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lammps/examples/vashishta/log.15Feb16.indiumphosphide.g++.4
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LAMMPS (15 Feb 2016)
# calculate the energy volume curve for InP zincblende
# define volume range and filename
variable ndelta equal 100
variable volatom_min equal 20.0
variable volatom_max equal 29.0
variable evsvolfile string evsvol.dat
# set up cell
units metal
boundary p p p
# setup loop variables for box volume
variable amin equal ${volatom_min}^(1/3)*2
variable amin equal 20^(1/3)*2
variable delta equal (${volatom_max}-${volatom_min})/${ndelta}
variable delta equal (29-${volatom_min})/${ndelta}
variable delta equal (29-20)/${ndelta}
variable delta equal (29-20)/100
variable scale equal (${delta}/v_volatom+1)^(1/3)
variable scale equal (0.09/v_volatom+1)^(1/3)
# set up 8 atom InP zincblende unit cell
lattice diamond ${amin}
lattice diamond 5.42883523318981
Lattice spacing in x,y,z = 5.42884 5.42884 5.42884
region box prism 0 1 0 1 0 1 0 0 0
create_box 2 box
Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0)
1 by 2 by 2 MPI processor grid
create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
Created 8 atoms
mass 1 114.76
mass 2 30.98
# choose potential
pair_style vashishta
pair_coeff * * InP.vashishta In P
Reading potential file InP.vashishta with DATE: 2015-10-14
# setup neighbor style
neighbor 1.0 nsq
neigh_modify once no every 1 delay 0 check yes
# setup output
thermo_style custom step temp pe press vol
thermo_modify norm no
variable volatom equal vol/atoms
variable eatom equal pe/atoms
print "# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile}
print "# Volume [A^3/atom] Energy [eV/atom]" file evsvol.dat
# Volume [A^3/atom] Energy [eV/atom]
# loop over range of volumes
label loop
variable i loop ${ndelta}
variable i loop 100
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
change_box all x scale 1.00149775560818 y scale ${scale} z scale ${scale} remap
change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale ${scale} remap
change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap
triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
# calculate energy
# no energy minimization needed for zincblende
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7
ghost atom cutoff = 7
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -24.633958 315900.5 160.72
Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.099e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 320 ave 320 max 320 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 140 ave 140 max 140 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 560
Ave neighs/atom = 70
Neighbor list builds = 0
Dangerous builds = 0
print "${volatom} ${eatom}" append ${evsvolfile}
print "${volatom} ${eatom}" append evsvol.dat
20.09 -3.07924477327226
next i
jump SELF loop
ERROR: Label wasn't found in input script (../input.cpp:207)
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