Task 38644545
| Name | BACE_A33_A34_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND6511_1 |
| Workunit | 31590036 |
| Created | 8 May 2026, 21:27:31 UTC |
| Sent | 8 May 2026, 21:27:39 UTC |
| Report deadline | 13 May 2026, 21:27:39 UTC |
| Received | 9 May 2026, 15:23:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651945 |
| Run time | 5 hours 23 min 23 sec |
| CPU time | 5 hours 16 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,351.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 608.50 MB |
| Peak swap size | 8.29 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:29:44 (7488): wrapper (7.9.26016): starting
17:29:44 (7488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A34_0.pdb
QB_A33_A34_0.xml
QB_A33_A34.inpcrd
QB_A33_A34_input.yaml
QB_A33_A34.pdb
QB_A33_A34.prmtop
QB_A33_A34_sys.xml
run.bat
run.sh
17:29:46 (7488): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:29:46 (7488): 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\16\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\16\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.
09:55:01 (1236): wrapper (7.9.26016): starting
09:55:01 (1236): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
11:20:41 (1236): C:/Windows/system32/cmd.exe exited; CPU time 4955.875000
11:20:41 (1236): 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: 93723091 bytes.
Dumping objects ->
{1610} normal block at 0x000002C89C284C00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1599} normal block at 0x000002C89C284C70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1588} normal block at 0x000002C89C284B90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1577} normal block at 0x000002C89C284810, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1566} normal block at 0x000002C89C2847A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1535} normal block at 0x000002C89C27E790, 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) : {1522} normal block at 0x000002C89C285DB0, 8 bytes long.
Data: < d > 00 00 64 9C C8 02 00 00
{307} normal block at 0x000002C89C2862B0, 8 bytes long.
Data: < g( > 90 67 28 9C C8 02 00 00
{298} normal block at 0x000002C89C276590, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002C89C2854A0, 16 bytes long.
Data: < f( > 98 66 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002C89C285860, 16 bytes long.
Data: <pf( > 70 66 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002C89C27FE10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002C89C286260, 16 bytes long.
Data: <Hf( > 48 66 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C89C285450, 16 bytes long.
Data: < f( > 20 66 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002C89C285D60, 16 bytes long.
Data: < e( > F8 65 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002C89C285AE0, 16 bytes long.
Data: < e( > D0 65 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C89C284A40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002C89C285BD0, 16 bytes long.
Data: < & > 88 EE 26 9C C8 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002C89C280170, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002C89C285B80, 16 bytes long.
Data: <` & > 60 EE 26 9C C8 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002C89C286210, 16 bytes long.
Data: <8 & > 38 EE 26 9C C8 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002C89C286170, 16 bytes long.
Data: < & > 10 EE 26 9C C8 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C89C285590, 16 bytes long.
Data: < & > E8 ED 26 9C C8 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C89C2861C0, 16 bytes long.
Data: < & > C0 ED 26 9C C8 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002C89C285FE0, 16 bytes long.
Data: < & > 98 ED 26 9C C8 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C89C2801D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002C89C285C70, 16 bytes long.
Data: <p & > 70 ED 26 9C C8 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C89C26ED70, 320 bytes long.
Data: <p\( ( > 70 5C 28 9C C8 02 00 00 D0 01 28 9C C8 02 00 00
{277} normal block at 0x000002C89C286300, 16 bytes long.
Data: < e( > B0 65 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002C89C286120, 16 bytes long.
Data: < e( > 88 65 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002C89C280110, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002C89C285810, 16 bytes long.
Data: <`e( > 60 65 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002C89C27FC90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002C89C285D10, 16 bytes long.
Data: < d( > A8 64 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002C89C2860D0, 16 bytes long.
Data: < d( > 80 64 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002C89C285E50, 16 bytes long.
Data: <Xd( > 58 64 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002C89C285F90, 16 bytes long.
Data: <0d( > 30 64 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C89C285A40, 16 bytes long.
Data: < d( > 08 64 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C89C286080, 16 bytes long.
Data: < c( > E0 63 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C89C285C20, 16 bytes long.
Data: < L( > E0 4C 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002C89C284CE0, 40 bytes long.
Data: < \( ' > 20 5C 28 9C C8 02 00 00 90 E7 27 9C C8 02 00 00
{263} normal block at 0x000002C89C285EF0, 16 bytes long.
Data: < c( > C0 63 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C89C286030, 16 bytes long.
Data: < c( > 98 63 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002C89C27FCF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002C89C285E00, 16 bytes long.
Data: <pc( > 70 63 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C89C286370, 992 bytes long.
Data: < ^( ' > 00 5E 28 9C C8 02 00 00 F0 FC 27 9C C8 02 00 00
{95} normal block at 0x000002C89C2803B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002C89C27F6C0, 16 bytes long.
Data: <0N( > 30 4E 28 9C C8 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002C89C284E30, 40 bytes long.
Data: < ' ( > C0 F6 27 9C C8 02 00 00 B0 03 28 9C C8 02 00 00
{72} normal block at 0x000002C89C27F300, 16 bytes long.
Data: < > 80 EA F5 F4 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002C89C27EFE0, 16 bytes long.
Data: <@ > 40 E9 F5 F4 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002C89C27F260, 16 bytes long.
Data: < W > F8 57 F2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002C89C27F530, 16 bytes long.
Data: < W > D8 57 F2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C89C27F170, 16 bytes long.
Data: <P > 50 04 F2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C89C27E900, 16 bytes long.
Data: <0 > 30 04 F2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C89C27F440, 16 bytes long.
Data: < > E0 02 F2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C89C27F670, 16 bytes long.
Data: < > 10 04 F2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C89C27F080, 16 bytes long.
Data: <p > 70 04 F2 F4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C89C27E8B0, 16 bytes long.
Data: < > 18 C0 F0 F4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra