Task 38603161
| Name | BACE_A15_A06_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND5035_0 |
| Workunit | 31557465 |
| Created | 10 Apr 2026, 13:13:35 UTC |
| Sent | 10 Apr 2026, 13:13:41 UTC |
| Report deadline | 15 Apr 2026, 13:13:41 UTC |
| Received | 13 Apr 2026, 9:41:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 541853 |
| Run time | 5 hours 19 min 40 sec |
| CPU time | 5 hours 0 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,934.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 597.21 MB |
| Peak swap size | 3.78 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:28:36 (37828): wrapper (7.9.26016): starting
15:28:36 (37828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A06_0.pdb
QB_A15_A06_0.xml
QB_A15_A06.inpcrd
QB_A15_A06_input.yaml
QB_A15_A06.pdb
QB_A15_A06.prmtop
QB_A15_A06_sys.xml
run.bat
run.sh
15:28:37 (37828): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:28:37 (37828): 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) : {3835403} normal block at 0x000001F5E906DA10, 8 bytes long.
Data: < > 00 00 02 E9 F5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001F5EAB2EB00, 1080 bytes long.
Data: <D T > 44 86 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001F5E906CAC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:28:32 (18652): wrapper (7.9.26016): starting
21:28:32 (18652): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file D:\ProgramData\BOINC\slots\0\tmp gi… esistente.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1743} normal block at 0x000002C093F86150, 8 bytes long.
Data: < > 00 00 8D 95 C0 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000002C093F87210, 1080 bytes long.
Data: < V D > B8 56 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
16:22:56 (21920): wrapper (7.9.26016): starting
16:22:57 (21920): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file D:\ProgramData\BOINC\slots\0\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1743} normal block at 0x000001CF87B14F10, 8 bytes long.
Data: < 9 > 00 00 39 89 CF 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001CF87B15C60, 1080 bytes long.
Data: < ! D > BC 21 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
08:54:30 (25932): wrapper (7.9.26016): starting
08:54:31 (25932): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file D:\ProgramData\BOINC\slots\0\tmp gi… esistente.
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
11:40:41 (25932): C:/Windows/system32/cmd.exe exited; CPU time 9066.890625
11:40:41 (25932): 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: 213612124 bytes.
Dumping objects ->
{1831} normal block at 0x000001B4426BC5E0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1820} normal block at 0x000001B4426BC8F0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1809} normal block at 0x000001B4426BC570, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1798} normal block at 0x000001B4426BC490, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1787} normal block at 0x000001B4426BC7A0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1756} normal block at 0x000001B4426BD7D0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1743} normal block at 0x000001B4426C49C0, 8 bytes long.
Data: < C > 00 00 FC 43 B4 01 00 00
{309} normal block at 0x000001B4426C4E70, 8 bytes long.
Data: < [lB > C0 5B 6C 42 B4 01 00 00
{300} normal block at 0x000001B4426C46E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001B4426C5460, 16 bytes long.
Data: < ZlB > C8 5A 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B4426C4A10, 16 bytes long.
Data: < ZlB > A0 5A 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B4426BB480, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001B4426C5320, 16 bytes long.
Data: <xZlB > 78 5A 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B4426C5000, 16 bytes long.
Data: <PZlB > 50 5A 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B4426C5410, 16 bytes long.
Data: <(ZlB > 28 5A 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B4426C4FB0, 16 bytes long.
Data: < ZlB > 00 5A 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B4426BC500, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001B4426C4F10, 16 bytes long.
Data: <xFlB > 78 46 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B4426BBD80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001B4426C4D80, 16 bytes long.
Data: <PFlB > 50 46 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B4426C5280, 16 bytes long.
Data: <(FlB > 28 46 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B4426C5230, 16 bytes long.
Data: < FlB > 00 46 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B4426C4AB0, 16 bytes long.
Data: < ElB > D8 45 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B4426C53C0, 16 bytes long.
Data: < ElB > B0 45 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B4426C4F60, 16 bytes long.
Data: < ElB > 88 45 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B4426BB420, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001B4426C4D30, 16 bytes long.
Data: <`ElB > 60 45 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B4426C4560, 320 bytes long.
Data: <0MlB kB > 30 4D 6C 42 B4 01 00 00 20 B4 6B 42 B4 01 00 00
{279} normal block at 0x000001B4426C4CE0, 16 bytes long.
Data: < YlB > E0 59 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B4426C4E20, 16 bytes long.
Data: < YlB > B8 59 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B4426BB7E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001B4426C4EC0, 16 bytes long.
Data: < YlB > 90 59 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B4426BB600, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001B4426C4A60, 16 bytes long.
Data: < XlB > D8 58 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B4426C4970, 16 bytes long.
Data: < XlB > B0 58 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B4426C4DD0, 16 bytes long.
Data: < XlB > 88 58 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B4426C4920, 16 bytes long.
Data: <`XlB > 60 58 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B4426C4880, 16 bytes long.
Data: <8XlB > 38 58 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B4426C47E0, 16 bytes long.
Data: < XlB > 10 58 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B4426C5730, 16 bytes long.
Data: < kB > 80 C8 6B 42 B4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B4426BC880, 40 bytes long.
Data: <0WlB kB > 30 57 6C 42 B4 01 00 00 D0 D7 6B 42 B4 01 00 00
{265} normal block at 0x000001B4426C52D0, 16 bytes long.
Data: < WlB > F0 57 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B4426C51E0, 16 bytes long.
Data: < WlB > C8 57 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B4426BB540, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001B4426C4C90, 16 bytes long.
Data: < WlB > A0 57 6C 42 B4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B4426C57A0, 992 bytes long.
Data: < LlB @ kB > 90 4C 6C 42 B4 01 00 00 40 B5 6B 42 B4 01 00 00
{97} normal block at 0x000001B4426BB900, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001B4426B6450, 16 bytes long.
Data: < kB > 20 C4 6B 42 B4 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001B4426BC420, 40 bytes long.
Data: <PdkB kB > 50 64 6B 42 B4 01 00 00 00 B9 6B 42 B4 01 00 00
{74} normal block at 0x000001B4426B6770, 16 bytes long.
Data: < @ > 80 EA 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001B4426B71C0, 16 bytes long.
Data: <@ @ > 40 E9 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B4426B6680, 16 bytes long.
Data: < W= > F8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B4426B6B30, 16 bytes long.
Data: < W= > D8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B4426B6950, 16 bytes long.
Data: <P = > 50 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B4426B7210, 16 bytes long.
Data: <0 = > 30 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B4426B66D0, 16 bytes long.
Data: < = > E0 02 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B4426B6EF0, 16 bytes long.
Data: < = > 10 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B4426B6EA0, 16 bytes long.
Data: <p = > 70 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B4426B6860, 16 bytes long.
Data: < ; > 18 C0 3B 96 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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