Task 38640600
| Name | tnks2_A02_A05_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND9055_0 |
| Workunit | 31587930 |
| Created | 1 May 2026, 17:28:41 UTC |
| Sent | 1 May 2026, 17:28:43 UTC |
| Report deadline | 6 May 2026, 17:28:43 UTC |
| Received | 2 May 2026, 7:47:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 575758 |
| Run time | 12 hours 1 min 13 sec |
| CPU time | 11 hours 8 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,070.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 480.47 MB |
| Peak swap size | 5.05 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:36:36 (71244): wrapper (7.9.26016): starting
19:36:36 (71244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A05_0.pdb
QB_A02_A05_0.xml
QB_A02_A05.inpcrd
QB_A02_A05_input.yaml
QB_A02_A05.pdb
QB_A02_A05.prmtop
QB_A02_A05_sys.xml
run.bat
run.sh
19:36:41 (71244): Library/usr/bin/tar.exe exited; CPU time 0.031250
19:36:41 (71244): 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\10\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\10\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.
CreateToolhelp32Snapshot failed
CreateToolhelp32Snapshot failed
CreateToolhelp32Snapshot failed
CreateToolhelp32Snapshot failed
CreateToolhelp32Snapshot failed
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
CreateToolhelp32Snapshot failed
CreateToolhelp32Snapshot failed
21:27:17 (24420): wrapper (7.9.26016): starting
21:27:17 (24420): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\10\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
09:45:31 (24420): C:/Windows/system32/cmd.exe exited; CPU time 40075.343750
09:45:31 (24420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 855709395 bytes.
Dumping objects ->
{1790} normal block at 0x0000028C5A503D00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1779} normal block at 0x0000028C5A503C90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1768} normal block at 0x0000028C5A503C20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1757} normal block at 0x0000028C5A503AD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1746} normal block at 0x0000028C5A5039F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1715} normal block at 0x0000028C5A4EFB20, 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) : {1702} normal block at 0x0000028C5A507170, 8 bytes long.
Data: < KZ > 00 00 4B 5A 8C 02 00 00
{312} normal block at 0x0000028C5A5066D0, 8 bytes long.
Data: < wPZ > 90 77 50 5A 8C 02 00 00
{303} normal block at 0x0000028C5A4F20D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000028C5A506720, 16 bytes long.
Data: < vPZ > 98 76 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000028C5A506F40, 16 bytes long.
Data: <pvPZ > 70 76 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000028C5A4FFD30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000028C5A5072B0, 16 bytes long.
Data: <HvPZ > 48 76 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000028C5A506860, 16 bytes long.
Data: < vPZ > 20 76 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000028C5A506680, 16 bytes long.
Data: < uPZ > F8 75 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000028C5A5070D0, 16 bytes long.
Data: < uPZ > D0 75 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000028C5A503A60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000028C5A506EF0, 16 bytes long.
Data: < NZ > 88 FE 4E 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000028C5A4FF490, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000028C5A507260, 16 bytes long.
Data: <` NZ > 60 FE 4E 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000028C5A506EA0, 16 bytes long.
Data: <8 NZ > 38 FE 4E 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000028C5A5063B0, 16 bytes long.
Data: < NZ > 10 FE 4E 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028C5A506950, 16 bytes long.
Data: < NZ > E8 FD 4E 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028C5A5067C0, 16 bytes long.
Data: < NZ > C0 FD 4E 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028C5A506BD0, 16 bytes long.
Data: < NZ > 98 FD 4E 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000028C5A4FFEB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000028C5A5065E0, 16 bytes long.
Data: <p NZ > 70 FD 4E 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028C5A4EFD70, 320 bytes long.
Data: < ePZ OZ > E0 65 50 5A 8C 02 00 00 B0 FE 4F 5A 8C 02 00 00
{282} normal block at 0x0000028C5A506540, 16 bytes long.
Data: < uPZ > B0 75 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028C5A506B80, 16 bytes long.
Data: < uPZ > 88 75 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028C5A4FFC70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000028C5A507080, 16 bytes long.
Data: <`uPZ > 60 75 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028C5A4FF430, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000028C5A506CC0, 16 bytes long.
Data: < tPZ > A8 74 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028C5A506900, 16 bytes long.
Data: < tPZ > 80 74 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000028C5A506E50, 16 bytes long.
Data: <XtPZ > 58 74 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028C5A5069A0, 16 bytes long.
Data: <0tPZ > 30 74 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028C5A506630, 16 bytes long.
Data: < tPZ > 08 74 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000028C5A506400, 16 bytes long.
Data: < sPZ > E0 73 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000028C5A506C70, 16 bytes long.
Data: < ;PZ > B0 3B 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028C5A503BB0, 40 bytes long.
Data: <plPZ NZ > 70 6C 50 5A 8C 02 00 00 20 FB 4E 5A 8C 02 00 00
{268} normal block at 0x0000028C5A507030, 16 bytes long.
Data: < sPZ > C0 73 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028C5A506B30, 16 bytes long.
Data: < sPZ > 98 73 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028C5A4FFA30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000028C5A507120, 16 bytes long.
Data: <psPZ > 70 73 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028C5A507370, 992 bytes long.
Data: < qPZ 0 OZ > 20 71 50 5A 8C 02 00 00 30 FA 4F 5A 8C 02 00 00
{100} normal block at 0x0000028C5A4FFCD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000028C5A4FDA60, 16 bytes long.
Data: < 9PZ > 80 39 50 5A 8C 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000028C5A503980, 40 bytes long.
Data: <` OZ OZ > 60 DA 4F 5A 8C 02 00 00 D0 FC 4F 5A 8C 02 00 00
{77} normal block at 0x0000028C5A4FDB00, 16 bytes long.
Data: < O > 80 EA 9A 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000028C5A4FD600, 16 bytes long.
Data: <@ O > 40 E9 9A 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000028C5A4FDCE0, 16 bytes long.
Data: < W O > F8 57 97 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000028C5A4FDBA0, 16 bytes long.
Data: < W O > D8 57 97 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000028C5A4FD790, 16 bytes long.
Data: <P O > 50 04 97 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000028C5A4FD920, 16 bytes long.
Data: <0 O > 30 04 97 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000028C5A4FDF10, 16 bytes long.
Data: < O > E0 02 97 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000028C5A4FCFC0, 16 bytes long.
Data: < O > 10 04 97 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000028C5A4FD560, 16 bytes long.
Data: <p O > 70 04 97 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000028C5A4FD6F0, 16 bytes long.
Data: < O > 18 C0 95 4F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra