Commit a0002432 authored by Julien Guénolé's avatar Julien Guénolé
Browse files

remove test folder

parent e19a98d1

test/fdotfall.txt

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+0 −616
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test/pf

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#!/bin/bash -l

################

# Plot the fnorm from a .eng file during a relaxation

# from Julien, 06.2014

################

if [[ -z "$1" ]]

then

 file=`ls *.eng`

else

 file=`ls $1`

fi

gnu="set xlabel 'nfc'; set ylabel 'fnorm'; set logs y; pl '$file' using 1:5 w l"

echo -e $gnu | gnuplot -persist

test/silicon-vac_6x6x6x5.431.ldata

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File deleted.

Preview size limit exceeded, changes collapsed.

test/test.bsh

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#!/bin/bash -l



mpirun -np 2 $1 -i $2



#gnu="set title 'LAMMPS'; set xlabel 'nfc'; set ylabel 'forces';unset logs y; pl [0:] 'log.lammps' u 1:2 w lp t 'LAMMPS', '../../imd/test/fire_silicon-vac_6x6x6x5.431.eng' u 1:2 w lp t 'IMD'"

#gnu="set title 'LAMMPS'; set xlabel 'nfc'; set ylabel 'forces';set logs y; pl [0:] 'log.lammps' u 1:4 w lp t 'LAMMPS', '../../imd/test/fire_silicon-vac_6x6x6x5.431.eng' u 1:5 w lp t 'IMD'"

#gnu="set title 'LAMMPS'; set xlabel 'nfc'; set ylabel 'forces';set logs y; pl [0:] 'log.lammps' u 1:4 w lp t 'LAMMPS'"

gnu="set title 'LAMMPS'; set xlabel 'nfc'; set ylabel 'forces';set logs y; pl [0:] 'log.lammps' u 1:4 w l t 'Velocity-Verlet', 'log.euler.lammps' u 1:4 w l t 'Euler'"

echo -e $gnu | gnuplot -persist

test/test_1.lmp

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units           metal

dimension       3

boundary        p m p

atom_style      atomic

processors      * * *



#lattice         diamond 5.431

#region          box block 0 30 0 16 0 16 units lattice

#create_box      1 box

#create_atoms    1 box

#group           vac id 169 185 1369 158 111 297

#group           vac id 169 185 1369 158 111 297

#delete_atoms    group vac

#write_data      silicon-vac_6x6x6x5.431.ldata



read_data       silicon-vac_6x6x6x5.431.ldata



pair_style      sw

pair_coeff      * * ../potentials/Si.sw Si

mass            1 28.086

#mass            1 0.00291111



neighbor        0.44 bin

neigh_modify    delay 5



variable        peratom equal pe/atoms



thermo          1

thermo_style    custom step dt time fnorm fmax pe v_peratom ke temp

thermo_modify	flush yes

#thermo_modify   format float %1.18e



timestep        0.001



min_style	adaptglok

min_modify	fire_delaystep 20 fire_dt_grow 1.1 fire_dt_shrink 0.5 &

		fire_alpha0 0.25 fire_alpha_shrink 0.99 fire_tmax 2.0

minimize        0.0 1e-8 10000 10000

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