Re: [QE-users] problems in running dynmat.x QE 6.4.1

2020-03-14 Thread Paolo Giannozzi
On Sat, Mar 14, 2020 at 1:13 PM Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > At last... > > DYNMAT : 8h37m CPU 8h38m WALL > > Can I run it in parallel? > no. More exactly: you can, but it will run only on one processor! Paolo > Best > Giuseppe > > Quoting

Re: [QE-users] problems in running dynmat.x QE 6.4.1

2020-03-14 Thread Giuseppe Mattioli
At last... DYNMAT : 8h37m CPU 8h38m WALL Can I run it in parallel? Best Giuseppe Quoting Giuseppe Mattioli : Ciao Lorenzo It works with -in! dynmat or matdyn? Following PHonon/examples/example04 I used dynmat.x; should I use matdyn.x? Thanks Giuseppe Quoting

Re: [QE-users] How to define multiplication in QE job script

2020-03-14 Thread Lorenzo Paulatto
   Yes it works! Thanks you very much. Iif you need to multiply anything that is not integer, it will not work. In this case you can define a little function to do the math, like this: calc(){ eval awk \'BEGIN{printf \"%12.8f\\n\", $@}\'; } alat=10.2 c_over_a=$(calc $alat/6.4) echo

Re: [QE-users] How to define multiplication in QE job script

2020-03-14 Thread Soumyadeep
Hi Isaiah, Yes it works! Thanks you very much. with best regards Soumyadeep On 14-03-2020 11:16, Isaiah Moses wrote: Hi Soumyadeep, This edited one should work, provided your script (without the ecutrho) was okay. My regards, Isaiah On Sat, Mar 14, 2020 at 12:51 AM Soumyadeep wrote: