Task 38625278

Name p38_2_A17_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND6424_1
Workunit 31575524
Created 23 Apr 2026, 13:32:04 UTC
Sent 23 Apr 2026, 13:32:19 UTC
Report deadline 28 Apr 2026, 13:32:19 UTC
Received 24 Apr 2026, 1:01:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 6 hours 6 min 50 sec
CPU time 5 hours 5 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,327.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.71 MB
Peak swap size 7.00 GB
Peak disk usage 3.28 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
11:53:42 (7524): wrapper (7.9.26016): starting
11:53:42 (7524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
11:53:45 (7524): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:53:45 (7524): 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.
tar: run.log: file changed as we read it
18:00:02 (7524): C:/Windows/system32/cmd.exe exited; CPU time 18347.921875
18:00:02 (7524): 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: 284271723 bytes.
Dumping objects ->
{3835635} normal block at 0x000002AAD3ADC660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835624} normal block at 0x000002AAD20047F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835613} normal block at 0x000002AAD2004EF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835602} normal block at 0x000002AAD2004E80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835591} normal block at 0x000002AAD2004DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835560} normal block at 0x000002AAD3B259C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x000002AAD3B3E590, 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) : {3835546} normal block at 0x000002AAD1FFDDA0, 8 bytes long.
 Data: <  &#196;&#211;&#170;   > 00 00 C4 D3 AA 02 00 00 
{3834720} normal block at 0x000002AAD3B3E6F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002AAD1FFD080, 8 bytes long.
 Data: <&#224;Q&#187;&#211;&#170;   > E0 51 BB D3 AA 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002AAD1FF1650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AAD1FF18A0, 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 0x000002AAD2005C70, 16 bytes long.
 Data: <&#232;f &#210;&#170;           > E8 66 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AAD20058B0, 16 bytes long.
 Data: <&#192;f &#210;&#170;           > C0 66 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AAD2000930, 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 0x000002AAD20054A0, 16 bytes long.
 Data: < f &#210;&#170;           > 98 66 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AAD2005450, 16 bytes long.
 Data: <pf &#210;&#170;           > 70 66 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AAD2005EF0, 16 bytes long.
 Data: <Hf &#210;&#170;           > 48 66 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AAD2005F90, 16 bytes long.
 Data: < f &#210;&#170;           > 20 66 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AAD2004A90, 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 0x000002AAD2005AE0, 16 bytes long.
 Data: <X &#255;&#209;&#170;           > 58 07 FF D1 AA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AAD2001410, 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 0x000002AAD2005D10, 16 bytes long.
 Data: <0 &#255;&#209;&#170;           > 30 07 FF D1 AA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AAD20061C0, 16 bytes long.
 Data: <  &#255;&#209;&#170;           > 08 07 FF D1 AA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AAD2005950, 16 bytes long.
 Data: <&#224; &#255;&#209;&#170;           > E0 06 FF D1 AA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AAD2005860, 16 bytes long.
 Data: <&#184; &#255;&#209;&#170;           > B8 06 FF D1 AA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AAD20057C0, 16 bytes long.
 Data: <  &#255;&#209;&#170;           > 90 06 FF D1 AA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AAD20056D0, 16 bytes long.
 Data: <h &#255;&#209;&#170;           > 68 06 FF D1 AA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AAD2001350, 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 0x000002AAD2005770, 16 bytes long.
 Data: <@ &#255;&#209;&#170;           > 40 06 FF D1 AA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AAD1FF0640, 320 bytes long.
 Data: <pW &#210;&#170;   P  &#210;&#170;   > 70 57 00 D2 AA 02 00 00 50 13 00 D2 AA 02 00 00 
{275} normal block at 0x000002AAD20059A0, 16 bytes long.
 Data: < f &#210;&#170;           > 00 66 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AAD2005C20, 16 bytes long.
 Data: <&#216;e &#210;&#170;           > D8 65 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AAD20010B0, 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 0x000002AAD2005590, 16 bytes long.
 Data: <&#176;e &#210;&#170;           > B0 65 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AAD20008D0, 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 0x000002AAD2006170, 16 bytes long.
 Data: <&#248;d &#210;&#170;           > F8 64 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AAD20062B0, 16 bytes long.
 Data: <&#208;d &#210;&#170;           > D0 64 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AAD2006300, 16 bytes long.
 Data: <&#168;d &#210;&#170;           > A8 64 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AAD2005900, 16 bytes long.
 Data: < d &#210;&#170;           > 80 64 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AAD2005810, 16 bytes long.
 Data: <Xd &#210;&#170;           > 58 64 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AAD2006260, 16 bytes long.
 Data: <0d &#210;&#170;           > 30 64 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AAD2006120, 16 bytes long.
 Data: <&#176;I &#210;&#170;           > B0 49 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AAD20049B0, 40 bytes long.
 Data: < a &#210;&#170;   &#192;Y&#178;&#211;&#170;   > 20 61 00 D2 AA 02 00 00 C0 59 B2 D3 AA 02 00 00 
{261} normal block at 0x000002AAD2006030, 16 bytes long.
 Data: < d &#210;&#170;           > 10 64 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AAD2005400, 16 bytes long.
 Data: <&#232;c &#210;&#170;           > E8 63 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AAD2000BD0, 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 0x000002AAD20055E0, 16 bytes long.
 Data: <&#192;c &#210;&#170;           > C0 63 00 D2 AA 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AAD20063C0, 992 bytes long.
 Data: <&#224;U &#210;&#170;   &#208;  &#210;&#170;   > E0 55 00 D2 AA 02 00 00 D0 0B 00 D2 AA 02 00 00 
{93} normal block at 0x000002AAD20013B0, 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 0x000002AAD1FFDBC0, 16 bytes long.
 Data: <&#224;&#218;&#254;&#209;&#170;           > E0 DA FE D1 AA 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002AAD1FEDAE0, 40 bytes long.
 Data: <&#192;&#219;&#255;&#209;&#170;   &#176;  &#210;&#170;   > C0 DB FF D1 AA 02 00 00 B0 13 00 D2 AA 02 00 00 
{70} normal block at 0x000002AAD1FFD9E0, 16 bytes long.
 Data: < &#234;hf&#246;           > 80 EA 68 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AAD1FFDDF0, 16 bytes long.
 Data: <@&#233;hf&#246;           > 40 E9 68 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AAD1FFDA80, 16 bytes long.
 Data: <&#248;Wef&#246;           > F8 57 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AAD1FFD3A0, 16 bytes long.
 Data: <&#216;Wef&#246;           > D8 57 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AAD1FFD350, 16 bytes long.
 Data: <P ef&#246;           > 50 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AAD1FFD990, 16 bytes long.
 Data: <0 ef&#246;           > 30 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AAD1FFD120, 16 bytes long.
 Data: <&#224; ef&#246;           > E0 02 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AAD1FFD670, 16 bytes long.
 Data: <  ef&#246;           > 10 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AAD1FFD1C0, 16 bytes long.
 Data: <p ef&#246;           > 70 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AAD1FFD800, 16 bytes long.
 Data: < &#192;cf&#246;           > 18 C0 63 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra