Task 38598044

Name BACE_A09_A30_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND8268_2
Workunit 31552526
Created 8 Apr 2026, 8:45:11 UTC
Sent 8 Apr 2026, 9:04:32 UTC
Report deadline 13 Apr 2026, 9:04:32 UTC
Received 9 Apr 2026, 8:18:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 47 min 17 sec
CPU time 3 hours 47 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 624.85 MB
Peak swap size 6.84 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:34:28 (27900): wrapper (7.9.26016): starting
06:34:28 (27900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A30_0.pdb
QB_A09_A30_0.xml
QB_A09_A30.inpcrd
QB_A09_A30_input.yaml
QB_A09_A30.pdb
QB_A09_A30.prmtop
QB_A09_A30_sys.xml
run.bat
run.sh
06:34:29 (27900): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:34:29 (27900): 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
10:18:03 (27900): C:/Windows/system32/cmd.exe exited; CPU time 13637.781250
10:18:03 (27900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 262688367 bytes.
Dumping objects ->
{3835260} normal block at 0x000002035D286620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000002035D286AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000002035D2865B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000002035D2871F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002035D286A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000002035EECCFD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000002035D2BA360, 141 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) : {3835171} normal block at 0x000002035D257D70, 8 bytes long.
 Data: <  &#201;^    > 00 00 C9 5E 03 02 00 00 
{3834557} normal block at 0x000002035D2BA290, 141 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 0x000002035D2587C0, 8 bytes long.
 Data: <@P&#251;^    > 40 50 FB 5E 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002035D25E400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002035D246380, 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 0x000002035D263620, 16 bytes long.
 Data: < C&]            > 08 43 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002035D2632B0, 16 bytes long.
 Data: <&#224;B&]            > E0 42 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002035D25D780, 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 0x000002035D263260, 16 bytes long.
 Data: <&#184;B&]            > B8 42 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002035D2630D0, 16 bytes long.
 Data: < B&]            > 90 42 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002035D263030, 16 bytes long.
 Data: <hB&]            > 68 42 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002035D262EF0, 16 bytes long.
 Data: <@B&]            > 40 42 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002035D25EFC0, 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 0x000002035D2638F0, 16 bytes long.
 Data: <h&#195;$]            > 68 C3 24 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002035D25D420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002035D263580, 16 bytes long.
 Data: <@&#195;$]            > 40 C3 24 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002035D2633F0, 16 bytes long.
 Data: < &#195;$]            > 18 C3 24 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002035D263210, 16 bytes long.
 Data: <&#240;&#194;$]            > F0 C2 24 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002035D262FE0, 16 bytes long.
 Data: <&#200;&#194;$]            > C8 C2 24 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002035D262EA0, 16 bytes long.
 Data: <&#160;&#194;$]            > A0 C2 24 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002035D262E50, 16 bytes long.
 Data: <x&#194;$]            > 78 C2 24 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002035D25CB80, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000002035D263120, 16 bytes long.
 Data: <P&#194;$]            > 50 C2 24 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002035D24C250, 320 bytes long.
 Data: < 1&]     &#203;%]    > 20 31 26 5D 03 02 00 00 80 CB 25 5D 03 02 00 00 
{274} normal block at 0x000002035D263760, 16 bytes long.
 Data: < B&]            > 20 42 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002035D262DB0, 16 bytes long.
 Data: <&#248;A&]            > F8 41 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002035D25D360, 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 0x000002035D2638A0, 16 bytes long.
 Data: <&#208;A&]            > D0 41 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002035D25CD00, 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 0x000002035D262C20, 16 bytes long.
 Data: < A&]            > 18 41 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002035D2633A0, 16 bytes long.
 Data: <&#240;@&]            > F0 40 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002035D2634E0, 16 bytes long.
 Data: <&#200;@&]            > C8 40 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002035D263710, 16 bytes long.
 Data: <&#160;@&]            > A0 40 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002035D263B70, 16 bytes long.
 Data: <x@&]            > 78 40 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002035D2636C0, 16 bytes long.
 Data: <P@&]            > 50 40 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002035D263A30, 16 bytes long.
 Data: < &#237;%]            > 20 ED 25 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002035D25ED20, 40 bytes long.
 Data: <0:&]    &#208;&#207;&#236;^    > 30 3A 26 5D 03 02 00 00 D0 CF EC 5E 03 02 00 00 
{260} normal block at 0x000002035D263490, 16 bytes long.
 Data: <0@&]            > 30 40 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002035D2639E0, 16 bytes long.
 Data: < @&]            > 08 40 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002035D25D7E0, 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 0x000002035D2631C0, 16 bytes long.
 Data: <&#224;?&]            > E0 3F 26 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002035D263FE0, 992 bytes long.
 Data: <&#192;1&]    &#224;&#215;%]    > C0 31 26 5D 03 02 00 00 E0 D7 25 5D 03 02 00 00 
{92} normal block at 0x000002035D25CDC0, 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 0x000002035D2584A0, 16 bytes long.
 Data: <@&#236;%]            > 40 EC 25 5D 03 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002035D25EC40, 40 bytes long.
 Data: <&#160;&#132;%]    &#192;&#205;%]    > A0 84 25 5D 03 02 00 00 C0 CD 25 5D 03 02 00 00 
{69} normal block at 0x000002035D258A90, 16 bytes long.
 Data: < &#234; k&#247;           > 80 EA 05 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002035D258900, 16 bytes long.
 Data: <@&#233; k&#247;           > 40 E9 05 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002035D258360, 16 bytes long.
 Data: <&#248;W k&#247;           > F8 57 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002035D257CD0, 16 bytes long.
 Data: <&#216;W k&#247;           > D8 57 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002035D258130, 16 bytes long.
 Data: <P  k&#247;           > 50 04 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002035D2580E0, 16 bytes long.
 Data: <0  k&#247;           > 30 04 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002035D257E60, 16 bytes long.
 Data: <&#224;  k&#247;           > E0 02 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002035D257DC0, 16 bytes long.
 Data: <   k&#247;           > 10 04 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002035D2589A0, 16 bytes long.
 Data: <p  k&#247;           > 70 04 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002035D258A40, 16 bytes long.
 Data: < &#192; k&#247;           > 18 C0 00 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra