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Comment: + quantum espresso v7.1

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VerzijaModul
5.4.0quantum-espresso/5.4.0
6.3

quantum-espresso/6.3

6.3

quantum-espresso/6.3-nfilemax50

6.6quantum-espresso/6.6
6.7quantum-espresso/6.7
6.8 *quantum-espresso/6.8
7.1 *quantum-espresso/7.1

* modul uključuje i thermo_pw paket.

Note

U modulu quantum-espresso/6.3-nfilemax50 napravljena je izmjena u kodu gdje se parametar nfilemax povećao na 50.

PP/src/chdens_module.f90: INTEGER, PARAMETER :: nfilemax = 50

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Primjer skripte za opis poslova:

Code Block
titlerun.sge
linenumberstrue
#!/bin/bash

#$ -N qe
#$ -cwd
#$ -pe p28-mpi 2
#$ -j y

module load quantum-espresso/6.7

mpirun -np 2 /apps/qe/6.7/mvapich2-intel-2.2/bin/turbo_lanczos.x -inp benzene_tl.in > benzene_tl.out

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