Task 38636991

Name BACE_A19_A30_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND6672_0
Workunit 31585093
Created 29 Apr 2026, 12:50:59 UTC
Sent 29 Apr 2026, 12:51:01 UTC
Report deadline 4 May 2026, 12:51:01 UTC
Received 30 Apr 2026, 6:50:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616757
Run time 5 hours 17 min 44 sec
CPU time 5 hours 17 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,215.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 649.55 MB
Peak swap size 12.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:51:56 (296): wrapper (7.9.26016): starting
14:51:56 (296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A30_0.pdb
QB_A19_A30_0.xml
QB_A19_A30.inpcrd
QB_A19_A30_input.yaml
QB_A19_A30.pdb
QB_A19_A30.prmtop
QB_A19_A30_sys.xml
run.bat
run.sh
14:51:57 (296): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:51:57 (296): 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\30\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\30\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) : {3835175} normal block at 0x0000022AED1576A0, 8 bytes long.
 Data: <    *   > 00 00 AE EE 2A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833942} normal block at 0x0000022AED23E980, 1080 bytes long.
 Data: < #              > B4 23 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000022AED160A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:30:06 (19196): wrapper (7.9.26016): starting
07:30:06 (19196): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\30\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
08:50:16 (19196): C:/Windows/system32/cmd.exe exited; CPU time 4850.843750
08:50:16 (19196): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 64961905 bytes.
Dumping objects ->
{1620} normal block at 0x000002B807ECC320, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1609} normal block at 0x000002B807ECC550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1598} normal block at 0x000002B807ECC2B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1587} normal block at 0x000002B807ECBEC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1576} normal block at 0x000002B807ECC160, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1545} normal block at 0x000002B807EB8EC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1534} normal block at 0x000002B807EB61F0, 102 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) : {1531} normal block at 0x000002B807ED2630, 8 bytes long.
 Data: <        > 00 00 9E 09 B8 02 00 00 
{907} normal block at 0x000002B807EBB690, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{299} normal block at 0x000002B807ED2900, 8 bytes long.
 Data: < 6      > E0 36 ED 07 B8 02 00 00 
{290} normal block at 0x000002B807ED1E00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002B807ED2540, 16 bytes long.
 Data: < 5              > E8 35 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B807ED2B80, 16 bytes long.
 Data: < 5              > C0 35 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B807ECE030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002B807ED22C0, 16 bytes long.
 Data: < 5              > 98 35 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B807ED2A90, 16 bytes long.
 Data: <p5              > 70 35 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B807ED2B30, 16 bytes long.
 Data: <H5              > 48 35 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B807ED29A0, 16 bytes long.
 Data: < 5              > 20 35 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B807ECC4E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002B807ED29F0, 16 bytes long.
 Data: <                > 98 1D ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B807ECDD90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002B807ED21D0, 16 bytes long.
 Data: <p               > 70 1D ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B807ED2180, 16 bytes long.
 Data: <H               > 48 1D ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B807ED23B0, 16 bytes long.
 Data: <                > 20 1D ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B807ED2860, 16 bytes long.
 Data: <                > F8 1C ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B807ED2AE0, 16 bytes long.
 Data: <                > D0 1C ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B807ED25E0, 16 bytes long.
 Data: <                > A8 1C ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B807ECDB50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002B807ED2090, 16 bytes long.
 Data: <                > 80 1C ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B807ED1C80, 320 bytes long.
 Data: <        P       > 90 20 ED 07 B8 02 00 00 50 DB EC 07 B8 02 00 00 
{269} normal block at 0x000002B807ED2D10, 16 bytes long.
 Data: < 5              > 00 35 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B807ED2C20, 16 bytes long.
 Data: < 4              > D8 34 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B807ECD910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002B807ED2E50, 16 bytes long.
 Data: < 4              > B0 34 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B807ECD430, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002B807ED2130, 16 bytes long.
 Data: < 3              > F8 33 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B807ED2A40, 16 bytes long.
 Data: < 3              > D0 33 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B807ED24F0, 16 bytes long.
 Data: < 3              > A8 33 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B807ED2270, 16 bytes long.
 Data: < 3              > 80 33 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B807ED2720, 16 bytes long.
 Data: <X3              > 58 33 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B807ED2C70, 16 bytes long.
 Data: <03              > 30 33 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B807ED2CC0, 16 bytes long.
 Data: <                > 80 C0 EC 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B807ECC080, 40 bytes long.
 Data: < ,              > C0 2C ED 07 B8 02 00 00 C0 8E EB 07 B8 02 00 00 
{255} normal block at 0x000002B807ED1FF0, 16 bytes long.
 Data: < 3              > 10 33 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002B807ED27C0, 16 bytes long.
 Data: < 2              > E8 32 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002B807ECDD30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002B807ED2450, 16 bytes long.
 Data: < 2              > C0 32 ED 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002B807ED32C0, 992 bytes long.
 Data: <P$      0       > 50 24 ED 07 B8 02 00 00 30 DD EC 07 B8 02 00 00 
{87} normal block at 0x000002B807ECDEB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002B807EC7A60, 16 bytes long.
 Data: <@               > 40 C2 EC 07 B8 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002B807ECC240, 40 bytes long.
 Data: <`z              > 60 7A EC 07 B8 02 00 00 B0 DE EC 07 B8 02 00 00 
{64} normal block at 0x000002B807EC8050, 16 bytes long.
 Data: <                > 80 EA 09 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B807EC7830, 16 bytes long.
 Data: <@               > 40 E9 09 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B807EC7FB0, 16 bytes long.
 Data: < W              > F8 57 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B807EC7240, 16 bytes long.
 Data: < W              > D8 57 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B807EC7E70, 16 bytes long.
 Data: <P               > 50 04 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B807EC7DD0, 16 bytes long.
 Data: <0               > 30 04 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002B807EC7970, 16 bytes long.
 Data: <                > E0 02 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002B807EC7BA0, 16 bytes long.
 Data: <                > 10 04 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002B807EC71A0, 16 bytes long.
 Data: <p               > 70 04 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002B807EC7600, 16 bytes long.
 Data: <                > 18 C0 04 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra