Task 38601576

Name MCL1_A08_A10_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND0753_1
Workunit 31555773
Created 9 Apr 2026, 15:08:35 UTC
Sent 9 Apr 2026, 15:08:47 UTC
Report deadline 14 Apr 2026, 15:08:47 UTC
Received 10 Apr 2026, 8:19:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649126
Run time 2 hours 54 min 8 sec
CPU time 2 hours 53 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 475.84 MB
Peak swap size 5.33 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:25:42 (21864): wrapper (7.9.26016): starting
01:25:42 (21864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
01:25:43 (21864): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:25:43 (21864): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
04:18:50 (21864): C:/Windows/system32/cmd.exe exited; CPU time 10419.234375
04:18:50 (21864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 162950127 bytes.
Dumping objects ->
{3835272} normal block at 0x000002541885A470, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000025418859A60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x0000025418834B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835239} normal block at 0x0000025418834A80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000025418834A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835197} normal block at 0x000002541A58B580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000025418820A40, 255 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) : {3835183} normal block at 0x000002541882D440, 8 bytes long.
 Data: <  &#200; T   > 00 00 C8 18 54 02 00 00 
{3834574} normal block at 0x0000025418821300, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002541882D9E0, 8 bytes long.
 Data: <P&#214;  T   > 50 D6 81 18 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000254188211C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025418821FB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000025418835F70, 16 bytes long.
 Data: < e&#131; T           > 88 65 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025418835ED0, 16 bytes long.
 Data: <`e&#131; T           > 60 65 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025418830CF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000025418835D90, 16 bytes long.
 Data: <8e&#131; T           > 38 65 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025418835CF0, 16 bytes long.
 Data: < e&#131; T           > 10 65 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025418835340, 16 bytes long.
 Data: <&#232;d&#131; T           > E8 64 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025418835D40, 16 bytes long.
 Data: <&#192;d&#131; T           > C0 64 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025418834D90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000025418836150, 16 bytes long.
 Data: <  &#130; T           > 88 06 82 18 54 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025418830C90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000025418835C50, 16 bytes long.
 Data: <` &#130; T           > 60 06 82 18 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025418835B60, 16 bytes long.
 Data: <8 &#130; T           > 38 06 82 18 54 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000254188361F0, 16 bytes long.
 Data: <  &#130; T           > 10 06 82 18 54 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025418835480, 16 bytes long.
 Data: <&#232; &#130; T           > E8 05 82 18 54 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025418835DE0, 16 bytes long.
 Data: <&#192; &#130; T           > C0 05 82 18 54 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025418835980, 16 bytes long.
 Data: <  &#130; T           > 98 05 82 18 54 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025418830C30, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{275} normal block at 0x0000025418835FC0, 16 bytes long.
 Data: <p &#130; T           > 70 05 82 18 54 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025418820570, 320 bytes long.
 Data: <&#192;_&#131; T   0 &#131; T   > C0 5F 83 18 54 02 00 00 30 0C 83 18 54 02 00 00 
{273} normal block at 0x0000025418836100, 16 bytes long.
 Data: <&#160;d&#131; T           > A0 64 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000254188357A0, 16 bytes long.
 Data: <xd&#131; T           > 78 64 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025418830AB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000025418835E80, 16 bytes long.
 Data: <Pd&#131; T           > 50 64 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025418831110, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000254188357F0, 16 bytes long.
 Data: < c&#131; T           > 98 63 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025418835B10, 16 bytes long.
 Data: <pc&#131; T           > 70 63 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000254188353E0, 16 bytes long.
 Data: <Hc&#131; T           > 48 63 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025418835930, 16 bytes long.
 Data: < c&#131; T           > 20 63 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025418835C00, 16 bytes long.
 Data: <&#248;b&#131; T           > F8 62 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025418835CA0, 16 bytes long.
 Data: <&#208;b&#131; T           > D0 62 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000254188360B0, 16 bytes long.
 Data: < M&#131; T           > 20 4D 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025418834D20, 40 bytes long.
 Data: <&#176;`&#131; T    &#181;X T   > B0 60 83 18 54 02 00 00 80 B5 58 1A 54 02 00 00 
{259} normal block at 0x0000025418835570, 16 bytes long.
 Data: <&#176;b&#131; T           > B0 62 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025418835AC0, 16 bytes long.
 Data: < b&#131; T           > 88 62 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025418831050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000254188359D0, 16 bytes long.
 Data: <`b&#131; T           > 60 62 83 18 54 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025418836260, 992 bytes long.
 Data: <&#208;Y&#131; T   P &#131; T   > D0 59 83 18 54 02 00 00 50 10 83 18 54 02 00 00 
{91} normal block at 0x0000025418831410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002541882D210, 16 bytes long.
 Data: < &#237;  T           > 20 ED 81 18 54 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002541881ED20, 40 bytes long.
 Data: < &#210;&#130; T     &#131; T   > 10 D2 82 18 54 02 00 00 10 14 83 18 54 02 00 00 
{68} normal block at 0x000002541882DDF0, 16 bytes long.
 Data: < &#234;&#170; &#246;           > 80 EA AA 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002541882DB70, 16 bytes long.
 Data: <@&#233;&#170; &#246;           > 40 E9 AA 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002541882D710, 16 bytes long.
 Data: <&#248;W&#167; &#246;           > F8 57 A7 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002541882D6C0, 16 bytes long.
 Data: <&#216;W&#167; &#246;           > D8 57 A7 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002541882D260, 16 bytes long.
 Data: <P &#167; &#246;           > 50 04 A7 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002541882DBC0, 16 bytes long.
 Data: <0 &#167; &#246;           > 30 04 A7 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002541882D080, 16 bytes long.
 Data: <&#224; &#167; &#246;           > E0 02 A7 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002541882CF40, 16 bytes long.
 Data: <  &#167; &#246;           > 10 04 A7 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002541882D120, 16 bytes long.
 Data: <p &#167; &#246;           > 70 04 A7 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002541882D8A0, 16 bytes long.
 Data: < &#192;&#165; &#246;           > 18 C0 A5 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra