Task 38598538
| Name | BACE_A18_A09_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND5321_1 |
| Workunit | 31553699 |
| Created | 8 Apr 2026, 10:14:22 UTC |
| Sent | 8 Apr 2026, 10:14:26 UTC |
| Report deadline | 13 Apr 2026, 10:14:26 UTC |
| Received | 8 Apr 2026, 16:11:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638103 |
| Run time | 3 hours 25 min 18 sec |
| CPU time | 3 hours 23 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,485.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 636.42 MB |
| Peak swap size | 6.86 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:21:41 (7284): wrapper (7.9.26016): starting
14:21:41 (7284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A09_0.pdb
QB_A18_A09_0.xml
QB_A18_A09.inpcrd
QB_A18_A09_input.yaml
QB_A18_A09.pdb
QB_A18_A09.prmtop
QB_A18_A09_sys.xml
run.bat
run.sh
14:21:42 (7284): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:21:42 (7284): 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.
16:23:27 (21576): wrapper (7.9.26016): starting
16:23:27 (21576): 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: Exiting with failure status due to previous errors
18:11:13 (21576): C:/Windows/system32/cmd.exe exited; CPU time 6316.218750
18:11:13 (21576): 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: 109062402 bytes.
Dumping objects ->
{1627} normal block at 0x0000029BA4C95800, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1616} normal block at 0x0000029BA4C95950, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1605} normal block at 0x0000029BA4C95790, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1594} normal block at 0x0000029BA4C95E20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1583} normal block at 0x0000029BA4C95CD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1552} normal block at 0x0000029BA4C7F770, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1541} normal block at 0x0000029BA4C7F330, 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) : {1538} normal block at 0x0000029BA4C96C90, 8 bytes long.
Data: < > 00 00 02 A5 9B 02 00 00
{911} normal block at 0x0000029BA4C7E7E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x0000029BA4C965B0, 8 bytes long.
Data: < w > 10 77 C9 A4 9B 02 00 00
{291} normal block at 0x0000029BA4C821D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000029BA4C96D30, 16 bytes long.
Data: < v > 18 76 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029BA4C964C0, 16 bytes long.
Data: < u > F0 75 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029BA4C901F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000029BA4C97230, 16 bytes long.
Data: < u > C8 75 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029BA4C96380, 16 bytes long.
Data: < u > A0 75 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029BA4C96470, 16 bytes long.
Data: <xu > 78 75 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029BA4C96A10, 16 bytes long.
Data: <Pu > 50 75 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029BA4C95BF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000029BA4C96E70, 16 bytes long.
Data: <h > 68 19 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029BA4C90130, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000029BA4C96560, 16 bytes long.
Data: <@ > 40 19 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029BA4C96C40, 16 bytes long.
Data: < > 18 19 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000029BA4C96E20, 16 bytes long.
Data: < > F0 18 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029BA4C96F10, 16 bytes long.
Data: < > C8 18 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029BA4C96510, 16 bytes long.
Data: < > A0 18 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029BA4C96BF0, 16 bytes long.
Data: <x > 78 18 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029BA4C907F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000029BA4C97000, 16 bytes long.
Data: <P > 50 18 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029BA4C91850, 320 bytes long.
Data: < p > 00 70 C9 A4 9B 02 00 00 F0 07 C9 A4 9B 02 00 00
{270} normal block at 0x0000029BA4C96420, 16 bytes long.
Data: <0u > 30 75 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029BA4C96BA0, 16 bytes long.
Data: < u > 08 75 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029BA4C8FEF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000029BA4C96B50, 16 bytes long.
Data: < t > E0 74 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029BA4C90970, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000029BA4C963D0, 16 bytes long.
Data: <(t > 28 74 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029BA4C96600, 16 bytes long.
Data: < t > 00 74 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029BA4C96650, 16 bytes long.
Data: < s > D8 73 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029BA4C97050, 16 bytes long.
Data: < s > B0 73 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000029BA4C969C0, 16 bytes long.
Data: < s > 88 73 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029BA4C970F0, 16 bytes long.
Data: <`s > 60 73 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000029BA4C96740, 16 bytes long.
Data: < W > 20 57 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000029BA4C95720, 40 bytes long.
Data: <@g p > 40 67 C9 A4 9B 02 00 00 70 F7 C7 A4 9B 02 00 00
{256} normal block at 0x0000029BA4C96FB0, 16 bytes long.
Data: <@s > 40 73 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000029BA4C96330, 16 bytes long.
Data: < s > 18 73 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000029BA4C90070, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000029BA4C96D80, 16 bytes long.
Data: < r > F0 72 C9 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000029BA4C972F0, 992 bytes long.
Data: < m p > 80 6D C9 A4 9B 02 00 00 70 00 C9 A4 9B 02 00 00
{88} normal block at 0x0000029BA4C90730, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000029BA4C8E640, 16 bytes long.
Data: < > C0 F2 C7 A4 9B 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000029BA4C7F2C0, 40 bytes long.
Data: <@ 0 > 40 E6 C8 A4 9B 02 00 00 30 07 C9 A4 9B 02 00 00
{65} normal block at 0x0000029BA4C8E050, 16 bytes long.
Data: < > 80 EA A8 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029BA4C8DA60, 16 bytes long.
Data: <@ > 40 E9 A8 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029BA4C8D970, 16 bytes long.
Data: < W > F8 57 A5 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000029BA4C8E780, 16 bytes long.
Data: < W > D8 57 A5 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000029BA4C8DEC0, 16 bytes long.
Data: <P > 50 04 A5 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000029BA4C8E230, 16 bytes long.
Data: <0 > 30 04 A5 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000029BA4C8D880, 16 bytes long.
Data: < > E0 02 A5 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000029BA4C8DC40, 16 bytes long.
Data: < > 10 04 A5 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000029BA4C8E0F0, 16 bytes long.
Data: <p > 70 04 A5 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000029BA4C8D830, 16 bytes long.
Data: < > 18 C0 A3 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra