Task 38626347

Name MCL1_RE_A15_A04_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND9878_0
Workunit 31576451
Created 24 Apr 2026, 9:10:05 UTC
Sent 24 Apr 2026, 9:10:58 UTC
Report deadline 29 Apr 2026, 9:10:58 UTC
Received 24 Apr 2026, 12:44:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627499
Run time 3 hours 32 min 39 sec
CPU time 3 hours 17 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,187.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 431.30 MB
Peak swap size 4.93 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:12:19 (21784): wrapper (7.9.26016): starting
11:12:19 (21784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A04_0.pdb
QB_A15_A04_0.xml
QB_A15_A04.inpcrd
QB_A15_A04_input.yaml
QB_A15_A04.pdb
QB_A15_A04.prmtop
QB_A15_A04_sys.xml
run.bat
run.sh
11:12:20 (21784): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:12:20 (21784): 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\12\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\12\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
14:43:45 (21784): C:/Windows/system32/cmd.exe exited; CPU time 11831.531250
14:43:45 (21784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 181687055 bytes.
Dumping objects ->
{3835224} normal block at 0x000001E43F7ECAC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001E43F7ECCF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001E43DBD4B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x000001E43DBD4DC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001E43DBD4C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x000001E43F83ABC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x000001E43F84EF30, 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) : {3835135} normal block at 0x000001E43DBCD020, 8 bytes long.
 Data: <  &#182;=&#228;   > 00 00 B6 3D E4 01 00 00 
{3834537} normal block at 0x000001E43F84EC70, 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 0x000001E43DBCD8E0, 8 bytes long.
 Data: <&#192;&#213;&#187;=&#228;   > C0 D5 BB 3D E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E43DBC14F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E43DBC17D0, 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 0x000001E43DBD6210, 16 bytes long.
 Data: < f&#189;=&#228;           > 98 66 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E43DBD59A0, 16 bytes long.
 Data: <pf&#189;=&#228;           > 70 66 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E43DBD1240, 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 0x000001E43DBD6030, 16 bytes long.
 Data: <Hf&#189;=&#228;           > 48 66 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E43DBD61C0, 16 bytes long.
 Data: < f&#189;=&#228;           > 20 66 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E43DBD6260, 16 bytes long.
 Data: <&#248;e&#189;=&#228;           > F8 65 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E43DBD5C70, 16 bytes long.
 Data: <&#208;e&#189;=&#228;           > D0 65 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E43DBD4960, 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 0x000001E43DBD5FE0, 16 bytes long.
 Data: <x&#179;&#187;=&#228;           > 78 B3 BB 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E43DBD16C0, 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 0x000001E43DBD58B0, 16 bytes long.
 Data: <P&#179;&#187;=&#228;           > 50 B3 BB 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E43DBD5F40, 16 bytes long.
 Data: <(&#179;&#187;=&#228;           > 28 B3 BB 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E43DBD56D0, 16 bytes long.
 Data: < &#179;&#187;=&#228;           > 00 B3 BB 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E43DBD5590, 16 bytes long.
 Data: <&#216;&#178;&#187;=&#228;           > D8 B2 BB 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E43DBD5E50, 16 bytes long.
 Data: <&#176;&#178;&#187;=&#228;           > B0 B2 BB 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E43DBD5810, 16 bytes long.
 Data: < &#178;&#187;=&#228;           > 88 B2 BB 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E43DBD0F40, 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 0x000001E43DBD5A40, 16 bytes long.
 Data: <`&#178;&#187;=&#228;           > 60 B2 BB 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E43DBBB260, 320 bytes long.
 Data: <@Z&#189;=&#228;   @ &#189;=&#228;   > 40 5A BD 3D E4 01 00 00 40 0F BD 3D E4 01 00 00 
{275} normal block at 0x000001E43DBD5E00, 16 bytes long.
 Data: <&#176;e&#189;=&#228;           > B0 65 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E43DBD5EF0, 16 bytes long.
 Data: < e&#189;=&#228;           > 88 65 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E43DBD0D00, 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 0x000001E43DBD5680, 16 bytes long.
 Data: <`e&#189;=&#228;           > 60 65 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E43DBD0A60, 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 0x000001E43DBD5860, 16 bytes long.
 Data: <&#168;d&#189;=&#228;           > A8 64 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E43DBD5B80, 16 bytes long.
 Data: < d&#189;=&#228;           > 80 64 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E43DBD6120, 16 bytes long.
 Data: <Xd&#189;=&#228;           > 58 64 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E43DBD59F0, 16 bytes long.
 Data: <0d&#189;=&#228;           > 30 64 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E43DBD5540, 16 bytes long.
 Data: < d&#189;=&#228;           > 08 64 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E43DBD5720, 16 bytes long.
 Data: <&#224;c&#189;=&#228;           > E0 63 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E43DBD5BD0, 16 bytes long.
 Data: < H&#189;=&#228;           > 80 48 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E43DBD4880, 40 bytes long.
 Data: <&#208;[&#189;=&#228;   &#192;&#171;&#131;?&#228;   > D0 5B BD 3D E4 01 00 00 C0 AB 83 3F E4 01 00 00 
{261} normal block at 0x000001E43DBD5400, 16 bytes long.
 Data: <&#192;c&#189;=&#228;           > C0 63 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E43DBD54F0, 16 bytes long.
 Data: < c&#189;=&#228;           > 98 63 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E43DBD1420, 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 0x000001E43DBD5630, 16 bytes long.
 Data: <pc&#189;=&#228;           > 70 63 BD 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E43DBD6370, 992 bytes long.
 Data: <0V&#189;=&#228;     &#189;=&#228;   > 30 56 BD 3D E4 01 00 00 20 14 BD 3D E4 01 00 00 
{93} normal block at 0x000001E43DBD0CA0, 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 0x000001E43DBCD250, 16 bytes long.
 Data: <0&#197;&#187;=&#228;           > 30 C5 BB 3D E4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E43DBBC530, 40 bytes long.
 Data: <P&#210;&#188;=&#228;   &#160; &#189;=&#228;   > 50 D2 BC 3D E4 01 00 00 A0 0C BD 3D E4 01 00 00 
{70} normal block at 0x000001E43DBCD890, 16 bytes long.
 Data: < &#234;&#215;&#243;&#247;           > 80 EA D7 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E43DBCD750, 16 bytes long.
 Data: <@&#233;&#215;&#243;&#247;           > 40 E9 D7 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E43DBCDB10, 16 bytes long.
 Data: <&#248;W&#212;&#243;&#247;           > F8 57 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E43DBCCFD0, 16 bytes long.
 Data: <&#216;W&#212;&#243;&#247;           > D8 57 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E43DBCD0C0, 16 bytes long.
 Data: <P &#212;&#243;&#247;           > 50 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E43DBCD660, 16 bytes long.
 Data: <0 &#212;&#243;&#247;           > 30 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E43DBCDED0, 16 bytes long.
 Data: <&#224; &#212;&#243;&#247;           > E0 02 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E43DBCDB60, 16 bytes long.
 Data: <  &#212;&#243;&#247;           > 10 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E43DBCCF80, 16 bytes long.
 Data: <p &#212;&#243;&#247;           > 70 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E43DBCD070, 16 bytes long.
 Data: < &#192;&#210;&#243;&#247;           > 18 C0 D2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra