Task 38602763

Name BACE_A01_A05_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND8745_0
Workunit 31557117
Created 10 Apr 2026, 6:48:26 UTC
Sent 10 Apr 2026, 6:48:35 UTC
Report deadline 15 Apr 2026, 6:48:35 UTC
Received 10 Apr 2026, 19:12:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 6 hours 31 min 37 sec
CPU time 5 hours 55 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 615.57 MB
Peak swap size 12.83 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:22:56 (7156): wrapper (7.9.26016): starting
07:22:56 (7156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
07:22:57 (7156): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:22:57 (7156): 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\0\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\0\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
13:53:53 (7156): C:/Windows/system32/cmd.exe exited; CPU time 21327.937500
13:53:53 (7156): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 287270569 bytes.
Dumping objects ->
{3835566} normal block at 0x0000025FFB0B4D40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000025FFB0B4CD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000025FFB0B4F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000025FFB0B4DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000025FFB0B4B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000025FFCE5CE00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000025FFB18EEC0, 235 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) : {3835477} normal block at 0x0000025FFB0ADC30, 8 bytes long.
 Data: <  X&#251;_   > 00 00 58 FB 5F 02 00 00 
{3834701} normal block at 0x0000025FFB09B5D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000025FFB0AE450, 8 bytes long.
 Data: <@&#148;&#240;&#252;_   > 40 94 F0 FC 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025FFB0A2760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025FFB09F840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000025FFB0B5EB0, 16 bytes long.
 Data: < j &#251;_           > 18 6A 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025FFB0B5D70, 16 bytes long.
 Data: <&#240;i &#251;_           > F0 69 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025FFB0B1290, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000025FFB0B5870, 16 bytes long.
 Data: <&#200;i &#251;_           > C8 69 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025FFB0B6130, 16 bytes long.
 Data: <&#160;i &#251;_           > A0 69 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025FFB0B5D20, 16 bytes long.
 Data: <xi &#251;_           > 78 69 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025FFB0B5CD0, 16 bytes long.
 Data: <Pi &#251;_           > 50 69 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025FFB0A0A60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000025FFB0B6270, 16 bytes long.
 Data: <(  &#251;_           > 28 19 0A FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025FFB0B1230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000025FFB0B6040, 16 bytes long.
 Data: <   &#251;_           > 00 19 0A FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025FFB0B6180, 16 bytes long.
 Data: <&#216;  &#251;_           > D8 18 0A FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025FFB0B62C0, 16 bytes long.
 Data: <&#176;  &#251;_           > B0 18 0A FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025FFB0B59B0, 16 bytes long.
 Data: <   &#251;_           > 88 18 0A FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025FFB0B5A50, 16 bytes long.
 Data: <`  &#251;_           > 60 18 0A FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025FFB0B5A00, 16 bytes long.
 Data: <8  &#251;_           > 38 18 0A FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025FFB0B13B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000025FFB0B5FA0, 16 bytes long.
 Data: <   &#251;_           > 10 18 0A FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025FFB0A1810, 320 bytes long.
 Data: <&#160;_ &#251;_   &#176;  &#251;_   > A0 5F 0B FB 5F 02 00 00 B0 13 0B FB 5F 02 00 00 
{272} normal block at 0x0000025FFB0B5C80, 16 bytes long.
 Data: <0i &#251;_           > 30 69 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025FFB0B5C30, 16 bytes long.
 Data: < i &#251;_           > 08 69 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025FFB0B1EF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000025FFB0B5BE0, 16 bytes long.
 Data: <&#224;h &#251;_           > E0 68 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025FFB0B1BF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000025FFB0B5F00, 16 bytes long.
 Data: <(h &#251;_           > 28 68 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025FFB0B5960, 16 bytes long.
 Data: < h &#251;_           > 00 68 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025FFB0B5780, 16 bytes long.
 Data: <&#216;g &#251;_           > D8 67 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025FFB0B5730, 16 bytes long.
 Data: <&#176;g &#251;_           > B0 67 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025FFB0B5B90, 16 bytes long.
 Data: < g &#251;_           > 88 67 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025FFB0B5E60, 16 bytes long.
 Data: <`g &#251;_           > 60 67 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025FFB0B57D0, 16 bytes long.
 Data: < &#208;	&#251;_           > 10 D0 09 FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025FFB09D010, 40 bytes long.
 Data: <&#208;W &#251;_    &#206;&#229;&#252;_   > D0 57 0B FB 5F 02 00 00 00 CE E5 FC 5F 02 00 00 
{258} normal block at 0x0000025FFB0B6450, 16 bytes long.
 Data: <@g &#251;_           > 40 67 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025FFB0B5B40, 16 bytes long.
 Data: < g &#251;_           > 18 67 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025FFB0B14D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000025FFB0B5910, 16 bytes long.
 Data: <&#240;f &#251;_           > F0 66 0B FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025FFB0B66F0, 992 bytes long.
 Data: < Y &#251;_   &#208;  &#251;_   > 10 59 0B FB 5F 02 00 00 D0 14 0B FB 5F 02 00 00 
{90} normal block at 0x0000025FFB0B1E30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000025FFB0AE5E0, 16 bytes long.
 Data: < &#196;	&#251;_           > 20 C4 09 FB 5F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025FFB09C420, 40 bytes long.
 Data: <&#224;&#229; &#251;_   0  &#251;_   > E0 E5 0A FB 5F 02 00 00 30 1E 0B FB 5F 02 00 00 
{67} normal block at 0x0000025FFB0ADBE0, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025FFB0AE310, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025FFB0AE590, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025FFB0ADFA0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025FFB0ADB40, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025FFB0ADB90, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025FFB0AE810, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025FFB0ADF50, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025FFB0ADF00, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025FFB0AD9B0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra