Task 38600562
| Name | BACE_A16_A05_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND3443_1 |
| Workunit | 31554581 |
| Created | 9 Apr 2026, 4:39:20 UTC |
| Sent | 9 Apr 2026, 4:39:40 UTC |
| Report deadline | 14 Apr 2026, 4:39:40 UTC |
| Received | 9 Apr 2026, 21:22:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641633 |
| Run time | 9 hours 17 min 8 sec |
| CPU time | 9 hours 17 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 3,137.37 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 644.10 MB |
| Peak swap size | 6.66 GB |
| Peak disk usage | 4.40 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:43:16 (12856): wrapper (7.9.26016): starting
06:43:16 (12856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A05_0.pdb
QB_A16_A05_0.xml
QB_A16_A05.inpcrd
QB_A16_A05_input.yaml
QB_A16_A05.pdb
QB_A16_A05.prmtop
QB_A16_A05_sys.xml
run.bat
run.sh
06:43:22 (12856): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:43:22 (12856): 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\3\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\3\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) : {3835436} normal block at 0x000001CBF364D570, 8 bytes long.
Data: < > 00 00 0E F5 CB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001CBF54068B0, 1080 bytes long.
Data: < > DC 93 00 00 CD CD CD CD 90 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CBF362F710, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:23:46 (18380): wrapper (7.9.26016): starting
10:23:46 (18380): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850119} normal block at 0x00000216AAF2E0B0, 8 bytes long.
Data: < > 00 00 81 AC 16 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x00000216ACC168B0, 1080 bytes long.
Data: < ~ > 9C 7E 00 00 CD CD CD CD EC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000216AAF10110, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:52:23 (36764): wrapper (7.9.26016): starting
10:52:23 (36764): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
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: Exiting with failure status due to previous errors
23:22:03 (36764): C:/Windows/system32/cmd.exe exited; CPU time 26549.906250
23:22:03 (36764): 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: 862086108 bytes.
Dumping objects ->
{3850207} normal block at 0x0000029A5F2F14F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850196} normal block at 0x0000029A5F2F0CA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850185} normal block at 0x0000029A5F2F1480, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850174} normal block at 0x0000029A5F2F1640, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850163} normal block at 0x0000029A5F2F0D80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850132} normal block at 0x0000029A5F4CF970, 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) : {3850119} normal block at 0x0000029A5D67D570, 8 bytes long.
Data: < _š > 00 00 0C 5F 9A 02 00 00
{3848650} normal block at 0x0000029A5D67DA70, 8 bytes long.
Data: <°hN_š > B0 68 4E 5F 9A 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000029A5D660250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000029A5D66ACD0, 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 0x0000029A5D67E150, 16 bytes long.
Data: <xÃg]š > 78 C3 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000029A5D679BF0, 16 bytes long.
Data: <PÃg]š > 50 C3 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000029A5D67D1E0, 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 0x0000029A5D679BA0, 16 bytes long.
Data: <(Ãg]š > 28 C3 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029A5D679B00, 16 bytes long.
Data: < Ãg]š > 00 C3 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000029A5D679A60, 16 bytes long.
Data: <ØÂg]š > D8 C2 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029A5D6799C0, 16 bytes long.
Data: <°Âg]š > B0 C2 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000029A5D6788C0, 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 0x0000029A5D6798D0, 16 bytes long.
Data: < õe]š > 18 F5 65 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029A5D67C9A0, 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 0x0000029A5D6797E0, 16 bytes long.
Data: <ðôe]š > F0 F4 65 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000029A5D679790, 16 bytes long.
Data: <Èôe]š > C8 F4 65 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029A5D679740, 16 bytes long.
Data: < ôe]š > A0 F4 65 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029A5D6796F0, 16 bytes long.
Data: <xôe]š > 78 F4 65 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029A5D6796A0, 16 bytes long.
Data: <Pôe]š > 50 F4 65 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029A5D679E70, 16 bytes long.
Data: <(ôe]š > 28 F4 65 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029A5D67C4C0, 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 0x0000029A5D679D80, 16 bytes long.
Data: < ôe]š > 00 F4 65 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029A5D65F400, 320 bytes long.
Data: < g]š ÀÄg]š > 80 9D 67 5D 9A 02 00 00 C0 C4 67 5D 9A 02 00 00
{279} normal block at 0x0000029A5D679420, 16 bytes long.
Data: < Âg]š > 90 C2 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029A5D679290, 16 bytes long.
Data: <hÂg]š > 68 C2 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000029A5D67CDC0, 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 0x0000029A5D679650, 16 bytes long.
Data: <@Âg]š > 40 C2 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029A5D67D300, 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 0x0000029A5D679CE0, 16 bytes long.
Data: < Ág]š > 88 C1 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029A5D679240, 16 bytes long.
Data: <`Ág]š > 60 C1 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029A5D6791F0, 16 bytes long.
Data: <8Ág]š > 38 C1 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029A5D679AB0, 16 bytes long.
Data: < Ág]š > 10 C1 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029A5D6793D0, 16 bytes long.
Data: <èÀg]š > E8 C0 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029A5D679C90, 16 bytes long.
Data: <ÀÀg]š > C0 C0 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029A5D679F10, 16 bytes long.
Data: <`„g]š > 60 84 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029A5D678460, 40 bytes long.
Data: < Ÿg]š pùL_š > 10 9F 67 5D 9A 02 00 00 70 F9 4C 5F 9A 02 00 00
{265} normal block at 0x0000029A5D679EC0, 16 bytes long.
Data: < Àg]š > A0 C0 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029A5D679100, 16 bytes long.
Data: <xÀg]š > 78 C0 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029A5D670240, 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 0x0000029A5D679F60, 16 bytes long.
Data: <PÀg]š > 50 C0 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000029A5D67C050, 992 bytes long.
Data: <`Ÿg]š @ g]š > 60 9F 67 5D 9A 02 00 00 40 02 67 5D 9A 02 00 00
{97} normal block at 0x0000029A5D670DE0, 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 0x0000029A5D679560, 16 bytes long.
Data: < ‰g]š > A0 89 67 5D 9A 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000029A5D6789A0, 40 bytes long.
Data: <`•g]š à g]š > 60 95 67 5D 9A 02 00 00 E0 0D 67 5D 9A 02 00 00
{74} normal block at 0x0000029A5D679330, 16 bytes long.
Data: < êAÝ÷ > 80 EA 41 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000029A5D679470, 16 bytes long.
Data: <@éAÝ÷ > 40 E9 41 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000029A5D679970, 16 bytes long.
Data: <øW>Ý÷ > F8 57 3E DD F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000029A5D679010, 16 bytes long.
Data: <ØW>Ý÷ > D8 57 3E DD F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000029A5D679920, 16 bytes long.
Data: <P >Ý÷ > 50 04 3E DD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029A5D6790B0, 16 bytes long.
Data: <0 >Ý÷ > 30 04 3E DD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029A5D66B7B0, 16 bytes long.
Data: <à >Ý÷ > E0 02 3E DD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029A5D66B760, 16 bytes long.
Data: < >Ý÷ > 10 04 3E DD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029A5D66B5D0, 16 bytes long.
Data: <p >Ý÷ > 70 04 3E DD F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029A5D66C480, 16 bytes long.
Data: < À<Ý÷ > 18 C0 3C DD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra