Task 38636684

Name BACE_A19_A30_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND8219_0
Workunit 31584888
Created 29 Apr 2026, 9:04:58 UTC
Sent 29 Apr 2026, 9:05:04 UTC
Report deadline 4 May 2026, 9:05:04 UTC
Received 1 May 2026, 4:06:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 8 hours 2 min 43 sec
CPU time 5 hours 54 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.91 MB
Peak swap size 11.38 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:45:52 (27368): wrapper (7.9.26016): starting
20:45:52 (27368): 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
20:46:07 (27368): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:46:07 (27368): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
06:05:16 (27368): C:/Windows/system32/cmd.exe exited; CPU time 21240.828125
06:05:16 (27368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 677560593 bytes.
Dumping objects ->
{3835218} normal block at 0x00000160D9490DF0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x00000160D95F30A0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x00000160D95F3520, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x00000160D95F3580, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x00000160D95F3220, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x00000160D9490D10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x00000160D949C430, 140 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) : {3835128} normal block at 0x00000160D7977DA0, 8 bytes long.
 Data: <  &#148;&#215;`   > 00 00 94 D7 60 01 00 00 
{3834530} normal block at 0x00000160D949C840, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000160D7977710, 8 bytes long.
 Data: < @ &#215;`   > 20 40 98 D7 60 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000160D797D370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000160D796A460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000160D7985610, 16 bytes long.
 Data: <&#168;Y &#215;`           > A8 59 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000160D7984FD0, 16 bytes long.
 Data: < Y &#215;`           > 80 59 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000160D797D750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000160D7984F30, 16 bytes long.
 Data: <XY &#215;`           > 58 59 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000160D7984E40, 16 bytes long.
 Data: <0Y &#215;`           > 30 59 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000160D79848A0, 16 bytes long.
 Data: < Y &#215;`           > 08 59 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000160D7984BC0, 16 bytes long.
 Data: <&#224;X &#215;`           > E0 58 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000160D797C5B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000160D7984F80, 16 bytes long.
 Data: <x&#202;&#150;&#215;`           > 78 CA 96 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000160D797DE10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000160D79855C0, 16 bytes long.
 Data: <P&#202;&#150;&#215;`           > 50 CA 96 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000160D7984D50, 16 bytes long.
 Data: <(&#202;&#150;&#215;`           > 28 CA 96 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000160D7985430, 16 bytes long.
 Data: < &#202;&#150;&#215;`           > 00 CA 96 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000160D79850C0, 16 bytes long.
 Data: <&#216;&#201;&#150;&#215;`           > D8 C9 96 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000160D7984DF0, 16 bytes long.
 Data: <&#176;&#201;&#150;&#215;`           > B0 C9 96 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000160D7984CB0, 16 bytes long.
 Data: < &#201;&#150;&#215;`           > 88 C9 96 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000160D797DBD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000160D79853E0, 16 bytes long.
 Data: <`&#201;&#150;&#215;`           > 60 C9 96 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000160D796C960, 320 bytes long.
 Data: <&#224;S &#215;`   &#208;&#219;&#151;&#215;`   > E0 53 98 D7 60 01 00 00 D0 DB 97 D7 60 01 00 00 
{270} normal block at 0x00000160D79848F0, 16 bytes long.
 Data: <&#192;X &#215;`           > C0 58 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000160D7985390, 16 bytes long.
 Data: < X &#215;`           > 98 58 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000160D797DE70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000160D7984D00, 16 bytes long.
 Data: <pX &#215;`           > 70 58 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000160D797DF30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000160D7985340, 16 bytes long.
 Data: <&#184;W &#215;`           > B8 57 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000160D7984DA0, 16 bytes long.
 Data: < W &#215;`           > 90 57 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000160D7984EE0, 16 bytes long.
 Data: <hW &#215;`           > 68 57 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000160D7985070, 16 bytes long.
 Data: <@W &#215;`           > 40 57 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000160D7984760, 16 bytes long.
 Data: < W &#215;`           > 18 57 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000160D7984940, 16 bytes long.
 Data: <&#240;V &#215;`           > F0 56 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000160D79852F0, 16 bytes long.
 Data: <P&#193;&#151;&#215;`           > 50 C1 97 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000160D797C150, 40 bytes long.
 Data: <&#240;R &#215;`     I&#217;`   > F0 52 98 D7 60 01 00 00 10 0D 49 D9 60 01 00 00 
{256} normal block at 0x00000160D7984E90, 16 bytes long.
 Data: <&#208;V &#215;`           > D0 56 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000160D7985200, 16 bytes long.
 Data: <&#168;V &#215;`           > A8 56 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000160D797D630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000160D79851B0, 16 bytes long.
 Data: < V &#215;`           > 80 56 98 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000160D7985680, 992 bytes long.
 Data: <&#176;Q &#215;`   0&#214;&#151;&#215;`   > B0 51 98 D7 60 01 00 00 30 D6 97 D7 60 01 00 00 
{88} normal block at 0x00000160D797E470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000160D79774E0, 16 bytes long.
 Data: <&#160;&#194;&#151;&#215;`           > A0 C2 97 D7 60 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000160D797C2A0, 40 bytes long.
 Data: <&#224;t&#151;&#215;`   p&#228;&#151;&#215;`   > E0 74 97 D7 60 01 00 00 70 E4 97 D7 60 01 00 00 
{65} normal block at 0x00000160D7977F30, 16 bytes long.
 Data: < &#234;&#205;&#190;&#246;           > 80 EA CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000160D7977D00, 16 bytes long.
 Data: <@&#233;&#205;&#190;&#246;           > 40 E9 CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000160D7977CB0, 16 bytes long.
 Data: <&#248;W&#202;&#190;&#246;           > F8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000160D7978070, 16 bytes long.
 Data: <&#216;W&#202;&#190;&#246;           > D8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000160D7978020, 16 bytes long.
 Data: <P &#202;&#190;&#246;           > 50 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000160D7977440, 16 bytes long.
 Data: <0 &#202;&#190;&#246;           > 30 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000160D7977A30, 16 bytes long.
 Data: <&#224; &#202;&#190;&#246;           > E0 02 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000160D79780C0, 16 bytes long.
 Data: <  &#202;&#190;&#246;           > 10 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000160D7977490, 16 bytes long.
 Data: <p &#202;&#190;&#246;           > 70 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000160D7977530, 16 bytes long.
 Data: < &#192;&#200;&#190;&#246;           > 18 C0 C8 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra