> i do PBE0 calculation for the metal(Fe) and the oxyde (MgO), with 16 atoms
Perhaps not a good idea to use an unscreened functional like PBE0 for metals, but it is your system and you know what you are looking for... > and everything seems to be OK now when i want to do calculations for the > junction Fe/MgO with 38 atoms. You are ~doubling the number of electrons, which is the bottleneck of EXX calculations. You may run short of memory. Use more nodes, if you can, and try disk_io='high': the calculation should be slower but it also should use less memory. Remember to force some soft exit (like max_seconds=40000, or something suitable), if you want to properly restart the calculation. > more clarifications, please The EXX routines have been extensively modified in QE 5.1. This often implies that the calculations a) are faster; b) use less resources. HTH Giuseppe On Monday 16 June 2014 12:06:46 toufik esssakhri wrote: > Dear Prof. Giuseppe > Thank you > > > It seems some kind of segmentation fault. It is difficult > > to say more than this without knowing more about the simulation and the > machine architecture. > i study the very known metal/oxyde junction. > i do PBE0 calculation for the metal(Fe) and the oxyde (MgO), with 16 atoms > and everything seems to be OK now when i want to do calculations for the > junction Fe/MgO with 38 atoms. > > this is part of my script pbs > ==================================================== > #!/bin/bash > #PBS -N test-pbe-supercell > #PBS -l nodes=4:ppn=8,pmem=2000000kb > #PBS -l walltime=11:59:59 > #PBS -r n > #PBS -l nice=11 > #PBS -m abe > #PBS -M tousak at hotmail.fr > #PBS -o master0:$PBS_O_WORKDIR/$PBS_JOBNAME.$PBS_JOBID.pbslog.o > #PBS -e master0:$PBS_O_WORKDIR/$PBS_JOBNAME.$PBS_JOBID.pbslog.e > export JOBID=$PBS_JOBID > ulimit -s unlimited > source /opt/intel/composer_xe_2013_sp1.3.174/bin/compilervars.sh intel64 > module load openmpi-1.8.1 > module load espresso-5.0.1_openmpi-1.8.1 > ===================================================== > > > However, try to use the brand new 5.1 release: I've found some > > improvement in EXX. > > more clarifications, please > > cheers > taoufik ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012
