40 bytes long.
Data: < . p . > D0 E7 2E 14 F3 01 00 00 70 FE 2E 14 F3 01 00 00
{75} normal block at 0x000001F3142EE2D0, 16 bytes long.
Data: < > 80 EA DA F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001F3142ED920, 16 bytes long.
Data: <@ > 40 E9 DA F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F3142ED880, 16 bytes long.
Data: < W > F8 57 D7 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F3142EDBA0, 16 bytes long.
Data: < W > D8 57 D7 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F3142EDC90, 16 bytes long.
Data: <P > 50 04 D7 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F3142EE550, 16 bytes long.
Data: <0 > 30 04 D7 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F3142EE780, 16 bytes long.
Data: < > E0 02 D7 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F3142EDD80, 16 bytes long.
Data: < > 10 04 D7 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F3142EE690, 16 bytes long.
Data: <p > 70 04 D7 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F3142EE640, 16 bytes long.
Data: < > 18 C0 D5 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra