Task 38627814

Name MCL1_RE_A08_A09_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND5621_0
Workunit 31577609
Created 24 Apr 2026, 13:29:01 UTC
Sent 24 Apr 2026, 13:29:30 UTC
Report deadline 29 Apr 2026, 13:29:30 UTC
Received 24 Apr 2026, 15:52:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 1 hours 53 min 48 sec
CPU time 1 hours 53 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.82 MB
Peak swap size 12.63 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:59:41 (16132): wrapper (7.9.26016): starting
08:59:41 (16132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
08:59:42 (16132): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:59:42 (16132): 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\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 'C:\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.
tar: run.log: file changed as we read it
10:48:53 (16132): C:/Windows/system32/cmd.exe exited; CPU time 6828.546875
10:48:53 (16132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 75404995 bytes.
Dumping objects ->
{3835567} normal block at 0x000001C41E5C3C20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001C41E5C3BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001C41E5C3AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000001C41E5C40F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001C41E5C3FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001C4202853B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001C41E5AD7B0, 235 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) : {3835478} normal block at 0x000001C41E5BCEB0, 8 bytes long.
 Data: <    &#196;   > 00 00 9D 1E C4 01 00 00 
{3834701} normal block at 0x000001C41E5AD520, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001C41E5BDC70, 8 bytes long.
 Data: < B\ &#196;   > 90 42 5C 1E C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001C41E5B0C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C41E5B2030, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001C41E5C4870, 16 bytes long.
 Data: <&#184;^\ &#196;           > B8 5E 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C41E5C5270, 16 bytes long.
 Data: < ^\ &#196;           > 90 5E 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C41E5C0490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001C41E5C5360, 16 bytes long.
 Data: <h^\ &#196;           > 68 5E 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C41E5C4E10, 16 bytes long.
 Data: <@^\ &#196;           > 40 5E 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C41E5C5180, 16 bytes long.
 Data: < ^\ &#196;           > 18 5E 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C41E5C49B0, 16 bytes long.
 Data: <&#240;]\ &#196;           > F0 5D 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C41E5AD080, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001C41E5C4B40, 16 bytes long.
 Data: <&#232;&#239;Z &#196;           > E8 EF 5A 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C41E5C08B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001C41E5C50E0, 16 bytes long.
 Data: <&#192;&#239;Z &#196;           > C0 EF 5A 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C41E5C5540, 16 bytes long.
 Data: < &#239;Z &#196;           > 98 EF 5A 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C41E5C5090, 16 bytes long.
 Data: <p&#239;Z &#196;           > 70 EF 5A 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C41E5C4AF0, 16 bytes long.
 Data: <H&#239;Z &#196;           > 48 EF 5A 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C41E5C56D0, 16 bytes long.
 Data: < &#239;Z &#196;           > 20 EF 5A 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C41E5C4FF0, 16 bytes long.
 Data: <&#248;&#238;Z &#196;           > F8 EE 5A 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C41E5C07F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001C41E5C5400, 16 bytes long.
 Data: <&#208;&#238;Z &#196;           > D0 EE 5A 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C41E5AEED0, 320 bytes long.
 Data: < T\ &#196;   &#240; \ &#196;   > 00 54 5C 1E C4 01 00 00 F0 07 5C 1E C4 01 00 00 
{272} normal block at 0x000001C41E5C4E60, 16 bytes long.
 Data: <&#208;]\ &#196;           > D0 5D 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C41E5C4D20, 16 bytes long.
 Data: <&#168;]\ &#196;           > A8 5D 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C41E5C0790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001C41E5C5040, 16 bytes long.
 Data: < ]\ &#196;           > 80 5D 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C41E5C0A30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001C41E5C4910, 16 bytes long.
 Data: <&#200;\\ &#196;           > C8 5C 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C41E5C4FA0, 16 bytes long.
 Data: <&#160;\\ &#196;           > A0 5C 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C41E5C5720, 16 bytes long.
 Data: <x\\ &#196;           > 78 5C 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C41E5C54A0, 16 bytes long.
 Data: <P\\ &#196;           > 50 5C 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C41E5C5680, 16 bytes long.
 Data: <(\\ &#196;           > 28 5C 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C41E5C4AA0, 16 bytes long.
 Data: < \\ &#196;           > 00 5C 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C41E5C4C30, 16 bytes long.
 Data: <&#240;&#208;Z &#196;           > F0 D0 5A 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C41E5AD0F0, 40 bytes long.
 Data: <0L\ &#196;   &#176;S( &#196;   > 30 4C 5C 1E C4 01 00 00 B0 53 28 20 C4 01 00 00 
{258} normal block at 0x000001C41E5C4F50, 16 bytes long.
 Data: <&#224;[\ &#196;           > E0 5B 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C41E5C4D70, 16 bytes long.
 Data: <&#184;[\ &#196;           > B8 5B 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C41E5C0D90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001C41E5C4BE0, 16 bytes long.
 Data: < [\ &#196;           > 90 5B 5C 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C41E5C5B90, 992 bytes long.
 Data: <&#224;K\ &#196;     \ &#196;   > E0 4B 5C 1E C4 01 00 00 90 0D 5C 1E C4 01 00 00 
{90} normal block at 0x000001C41E5C0AF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001C41E5BDA90, 16 bytes long.
 Data: < &#196;Z &#196;           > 20 C4 5A 1E C4 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001C41E5AC420, 40 bytes long.
 Data: < &#218;[ &#196;   &#240; \ &#196;   > 90 DA 5B 1E C4 01 00 00 F0 0A 5C 1E C4 01 00 00 
{67} normal block at 0x000001C41E5BDC20, 16 bytes long.
 Data: < &#234;&#242;P&#246;           > 80 EA F2 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C41E5BCFA0, 16 bytes long.
 Data: <@&#233;&#242;P&#246;           > 40 E9 F2 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C41E5BD360, 16 bytes long.
 Data: <&#248;W&#239;P&#246;           > F8 57 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C41E5BDA40, 16 bytes long.
 Data: <&#216;W&#239;P&#246;           > D8 57 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C41E5BD450, 16 bytes long.
 Data: <P &#239;P&#246;           > 50 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C41E5BCF50, 16 bytes long.
 Data: <0 &#239;P&#246;           > 30 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C41E5BD1D0, 16 bytes long.
 Data: <&#224; &#239;P&#246;           > E0 02 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C41E5BD180, 16 bytes long.
 Data: <  &#239;P&#246;           > 10 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C41E5BDBD0, 16 bytes long.
 Data: <p &#239;P&#246;           > 70 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C41E5BCFF0, 16 bytes long.
 Data: < &#192;&#237;P&#246;           > 18 C0 ED 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra