Task 38599880
| Name | JNK1_A13_A15_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-0-6-RND1849_1 |
| Workunit | 31552709 |
| Created | 8 Apr 2026, 22:02:12 UTC |
| Sent | 8 Apr 2026, 22:02:25 UTC |
| Report deadline | 13 Apr 2026, 22:02:25 UTC |
| Received | 9 Apr 2026, 20:04:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 429162 |
| Run time | 8 hours 4 min 20 sec |
| CPU time | 7 hours 50 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,282.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 657.36 MB |
| Peak swap size | 3.83 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:14:13 (8420): wrapper (7.9.26016): starting
00:14:13 (8420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A15_0.pdb
QB_A13_A15_0.xml
QB_A13_A15.inpcrd
QB_A13_A15_input.yaml
QB_A13_A15.pdb
QB_A13_A15.prmtop
QB_A13_A15_sys.xml
run.bat
run.sh
00:14:15 (8420): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:14:15 (8420): 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 'D:\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 'D:\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) : {3835191} normal block at 0x000001A03BB27DE0, 8 bytes long.
Data: < K= > 00 00 4B 3D A0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001A03BBB5290, 1080 bytes long.
Data: < E > 08 45 00 00 CD CD CD CD D8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A03BB32C10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:59:49 (15608): wrapper (7.9.26016): starting
13:59:49 (15608): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo D:\ProgramData\BOINC\slots\0\tmp.
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
22:04:07 (15608): C:/Windows/system32/cmd.exe exited; CPU time 28210.734375
22:04:07 (15608): 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: 478259479 bytes.
Dumping objects ->
{1626} normal block at 0x00000258BAC8E430, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1615} normal block at 0x00000258BAC8E3C0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1604} normal block at 0x00000258BAC8E5F0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1593} normal block at 0x00000258BAC8E350, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1582} normal block at 0x00000258BAC8E6D0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1551} normal block at 0x00000258BAC7BA60, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1540} normal block at 0x00000258BAC7B9C0, 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) : {1537} normal block at 0x00000258BAC95940, 8 bytes long.
Data: < c X > 00 00 63 BC 58 02 00 00
{912} normal block at 0x00000258BAC7BAE0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x00000258BAC956C0, 8 bytes long.
Data: < ^ X > 20 5E C9 BA 58 02 00 00
{296} normal block at 0x00000258BAC7AF20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000258BAC94EF0, 16 bytes long.
Data: <(] X > 28 5D C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000258BAC94C20, 16 bytes long.
Data: < ] X > 00 5D C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000258BAC8DC10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000258BAC94BD0, 16 bytes long.
Data: < \ X > D8 5C C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000258BAC94B30, 16 bytes long.
Data: < \ X > B0 5C C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000258BAC94AE0, 16 bytes long.
Data: < \ X > 88 5C C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000258BAC95030, 16 bytes long.
Data: <`\ X > 60 5C C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000258BAC8E900, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000258BAC94EA0, 16 bytes long.
Data: <8h X > 38 68 C7 BA 58 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000258BAC8D490, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000258BAC95760, 16 bytes long.
Data: < h X > 10 68 C7 BA 58 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000258BAC95210, 16 bytes long.
Data: < g X > E8 67 C7 BA 58 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000258BAC95490, 16 bytes long.
Data: < g X > C0 67 C7 BA 58 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000258BAC94D60, 16 bytes long.
Data: < g X > 98 67 C7 BA 58 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000258BAC94A90, 16 bytes long.
Data: <pg X > 70 67 C7 BA 58 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000258BAC95080, 16 bytes long.
Data: <Hg X > 48 67 C7 BA 58 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000258BAC8E090, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000258BAC95710, 16 bytes long.
Data: < g X > 20 67 C7 BA 58 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000258BAC76720, 320 bytes long.
Data: < W X X > 10 57 C9 BA 58 02 00 00 90 E0 C8 BA 58 02 00 00
{275} normal block at 0x00000258BAC94D10, 16 bytes long.
Data: <@\ X > 40 5C C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000258BAC95670, 16 bytes long.
Data: < \ X > 18 5C C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000258BAC8D310, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000258BAC95170, 16 bytes long.
Data: < [ X > F0 5B C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000258BAC8DA30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000258BAC94FE0, 16 bytes long.
Data: <8[ X > 38 5B C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000258BAC953F0, 16 bytes long.
Data: < [ X > 10 5B C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000258BAC94E00, 16 bytes long.
Data: < Z X > E8 5A C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000258BAC957B0, 16 bytes long.
Data: < Z X > C0 5A C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000258BAC95620, 16 bytes long.
Data: < Z X > 98 5A C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000258BAC94DB0, 16 bytes long.
Data: <pZ X > 70 5A C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000258BAC954E0, 16 bytes long.
Data: <` X > 60 E6 C8 BA 58 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000258BAC8E660, 40 bytes long.
Data: < T X ` X > E0 54 C9 BA 58 02 00 00 60 BA C7 BA 58 02 00 00
{261} normal block at 0x00000258BAC955D0, 16 bytes long.
Data: <PZ X > 50 5A C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000258BAC94CC0, 16 bytes long.
Data: <(Z X > 28 5A C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000258BAC8D550, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000258BAC94A40, 16 bytes long.
Data: < Z X > 00 5A C9 BA 58 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000258BAC95A00, 992 bytes long.
Data: <@J X P X > 40 4A C9 BA 58 02 00 00 50 D5 C8 BA 58 02 00 00
{93} normal block at 0x00000258BAC8D730, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000258BAC88B40, 16 bytes long.
Data: < X > E0 E2 C8 BA 58 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000258BAC8E2E0, 40 bytes long.
Data: <@ X 0 X > 40 8B C8 BA 58 02 00 00 30 D7 C8 BA 58 02 00 00
{70} normal block at 0x00000258BAC88910, 16 bytes long.
Data: < > 80 EA B3 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000258BAC888C0, 16 bytes long.
Data: <@ > 40 E9 B3 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000258BAC884B0, 16 bytes long.
Data: < W > F8 57 B0 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000258BAC88A00, 16 bytes long.
Data: < W > D8 57 B0 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000258BAC88DC0, 16 bytes long.
Data: <P > 50 04 B0 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000258BAC891D0, 16 bytes long.
Data: <0 > 30 04 B0 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000258BAC88CD0, 16 bytes long.
Data: < > E0 02 B0 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000258BAC88F50, 16 bytes long.
Data: < > 10 04 B0 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000258BAC889B0, 16 bytes long.
Data: <p > 70 04 B0 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000258BAC88AA0, 16 bytes long.
Data: < > 18 C0 AE D1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra