Task 38616669
| Name | hif2a_A28_A08_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND8439_0 |
| Workunit | 31568469 |
| Created | 17 Apr 2026, 22:01:14 UTC |
| Sent | 17 Apr 2026, 22:01:19 UTC |
| Report deadline | 22 Apr 2026, 22:01:19 UTC |
| Received | 18 Apr 2026, 13:02:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 429162 |
| Run time | 3 hours 49 min 56 sec |
| CPU time | 3 hours 32 min 38 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 | 417.89 MB |
| Peak swap size | 3.44 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:12:04 (4180): wrapper (7.9.26016): starting
00:12:04 (4180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A08_0.pdb
QB_A28_A08_0.xml
QB_A28_A08.inpcrd
QB_A28_A08_input.yaml
QB_A28_A08.pdb
QB_A28_A08.prmtop
QB_A28_A08_sys.xml
run.bat
run.sh
00:12:05 (4180): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:12:05 (4180): 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\5\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\5\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 0x0000023B9FF384C0, 8 bytes long.
Data: < ; > 00 00 8D A1 3B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000023BA1BCA0F0, 1080 bytes long.
Data: <D > 44 1C 00 00 CD CD CD CD 94 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023B9FF42C10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:13:57 (13512): wrapper (7.9.26016): starting
11:13:57 (13512): 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\5\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:02:30 (13512): C:/Windows/system32/cmd.exe exited; CPU time 12758.953125
15:02:30 (13512): 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: 219157257 bytes.
Dumping objects ->
{1626} normal block at 0x0000029538BBE780, 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 0x0000029538BBEC50, 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 0x0000029538BBEA90, 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 0x0000029538BBEA20, 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 0x0000029538BBE9B0, 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 0x0000029538BBE6B0, 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 0x0000029538BAB7A0, 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 0x0000029538BC4EA0, 8 bytes long.
Data: < [: > 00 00 5B 3A 95 02 00 00
{912} normal block at 0x0000029538BAB670, 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 0x0000029538BC4E50, 8 bytes long.
Data: < [ 8 > A0 5B BC 38 95 02 00 00
{296} normal block at 0x0000029538BA6720, 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 0x0000029538BC4DB0, 16 bytes long.
Data: < Z 8 > A8 5A BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000029538BC4E00, 16 bytes long.
Data: < Z 8 > 80 5A BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029538BBC640, 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 0x0000029538BC53A0, 16 bytes long.
Data: <XZ 8 > 58 5A BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029538BC4D10, 16 bytes long.
Data: <0Z 8 > 30 5A BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029538BC4CC0, 16 bytes long.
Data: < Z 8 > 08 5A BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029538BC55D0, 16 bytes long.
Data: < Y 8 > E0 59 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029538BBEBE0, 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 0x0000029538BC5350, 16 bytes long.
Data: <H 8 > 48 E6 BB 38 95 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029538BBC1C0, 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 0x0000029538BC4C70, 16 bytes long.
Data: < 8 > 20 E6 BB 38 95 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029538BC4C20, 16 bytes long.
Data: < 8 > F8 E5 BB 38 95 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029538BC4BD0, 16 bytes long.
Data: < 8 > D0 E5 BB 38 95 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029538BC5260, 16 bytes long.
Data: < 8 > A8 E5 BB 38 95 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029538BC4D60, 16 bytes long.
Data: < 8 > 80 E5 BB 38 95 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029538BC5210, 16 bytes long.
Data: <X 8 > 58 E5 BB 38 95 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029538BBCAC0, 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 0x0000029538BC4A90, 16 bytes long.
Data: <0 8 > 30 E5 BB 38 95 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029538BBE530, 320 bytes long.
Data: < J 8 8 > 90 4A BC 38 95 02 00 00 C0 CA BB 38 95 02 00 00
{275} normal block at 0x0000029538BC50D0, 16 bytes long.
Data: < Y 8 > C0 59 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029538BC4A40, 16 bytes long.
Data: < Y 8 > 98 59 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029538BBBF20, 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 0x0000029538BC4810, 16 bytes long.
Data: <pY 8 > 70 59 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029538BBC3A0, 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 0x0000029538BC5530, 16 bytes long.
Data: < X 8 > B8 58 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029538BC49F0, 16 bytes long.
Data: < X 8 > 90 58 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029538BC47C0, 16 bytes long.
Data: <hX 8 > 68 58 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029538BC5580, 16 bytes long.
Data: <@X 8 > 40 58 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029538BC49A0, 16 bytes long.
Data: < X 8 > 18 58 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029538BC4B80, 16 bytes long.
Data: < W 8 > F0 57 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029538BC4950, 16 bytes long.
Data: <p 8 > 70 EB BB 38 95 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029538BBEB70, 40 bytes long.
Data: <PI 8 8 > 50 49 BC 38 95 02 00 00 B0 E6 BB 38 95 02 00 00
{261} normal block at 0x0000029538BC4B30, 16 bytes long.
Data: < W 8 > D0 57 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029538BC4AE0, 16 bytes long.
Data: < W 8 > A8 57 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029538BBC520, 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 0x0000029538BC4EF0, 16 bytes long.
Data: < W 8 > 80 57 BC 38 95 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000029538BC5780, 992 bytes long.
Data: < N 8 8 > F0 4E BC 38 95 02 00 00 20 C5 BB 38 95 02 00 00
{93} normal block at 0x0000029538BBCD00, 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 0x0000029538BB78B0, 16 bytes long.
Data: <` 8 > 60 E8 BB 38 95 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000029538BBE860, 40 bytes long.
Data: < x 8 8 > B0 78 BB 38 95 02 00 00 00 CD BB 38 95 02 00 00
{70} normal block at 0x0000029538BB7720, 16 bytes long.
Data: < \ > 80 EA 5C E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029538BB79F0, 16 bytes long.
Data: <@ \ > 40 E9 5C E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029538BB7FE0, 16 bytes long.
Data: < WY > F8 57 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029538BB7E50, 16 bytes long.
Data: < WY > D8 57 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029538BB7F90, 16 bytes long.
Data: <P Y > 50 04 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029538BB7950, 16 bytes long.
Data: <0 Y > 30 04 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029538BB7F40, 16 bytes long.
Data: < Y > E0 02 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029538BB7EF0, 16 bytes long.
Data: < Y > 10 04 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000029538BB7C20, 16 bytes long.
Data: <p Y > 70 04 59 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000029538BB71D0, 16 bytes long.
Data: < W > 18 C0 57 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra