| Name | p38_A27_A06_r0_5-QUICO_ATM_OpenFF_p38-0-6-RND5563_1 |
| Workunit | 31561583 |
| Created | 14 Apr 2026, 15:18:36 UTC |
| Sent | 14 Apr 2026, 15:24:29 UTC |
| Report deadline | 19 Apr 2026, 15:24:29 UTC |
| Received | 16 Apr 2026, 13:38:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 605863 |
| Run time | 9 hours 52 min 18 sec |
| CPU time | 9 hours 23 min 57 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,146.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 625.01 MB |
| Peak swap size | 8.36 GB |
| Peak disk usage | 3.04 GB |
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:42:40 (21760): wrapper (7.9.26016): starting
17:42:40 (21760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
17:42:41 (21760): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:42:41 (21760): 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\1\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\1\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.
07:29:32 (18476): wrapper (7.9.26016): starting
07:29:32 (18476): 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 C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1697} normal block at 0x0000022324A56570, 8 bytes long.
Data: < %# > 00 00 08 25 23 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000022324A56E60, 1080 bytes long.
Data: < ? > 84 3F 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
09:43:13 (13944): wrapper (7.9.26016): starting
09:43:13 (13944): 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 C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
10:38:25 (8608): wrapper (7.9.26016): starting
10:38:25 (8608): 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 C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
18:18:10 (15788): wrapper (7.9.26016): starting
18:18:10 (15788): 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 C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
05:45:36 (7160): wrapper (7.9.26016): starting
05:45:36 (7160): 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 C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:37:52 (7160): C:/Windows/system32/cmd.exe exited; CPU time 33837.906250
15:37:52 (7160): 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: 553928490 bytes.
Dumping objects ->
{1785} normal block at 0x000001CB67C36340, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1774} normal block at 0x000001CB67C363B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1763} normal block at 0x000001CB67C362D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1752} normal block at 0x000001CB67C36570, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1741} normal block at 0x000001CB67C36180, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1710} normal block at 0x000001CB67C1F5A0, 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) : {1697} normal block at 0x000001CB67C37070, 8 bytes long.
Data: < g > 00 00 BD 67 CB 01 00 00
{307} normal block at 0x000001CB67C37700, 8 bytes long.
Data: <p} g > 70 7D C3 67 CB 01 00 00
{298} normal block at 0x000001CB67C21CE0, 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 0x000001CB67C376B0, 16 bytes long.
Data: <x| g > 78 7C C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CB67C37020, 16 bytes long.
Data: <P| g > 50 7C C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CB67C304D0, 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 0x000001CB67C373E0, 16 bytes long.
Data: <(| g > 28 7C C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CB67C36FD0, 16 bytes long.
Data: < | g > 00 7C C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CB67C36F30, 16 bytes long.
Data: < { g > D8 7B C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CB67C375C0, 16 bytes long.
Data: < { g > B0 7B C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CB67C36420, 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 0x000001CB67C36AD0, 16 bytes long.
Data: < g > 98 0B C2 67 CB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CB67C30230, 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 0x000001CB67C36E40, 16 bytes long.
Data: <p g > 70 0B C2 67 CB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CB67C374D0, 16 bytes long.
Data: <H g > 48 0B C2 67 CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CB67C36DF0, 16 bytes long.
Data: < g > 20 0B C2 67 CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CB67C36DA0, 16 bytes long.
Data: < g > F8 0A C2 67 CB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CB67C37890, 16 bytes long.
Data: < g > D0 0A C2 67 CB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CB67C36CB0, 16 bytes long.
Data: < g > A8 0A C2 67 CB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CB67C2FB70, 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 0x000001CB67C37660, 16 bytes long.
Data: < g > 80 0A C2 67 CB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CB67C20A80, 320 bytes long.
Data: <`v g p g > 60 76 C3 67 CB 01 00 00 70 FB C2 67 CB 01 00 00
{277} normal block at 0x000001CB67C377A0, 16 bytes long.
Data: < { g > 90 7B C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CB67C36D50, 16 bytes long.
Data: <h{ g > 68 7B C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CB67C2FB10, 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 0x000001CB67C36C10, 16 bytes long.
Data: <@{ g > 40 7B C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CB67C2FE70, 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 0x000001CB67C36EE0, 16 bytes long.
Data: < z g > 88 7A C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CB67C371B0, 16 bytes long.
Data: <`z g > 60 7A C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CB67C37570, 16 bytes long.
Data: <8z g > 38 7A C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CB67C37610, 16 bytes long.
Data: < z g > 10 7A C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CB67C37340, 16 bytes long.
Data: < y g > E8 79 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CB67C36B70, 16 bytes long.
Data: < y g > C0 79 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CB67C37520, 16 bytes long.
Data: < a g > F0 61 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CB67C361F0, 40 bytes long.
Data: < u g g > 20 75 C3 67 CB 01 00 00 A0 F5 C1 67 CB 01 00 00
{263} normal block at 0x000001CB67C36E90, 16 bytes long.
Data: < y g > A0 79 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CB67C36C60, 16 bytes long.
Data: <xy g > 78 79 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CB67C30410, 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 0x000001CB67C36F80, 16 bytes long.
Data: <Py g > 50 79 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CB67C37950, 992 bytes long.
Data: < o g g > 80 6F C3 67 CB 01 00 00 10 04 C3 67 CB 01 00 00
{95} normal block at 0x000001CB67C30650, 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 0x000001CB67C2D970, 16 bytes long.
Data: < d g > 90 64 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001CB67C36490, 40 bytes long.
Data: <p g P g > 70 D9 C2 67 CB 01 00 00 50 06 C3 67 CB 01 00 00
{72} normal block at 0x000001CB67C2DFB0, 16 bytes long.
Data: < J > 80 EA 4A 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CB67C2E550, 16 bytes long.
Data: <@ J > 40 E9 4A 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CB67C2E500, 16 bytes long.
Data: < WG > F8 57 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CB67C2E2D0, 16 bytes long.
Data: < WG > D8 57 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CB67C2D8D0, 16 bytes long.
Data: <P G > 50 04 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CB67C2E1E0, 16 bytes long.
Data: <0 G > 30 04 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CB67C2E140, 16 bytes long.
Data: < G > E0 02 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CB67C2DBF0, 16 bytes long.
Data: < G > 10 04 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CB67C2DBA0, 16 bytes long.
Data: <p G > 70 04 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CB67C2E230, 16 bytes long.
Data: < E > 18 C0 45 8A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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