Task 38599322

Name BACE_A02_A16_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND8064_2
Workunit 31554242
Created 8 Apr 2026, 16:56:21 UTC
Sent 8 Apr 2026, 16:56:25 UTC
Report deadline 13 Apr 2026, 16:56:25 UTC
Received 9 Apr 2026, 4:26:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 198644
Run time 7 hours 55 min 14 sec
CPU time 7 hours 55 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.29 MB
Peak swap size 12.92 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:40:08 (12572): wrapper (7.9.26016): starting
13:40:08 (12572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A16_0.pdb
QB_A02_A16_0.xml
QB_A02_A16.inpcrd
QB_A02_A16_input.yaml
QB_A02_A16.pdb
QB_A02_A16.prmtop
QB_A02_A16_sys.xml
run.bat
run.sh
13:40:10 (12572): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:40:10 (12572): 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
21:25:09 (12572): C:/Windows/system32/cmd.exe exited; CPU time 28514.453125
21:25:09 (12572): 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: 311370935 bytes.
Dumping objects ->
{3835314} normal block at 0x000001BFFDAA4B60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001BFFDAA4AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x000001BFFDAA49A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835281} normal block at 0x000001BFFDAA4BD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001BFFDAA4FC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835239} normal block at 0x000001BFFF7899F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001BFFF79E890, 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) : {3835225} normal block at 0x000001BFFDA9DA80, 8 bytes long.
 Data: <   &#254;&#191;   > 00 00 06 FE BF 01 00 00 
{3834574} normal block at 0x000001BFFF79E1B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001BFFDA9DEE0, 8 bytes long.
 Data: <&#176;&#223;i&#255;&#191;   > B0 DF 69 FF BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BFFDA91280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BFFDA926A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001BFFDAA54D0, 16 bytes long.
 Data: <&#184;g&#170;&#253;&#191;           > B8 67 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BFFDAA6150, 16 bytes long.
 Data: < g&#170;&#253;&#191;           > 90 67 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BFFDAA09A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001BFFDAA5D40, 16 bytes long.
 Data: <hg&#170;&#253;&#191;           > 68 67 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BFFDAA5C00, 16 bytes long.
 Data: <@g&#170;&#253;&#191;           > 40 67 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BFFDAA5F20, 16 bytes long.
 Data: < g&#170;&#253;&#191;           > 18 67 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BFFDAA5AC0, 16 bytes long.
 Data: <&#240;f&#170;&#253;&#191;           > F0 66 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BFFDAA4E00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001BFFDAA56B0, 16 bytes long.
 Data: <H &#169;&#253;&#191;           > 48 07 A9 FD BF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BFFDAA1060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001BFFDAA59D0, 16 bytes long.
 Data: <  &#169;&#253;&#191;           > 20 07 A9 FD BF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BFFDAA5CA0, 16 bytes long.
 Data: <&#248; &#169;&#253;&#191;           > F8 06 A9 FD BF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BFFDAA5980, 16 bytes long.
 Data: <&#208; &#169;&#253;&#191;           > D0 06 A9 FD BF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BFFDAA6420, 16 bytes long.
 Data: <&#168; &#169;&#253;&#191;           > A8 06 A9 FD BF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BFFDAA5840, 16 bytes long.
 Data: <  &#169;&#253;&#191;           > 80 06 A9 FD BF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BFFDAA5660, 16 bytes long.
 Data: <X &#169;&#253;&#191;           > 58 06 A9 FD BF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BFFDAA16C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001BFFDAA5E30, 16 bytes long.
 Data: <0 &#169;&#253;&#191;           > 30 06 A9 FD BF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BFFDA90630, 320 bytes long.
 Data: <0^&#170;&#253;&#191;   &#192; &#170;&#253;&#191;   > 30 5E AA FD BF 01 00 00 C0 16 AA FD BF 01 00 00 
{274} normal block at 0x000001BFFDAA6240, 16 bytes long.
 Data: <&#208;f&#170;&#253;&#191;           > D0 66 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BFFDAA5A70, 16 bytes long.
 Data: <&#168;f&#170;&#253;&#191;           > A8 66 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BFFDAA0CA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001BFFDAA62E0, 16 bytes long.
 Data: < f&#170;&#253;&#191;           > 80 66 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BFFDAA1000, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001BFFDAA5A20, 16 bytes long.
 Data: <&#200;e&#170;&#253;&#191;           > C8 65 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BFFDAA5BB0, 16 bytes long.
 Data: <&#160;e&#170;&#253;&#191;           > A0 65 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BFFDAA5890, 16 bytes long.
 Data: <xe&#170;&#253;&#191;           > 78 65 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BFFDAA58E0, 16 bytes long.
 Data: <Pe&#170;&#253;&#191;           > 50 65 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BFFDAA6100, 16 bytes long.
 Data: <(e&#170;&#253;&#191;           > 28 65 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BFFDAA5D90, 16 bytes long.
 Data: < e&#170;&#253;&#191;           > 00 65 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BFFDAA6380, 16 bytes long.
 Data: <0I&#170;&#253;&#191;           > 30 49 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BFFDAA4930, 40 bytes long.
 Data: < c&#170;&#253;&#191;   &#240; x&#255;&#191;   > 80 63 AA FD BF 01 00 00 F0 99 78 FF BF 01 00 00 
{260} normal block at 0x000001BFFDAA5930, 16 bytes long.
 Data: <&#224;d&#170;&#253;&#191;           > E0 64 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BFFDAA60B0, 16 bytes long.
 Data: <&#184;d&#170;&#253;&#191;           > B8 64 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BFFDAA15A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001BFFDAA5DE0, 16 bytes long.
 Data: < d&#170;&#253;&#191;           > 90 64 AA FD BF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BFFDAA6490, 992 bytes long.
 Data: <&#224;]&#170;&#253;&#191;   &#160; &#170;&#253;&#191;   > E0 5D AA FD BF 01 00 00 A0 15 AA FD BF 01 00 00 
{92} normal block at 0x000001BFFDAA1840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001BFFDA9DF80, 16 bytes long.
 Data: < &#198;&#168;&#253;&#191;           > 10 C6 A8 FD BF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001BFFDA8C610, 40 bytes long.
 Data: < &#223;&#169;&#253;&#191;   @ &#170;&#253;&#191;   > 80 DF A9 FD BF 01 00 00 40 18 AA FD BF 01 00 00 
{69} normal block at 0x000001BFFDA9DA30, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 12 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BFFDA9DE90, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 12 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BFFDA9D580, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BFFDA9D8F0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BFFDA9D990, 16 bytes long.
 Data: <P   &#246;           > 50 04 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BFFDA9D8A0, 16 bytes long.
 Data: <0   &#246;           > 30 04 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BFFDA9D760, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BFFDA9D170, 16 bytes long.
 Data: <    &#246;           > 10 04 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BFFDA9D710, 16 bytes long.
 Data: <p   &#246;           > 70 04 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BFFDA9D6C0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 0D 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra