diff --git a/examples/USER/phonon/dynamical_matrix_command/GaAs/GaAs.py b/examples/USER/phonon/dynamical_matrix_command/GaAs/GaAs.py deleted file mode 100644 index 1e9d58a71b..0000000000 --- a/examples/USER/phonon/dynamical_matrix_command/GaAs/GaAs.py +++ /dev/null @@ -1,39 +0,0 @@ -from ase import Atoms, Atom -from ase.calculators.lammpslib import LAMMPSlib -import numpy as np -import matplotlib.pyplot as plt -from mpi4py import MPI - -comm = MPI.COMM_WORLD -rank = comm.Get_rank() - -GaAs = Atoms([Atom('Ga', (0.0, 0.0, 0.0)), - Atom('As', (1.413425, 1.413425, 1.413425))], - cell=[(0.0, 2.82685, 2.82685), (2.82685, 0.0, 2.82685), (2.82685, 2.82685, 0.0)], - pbc=True,) - -cmds = ["pair_style bop", "pair_coeff * * ../../../../../potentials/GaAs.bop.table Ga As", - "comm_modify cutoff 12"] - -mends = ["info system", - "dynamical_matrix all eskm 0.000001 file dynmat.dat binary no", - "neigh_modify delay 0"] - -N = 5 -GaAs = GaAs.repeat([N, N, N]) - -lammps = LAMMPSlib(lmpcmds=cmds, atom_types={'Ga': 1, 'As': 2}, amendments=mends, log_file='lammps.log') - -GaAs.set_calculator(lammps) -GaAs.get_potential_energy() - -if rank == 0: - dynmat = np.loadtxt("dynmat.dat") - dynmat = dynmat.reshape(([int(3*(len(dynmat)/3)**0.5), int(3*(len(dynmat)/3)**0.5)])) - eigv = np.linalg.eigvals(dynmat) - eigv.sort() - eigv = np.sqrt(np.abs(eigv))/(2*np.pi) - plt.hist(eigv, 80) - plt.xlabel('Frequency (THz)') - plt.show() - diff --git a/examples/USER/phonon/dynamical_matrix_command/GaN/GaN.py b/examples/USER/phonon/dynamical_matrix_command/GaN/GaN.py deleted file mode 100644 index 52e14ca47d..0000000000 --- a/examples/USER/phonon/dynamical_matrix_command/GaN/GaN.py +++ /dev/null @@ -1,39 +0,0 @@ -from ase import Atoms, Atom -from ase.calculators.lammpslib import LAMMPSlib -import numpy as np -import matplotlib.pyplot as plt -from mpi4py import MPI - -comm = MPI.COMM_WORLD -rank = comm.Get_rank() - -GaN = Atoms([Atom('Ga', (1.59, 0.917986928012, 0.0)), - Atom('Ga', (1.59, -0.917986928012, 2.583)), - Atom('N', (1.59, 0.917986928012, 1.98891)), - Atom('N', (1.59, -0.917986928012, 4.57191))], - cell=[(1.59, -2.75396078403, 0.0), (1.59, 2.75396078403, 0.0), (0.0, 0.0, 5.166)], - pbc=True) - -cmds = ["pair_style tersoff", "pair_coeff * * ../../../../../potentials/GaN.tersoff Ga N"] - -mends = ["info system", - "dynamical_matrix all eskm 0.000001 file dynmat.dat binary no", - "neigh_modify delay 0"] - -N = 6 -GaN = GaN.repeat([N, N, N]) - -lammps = LAMMPSlib(lmpcmds=cmds, atom_types={'Ga': 1, 'N': 2}, amendments=mends, log_file='lammps.log') - -GaN.set_calculator(lammps) -GaN.get_potential_energy() - -if rank == 0: - dynmat = np.loadtxt("dynmat.dat") - dynmat = dynmat.reshape(([int(3*(len(dynmat)/3)**0.5), int(3*(len(dynmat)/3)**0.5)])) - eigv = np.linalg.eigvals(dynmat) - eigv.sort() - eigv = np.sqrt(np.abs(eigv))/(2*np.pi) - plt.hist(eigv, 80) - plt.xlabel('Frequency (THz)') - plt.show() diff --git a/examples/USER/phonon/dynamical_matrix_command/Quartz/quartz.py b/examples/USER/phonon/dynamical_matrix_command/Quartz/quartz.py deleted file mode 100644 index 79a81aa95c..0000000000 --- a/examples/USER/phonon/dynamical_matrix_command/Quartz/quartz.py +++ /dev/null @@ -1,57 +0,0 @@ -from ase import Atoms, Atom -from ase.calculators.lammpslib import LAMMPSlib -import numpy as np -import matplotlib.pyplot as plt -from mpi4py import MPI - -comm = MPI.COMM_WORLD -rank = comm.Get_rank() - -quartz = Atoms( - [Atom('Si', (1.1545226, -1.99969180169, 0.0)), - Atom('Si', (1.1545226, 1.99969180169, 3.6036)), - Atom('Si', (2.6069548, 2.15247249027e-16, 1.8018)), - Atom('O', (1.6724232, -0.624132037742, 0.64378314)), - Atom('O', (1.6724232, 0.624132037742, 2.9598186618)), - Atom('O', (2.1623026, -2.49695388906, 4.2473849418)), - Atom('O', (3.5392742, 1.13629495821, 1.1580150582)), - Atom('O', (3.5392742, -1.13629495821, 2.4455813382)), - Atom('O', (2.1623026, 2.49695388906, 4.76161686))], - cell=[(2.458, -4.257380885, 0.0), (2.458, 4.257380885, 0.0), (0.0, 0.0, 5.4054)], - pbc=True, - ) - -# number of repeats -N = 3 -quartz = quartz.repeat([N, N, N]) - -header = ['units metal', - 'atom_style charge', - 'atom_modify map array sort 0 0'] - -cmds = ["pair_style buck/coul/long 10.0 8.0", - "pair_coeff 1 1 0 1 0", - "pair_coeff 1 2 18003.7572 0.20520 133.5381", - "pair_coeff 2 2 1388.7730 0.36232 175.0000", - "kspace_style ewald 1.0e-12", - "set type 1 charge 2.4", - "set type 2 charge -1.2"] - -mends = ["dynamical_matrix all eskm 0.000001 file dynmat.dat binary no", - "neigh_modify delay 0"] - - -lammps = LAMMPSlib(lmpcmds=cmds, lammps_header=header, amendments=mends, log_file='lammps.log') - -quartz.set_calculator(lammps) -quartz.get_potential_energy() - -if rank == 0: - dynmat = np.loadtxt("dynmat.dat") - dynmat = dynmat.reshape(([int(3*(len(dynmat)/3)**0.5), int(3*(len(dynmat)/3)**0.5)])) - eigv = np.linalg.eigvals(dynmat) - eigv.sort() - plt.hist(33*np.sqrt(np.abs(eigv))/(2*np.pi), 80) - plt.xlabel('Frequency (cm-1)') - plt.show() - diff --git a/examples/USER/phonon/third_order_command/silicon/Manual.md b/examples/USER/phonon/third_order_command/silicon/Manual.md deleted file mode 100755 index 49340cb54d..0000000000 --- a/examples/USER/phonon/third_order_command/silicon/Manual.md +++ /dev/null @@ -1,48 +0,0 @@ -# third_order command - -## Syntax - -``` -third_order group-ID style args keyword value ... -``` - -* group-ID = ID of group of atoms to displace -* style = *regular* or *ballistico* -``` -*regular* args = gamma - gamma = finite difference displacement length -*ballistico* args = gamma - gamma = finite difference displacement length -``` -* zero or more keyword/value pairs may be appended -* keyword = *file* or *binary* -``` -*file* value = output_file - output_file = name of file to dump the dynamical matrix into -*binary* values = *no* or *gzip* -``` - -## Examples - -``` -third_order 1 regular 0.000001 -third_order 1 ballistico 0.000001 -third_order 3 regular 0.00004 file third_order.dat -third_order 5 ballistico 0.00000001 file third_order.dat binary gzip -``` - -## Description - -Calculate the finite difference third order tensor of the selected group. - -## Restrictions - -None - -## Related commands - -None - -## Default - -The option defaults are file = "third_order.dat", binary = no diff --git a/examples/USER/phonon/third_order_command/silicon/README.md b/examples/USER/phonon/third_order_command/silicon/README.md deleted file mode 100755 index c938734393..0000000000 --- a/examples/USER/phonon/third_order_command/silicon/README.md +++ /dev/null @@ -1,25 +0,0 @@ -# LAMMPS LATTICE DYNAMICS COMMANDS - -## THIRD ORDER TENSOR CALCULATOR - -This directory contains the ingredients to calculate a third order tensor. - -Example: -``` -$THIRD_ORDER=third_order #tensor output file -NP=4 #number of processors -mpirun -np $NP lmp_mpi -in in.silicon -out out.silicon -combine.sh third_order -``` - -To test out a different silicon example: -``` -$THIRD_ORDER=third_order -$LMP_FILE=amorphous_silicon.lmp -cp lmp_bank/$LMP_FILE ./silicon_input_file.lmp -NP=4 #number of processors -mpirun -np $NP lmp_mpi -in in.silicon -out out.silicon -bash combine.sh $THIRD_ORDER -``` - -## Requires: MANYBODY and MOLECULE packages diff --git a/examples/USER/phonon/third_order_command/silicon/Si.opt.tersoff b/examples/USER/phonon/third_order_command/silicon/Si.opt.tersoff deleted file mode 100755 index 3bc19f0581..0000000000 --- a/examples/USER/phonon/third_order_command/silicon/Si.opt.tersoff +++ /dev/null @@ -1,66 +0,0 @@ -# Tersoff parameters for various elements and mixtures -# multiple entries can be added to this file, LAMMPS reads the ones it needs -# these entries are in LAMMPS "metal" units: -# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms -# other quantities are unitless - -# Aidan Thompson (athomps at sandia.gov) takes full blame for this -# file. It specifies various potentials published by J. Tersoff for -# silicon, carbon and germanium. Since Tersoff published several -# different silicon potentials, I refer to them using atom types -# Si(B), Si(C) and Si(D). The last two are almost almost identical but -# refer to two different publications. These names should be used in -# the LAMMPS command when the file is invoked. For example: -# pair_coeff * * SiCGe.tersoff Si(B). The Si(D), C and Ge potentials -# can be used pure silicon, pure carbon, pure germanium, binary SiC, -# and binary SiGe, but not binary GeC or ternary SiGeC. LAMMPS will -# generate an error if this file is used with any combination -# involving C and Ge, since there are no entries for the GeC -# interactions (Tersoff did not publish parameters for this -# cross-interaction.) - -# format of a single entry (one or more lines): -# element 1, element 2, element 3, -# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A - -# The original Tersoff potential for Silicon, Si(B) -# J. Tersoff, PRB, 37, 6991 (1988) - -Si(B) Si(B) Si(B) 3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956 - 0.33675 1.3258 95.373 3.0 0.2 3.2394 3264.7 - -# The later Tersoff potential for Silicon, Si(C) -# J. Tersoff, PRB, 38, 9902 (1988) - -Si(C) Si(C) Si(C) 3.0 1.0 1.7322 1.0039e5 16.218 -0.59826 0.78734 - 1.0999e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8 - -# The later Tersoff potential for Carbon, Silicon, and Germanium -# J. Tersoff, PRB, 39, 5566 (1989) + errata (PRB 41, 3248) -# The Si and C parameters are very close to those in SiC.tersoff - -C C C 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 2.2119 346.74 1.95 0.15 3.4879 1393.6 -Si(D) Si(D) Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8 -Ge Ge Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 1.7047 419.23 2.95 0.15 2.4451 1769.0 - -C Si(D) Si(D) 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 1.97205 395.1451 2.3573 0.1527 2.9839 1597.3111 -C Si(D) C 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0 0.0 0.0 1.95 0.15 0.0 0.0 -C C Si(D) 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0 0.0 0.0 2.3573 0.1527 0.0 0.0 - -Si(D) C C 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.97205 395.1451 2.3573 0.1527 2.9839 1597.3111 -Si(D) Si(D) C 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.3573 0.1527 0.0 0.0 -Si(D) C Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.85 0.15 0.0 0.0 - -Si(D) Ge Ge 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.71845 444.7177 2.8996 0.1500 2.4625 1799.6347 -Si(D) Si(D) Ge 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.8996 0.1500 0.0 0.0 -Si(D) Ge Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.85 0.15 0.0 0.0 - -Ge Si(D) Si(D) 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 1.71845 444.7177 2.8996 0.1500 2.4625 1799.6347 -Ge Si(D) Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0 0.0 0.0 2.95 0.15 0.0 0.0 -Ge Ge Si(D) 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0 0.0 0.0 2.8996 0.1500 0.0 0.0 - -# Optimized Tersoff for Carbon: Lindsay and Broido PRB 81, 205441 (2010) -# element 1, element 2, element 3, -# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A -C(O) C(O) C(O) 3.0 1.0 0.0 3.8049e4 4.3484 -0.930 0.72751 1.5724e-7 2.2119 430.0 1.95 0.15 3.4879 1393.6 - diff --git a/examples/USER/phonon/third_order_command/silicon/combine.sh b/examples/USER/phonon/third_order_command/silicon/combine.sh deleted file mode 100755 index 3eca2537be..0000000000 --- a/examples/USER/phonon/third_order_command/silicon/combine.sh +++ /dev/null @@ -1,17 +0,0 @@ -#!/bin/bash - -#This script takes one argument -#The argument is the base name for the split up tensor -#The script then combines and sorts the tensor -#$1 file name - -echo "$1" -[ -f $1 ] && rm $1 - -for i in $(ls ./$1*); do - cat $i >> temp - rm $i -done - -sort temp | sort -s -n -k 3 | sort -s -n -k 1 > $1 -rm temp diff --git a/examples/USER/phonon/third_order_command/silicon/ff-silicon.lmp b/examples/USER/phonon/third_order_command/silicon/ff-silicon.lmp deleted file mode 100755 index f3b895f168..0000000000 --- a/examples/USER/phonon/third_order_command/silicon/ff-silicon.lmp +++ /dev/null @@ -1,19 +0,0 @@ -############################# -#Atoms types - mass - charge# -############################# -#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# - -variable Si equal 1 - -############# -#Atom Masses# -############# - -mass ${Si} 28.08550 - -########################### -#Pair Potentials - Tersoff# -########################### - -pair_style tersoff -pair_coeff * * Si.opt.tersoff Si(D) diff --git a/examples/USER/phonon/third_order_command/silicon/in.silicon b/examples/USER/phonon/third_order_command/silicon/in.silicon deleted file mode 100755 index b8a9e214c4..0000000000 --- a/examples/USER/phonon/third_order_command/silicon/in.silicon +++ /dev/null @@ -1,84 +0,0 @@ -###############################mm -# Atom style - charge/vdw/bonded# -################################# -atom_style full - -############################################## -#Units Metal : eV - ps - angstrom - bar# -# Real : kcal/mol - fs - angstrom - atm# -############################################## -units metal - -############ -#Run number# -############ -variable run_no equal 0 # is it a restart? -variable res_no equal ${run_no}-1 # restart file number - -####################################### -#Random Seeds and Domain Decomposition# -####################################### -variable iseed0 equal 2357 -variable iseed1 equal 26488 -variable iseed2 equal 10669 -processors * * 1 - -########### -#Data File# -########### -variable inpfile string silicon_input_file.lmp -variable resfile string final_restart.${res_no} -variable ff_file string ff-silicon.lmp - -########## -#Run Type# -########## -variable minimise equal 0 #Energy Minimization - -############################### -#Molecular Dynamics Parameters# -############################### -neighbor 1 bin - -################################ -#Energy Minimization Parameters# -################################ -variable mtraj equal 1 # trajectory output frequency - all system -variable etol equal 1e-5 # % change in energy -variable ftol equal 1e-5 # max force threshold (force units) -variable maxiter equal 10000 # max # of iterations - -######################## -#3D Periodic Simulation# -######################## -boundary p p p - -############################# -#Reading the input structure# -############################# -if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}" - -############# -#Force Field# -############# -include ${ff_file} - -##################### -#Energy Minimization# -##################### -if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise" - print "Doing CG minimisation" - dump mdcd all dcd ${mtraj} min.dcd - dump_modify mdcd unwrap yes - min_style cg - min_modify line quadratic - minimize ${etol} ${ftol} ${maxiter} ${maxiter} - reset_timestep 0 - undump mdcd -label end_minimise - -################## -#Dynamical Matrix# -################## -third_order all ballistico 0.00001 file third_order binary no - diff --git a/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_216.lmp b/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_216.lmp deleted file mode 100755 index 893d75e69b..0000000000 --- a/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_216.lmp +++ /dev/null @@ -1,238 +0,0 @@ -LAMMPS description - - 216 atoms - 0 bonds - 0 angles - 0 dihedrals - 0 impropers - - 1 atom types - 0 bond types - 0 angle types - 0 dihedral types - 0 improper types - - - 0.0000000 16.293000 xlo xhi - 0.0000000 16.293000 ylo yhi - 0.0000000 16.293000 zlo zhi - - Atoms - - 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 - 2 2 1 0.0000000 0.0000000 2.7160000 2.7160000 - 3 3 1 0.0000000 2.7160000 2.7160000 0.0000000 - 4 4 1 0.0000000 2.7160000 0.0000000 2.7160000 - 5 5 1 0.0000000 4.0730000 1.3580000 4.0730000 - 6 6 1 0.0000000 1.3580000 1.3580000 1.3580000 - 7 7 1 0.0000000 1.3580000 4.0730000 4.0730000 - 8 8 1 0.0000000 4.0730000 4.0730000 1.3580000 - 9 9 1 0.0000000 0.0000000 0.0000000 5.4310000 - 10 10 1 0.0000000 0.0000000 2.7160000 8.1460000 - 11 11 1 0.0000000 2.7160000 2.7160000 5.4310000 - 12 12 1 0.0000000 2.7160000 0.0000000 8.1460000 - 13 13 1 0.0000000 4.0730000 1.3580000 9.5040000 - 14 14 1 0.0000000 1.3580000 1.3580000 6.7890000 - 15 15 1 0.0000000 1.3580000 4.0730000 9.5040000 - 16 16 1 0.0000000 4.0730000 4.0730000 6.7890000 - 17 17 1 0.0000000 0.0000000 0.0000000 10.8620000 - 18 18 1 0.0000000 0.0000000 2.7160000 13.5780000 - 19 19 1 0.0000000 2.7160000 2.7160000 10.8620000 - 20 20 1 0.0000000 2.7160000 0.0000000 13.5780000 - 21 21 1 0.0000000 4.0730000 1.3580000 14.9350000 - 22 22 1 0.0000000 1.3580000 1.3580000 12.2200000 - 23 23 1 0.0000000 1.3580000 4.0730000 14.9350000 - 24 24 1 0.0000000 4.0730000 4.0730000 12.2200000 - 25 25 1 0.0000000 0.0000000 5.4310000 0.0000000 - 26 26 1 0.0000000 0.0000000 8.1460000 2.7160000 - 27 27 1 0.0000000 2.7160000 8.1460000 0.0000000 - 28 28 1 0.0000000 2.7160000 5.4310000 2.7160000 - 29 29 1 0.0000000 4.0730000 6.7890000 4.0730000 - 30 30 1 0.0000000 1.3580000 6.7890000 1.3580000 - 31 31 1 0.0000000 1.3580000 9.5040000 4.0730000 - 32 32 1 0.0000000 4.0730000 9.5040000 1.3580000 - 33 33 1 0.0000000 0.0000000 5.4310000 5.4310000 - 34 34 1 0.0000000 0.0000000 8.1460000 8.1460000 - 35 35 1 0.0000000 2.7160000 8.1460000 5.4310000 - 36 36 1 0.0000000 2.7160000 5.4310000 8.1460000 - 37 37 1 0.0000000 4.0730000 6.7890000 9.5040000 - 38 38 1 0.0000000 1.3580000 6.7890000 6.7890000 - 39 39 1 0.0000000 1.3580000 9.5040000 9.5040000 - 40 40 1 0.0000000 4.0730000 9.5040000 6.7890000 - 41 41 1 0.0000000 0.0000000 5.4310000 10.8620000 - 42 42 1 0.0000000 0.0000000 8.1460000 13.5780000 - 43 43 1 0.0000000 2.7160000 8.1460000 10.8620000 - 44 44 1 0.0000000 2.7160000 5.4310000 13.5780000 - 45 45 1 0.0000000 4.0730000 6.7890000 14.9350000 - 46 46 1 0.0000000 1.3580000 6.7890000 12.2200000 - 47 47 1 0.0000000 1.3580000 9.5040000 14.9350000 - 48 48 1 0.0000000 4.0730000 9.5040000 12.2200000 - 49 49 1 0.0000000 0.0000000 10.8620000 0.0000000 - 50 50 1 0.0000000 0.0000000 13.5780000 2.7160000 - 51 51 1 0.0000000 2.7160000 13.5780000 0.0000000 - 52 52 1 0.0000000 2.7160000 10.8620000 2.7160000 - 53 53 1 0.0000000 4.0730000 12.2200000 4.0730000 - 54 54 1 0.0000000 1.3580000 12.2200000 1.3580000 - 55 55 1 0.0000000 1.3580000 14.9350000 4.0730000 - 56 56 1 0.0000000 4.0730000 14.9350000 1.3580000 - 57 57 1 0.0000000 0.0000000 10.8620000 5.4310000 - 58 58 1 0.0000000 0.0000000 13.5780000 8.1460000 - 59 59 1 0.0000000 2.7160000 13.5780000 5.4310000 - 60 60 1 0.0000000 2.7160000 10.8620000 8.1460000 - 61 61 1 0.0000000 4.0730000 12.2200000 9.5040000 - 62 62 1 0.0000000 1.3580000 12.2200000 6.7890000 - 63 63 1 0.0000000 1.3580000 14.9350000 9.5040000 - 64 64 1 0.0000000 4.0730000 14.9350000 6.7890000 - 65 65 1 0.0000000 0.0000000 10.8620000 10.8620000 - 66 66 1 0.0000000 0.0000000 13.5780000 13.5780000 - 67 67 1 0.0000000 2.7160000 13.5780000 10.8620000 - 68 68 1 0.0000000 2.7160000 10.8620000 13.5780000 - 69 69 1 0.0000000 4.0730000 12.2200000 14.9350000 - 70 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a/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_512.lmp +++ /dev/null @@ -1,534 +0,0 @@ -LAMMPS description - - 512 atoms - 0 bonds - 0 angles - 0 dihedrals - 0 impropers - - 1 atom types - 0 bond types - 0 angle types - 0 dihedral types - 0 improper types - - - 0.0000000 21.724000 xlo xhi - 0.0000000 21.724000 ylo yhi - 0.0000000 21.724000 zlo zhi - - Atoms - - 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 - 2 2 1 0.0000000 0.0000000 2.7150000 2.7150000 - 3 3 1 0.0000000 2.7150000 2.7150000 0.0000000 - 4 4 1 0.0000000 2.7150000 0.0000000 2.7150000 - 5 5 1 0.0000000 4.0730000 1.3580000 4.0730000 - 6 6 1 0.0000000 1.3580000 1.3580000 1.3580000 - 7 7 1 0.0000000 1.3580000 4.0730000 4.0730000 - 8 8 1 0.0000000 4.0730000 4.0730000 1.3580000 - 9 9 1 0.0000000 0.0000000 0.0000000 5.4310000 - 10 10 1 0.0000000 0.0000000 2.7150000 8.1460000 - 11 11 1 0.0000000 2.7150000 2.7150000 5.4310000 - 12 12 1 0.0000000 2.7150000 0.0000000 8.1460000 - 13 13 1 0.0000000 4.0730000 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17.6510000 14.9350000 - 502 502 1 0.0000000 17.6510000 17.6510000 12.2200000 - 503 503 1 0.0000000 17.6510000 20.3660000 14.9350000 - 504 504 1 0.0000000 20.3660000 20.3660000 12.2200000 - 505 505 1 0.0000000 16.2930000 16.2930000 16.2930000 - 506 506 1 0.0000000 16.2930000 19.0080000 19.0080000 - 507 507 1 0.0000000 19.0080000 19.0080000 16.2930000 - 508 508 1 0.0000000 19.0080000 16.2930000 19.0080000 - 509 509 1 0.0000000 20.3660000 17.6510000 20.3660000 - 510 510 1 0.0000000 17.6510000 17.6510000 17.6510000 - 511 511 1 0.0000000 17.6510000 20.3660000 20.3660000 - 512 512 1 0.0000000 20.3660000 20.3660000 17.6510000 - diff --git a/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_8.lmp b/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_8.lmp deleted file mode 100755 index 5066049895..0000000000 --- a/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_8.lmp +++ /dev/null @@ -1,29 +0,0 @@ -LAMMPS description - - 8 atoms - 0 bonds - 0 angles - 0 dihedrals - 0 impropers - - 1 atom types - 0 bond types - 0 angle types - 0 dihedral types - 0 improper types - - - 0.0000000 5.4310000 xlo xhi - 0.0000000 5.4310000 ylo yhi - 0.0000000 5.4310000 zlo zhi - - Atoms - - 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 - 2 2 1 0.0000000 1.3577500 1.3577500 1.3572000 - 3 3 1 0.0000000 2.7155000 2.7155000 0.0000000 - 4 4 1 0.0000000 4.0732500 4.0732500 1.3572000 - 5 5 1 0.0000000 2.7155000 0.0000000 2.7144000 - 6 6 1 0.0000000 4.0732500 1.3577500 4.0732500 - 7 7 1 0.0000000 0.0000000 2.7155000 2.7155000 - 8 8 1 0.0000000 1.3577500 4.0732500 4.0732500 diff --git a/examples/USER/phonon/third_order_command/silicon/results/out.silicon b/examples/USER/phonon/third_order_command/silicon/results/out.silicon deleted file mode 100755 index 0729dc549c..0000000000 --- a/examples/USER/phonon/third_order_command/silicon/results/out.silicon +++ /dev/null @@ -1,58 +0,0 @@ -LAMMPS (16 Jul 2018) -Reading data file ... - orthogonal box = (0 0 0) to (5.431 5.431 5.431) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 8 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4 - ghost atom cutoff = 4 - binsize = 2, bins = 3 3 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff, perpetual - attributes: full, newton on - pair build: full/bin - stencil: full/bin/3d - bin: standard -Calculating Anharmonic Dynamical Matrix... -Third Order calculation took 0.043923 seconds -Finished Calculating Third Order Tensor -Loop time of 1.22619e+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 | 0.013707 | 0.016582 | 0.019588 | 2.2 | 0.00 -Bond | 8.1341e-05 | 8.7207e-05 | 9.3228e-05 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019285 | 0.022435 | 0.025684 | 2.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.226e+06 | | |100.00 - -Nlocal: 2 ave 2 max 2 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 56 ave 56 max 56 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: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 128 -Ave neighs/atom = 16 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/USER/phonon/third_order_command/silicon/results/third_order b/examples/USER/phonon/third_order_command/silicon/results/third_order deleted file mode 100755 index 276896aa1f..0000000000 --- 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2.31378916 3.62065156 -8 3 8 3 3 -67026.84060944 67028.80090304 -74118.52940176 -8 3 8 3 4 1.44611823 -3.64207553 3.06362824 -8 3 8 3 5 -66906.88778066 -66906.98418854 74137.23253080 -8 3 8 3 6 1.30686240 1.67106995 3.85631527 -8 3 8 3 7 67020.44555329 67018.21746002 74090.72108389 -8 3 8 3 8 -113.37566885 -113.37566885 -1.74605386 diff --git a/examples/USER/phonon/third_order_command/silicon/silicon_input_file.lmp b/examples/USER/phonon/third_order_command/silicon/silicon_input_file.lmp deleted file mode 100755 index 5066049895..0000000000 --- a/examples/USER/phonon/third_order_command/silicon/silicon_input_file.lmp +++ /dev/null @@ -1,29 +0,0 @@ -LAMMPS description - - 8 atoms - 0 bonds - 0 angles - 0 dihedrals - 0 impropers - - 1 atom types - 0 bond types - 0 angle types - 0 dihedral types - 0 improper types - - - 0.0000000 5.4310000 xlo xhi - 0.0000000 5.4310000 ylo yhi - 0.0000000 5.4310000 zlo zhi - - Atoms - - 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 - 2 2 1 0.0000000 1.3577500 1.3577500 1.3572000 - 3 3 1 0.0000000 2.7155000 2.7155000 0.0000000 - 4 4 1 0.0000000 4.0732500 4.0732500 1.3572000 - 5 5 1 0.0000000 2.7155000 0.0000000 2.7144000 - 6 6 1 0.0000000 4.0732500 1.3577500 4.0732500 - 7 7 1 0.0000000 0.0000000 2.7155000 2.7155000 - 8 8 1 0.0000000 1.3577500 4.0732500 4.0732500 diff --git a/src/USER-PHONON/README b/src/USER-PHONON/README index b1ffcb9b09..697f4ca086 100644 --- a/src/USER-PHONON/README +++ b/src/USER-PHONON/README @@ -3,12 +3,11 @@ matrices from finite temperature MD simulations, which can then be used to compute phonon dispersion relations, directly from molecular dynamics simulations. -It also contains two commands to compute the dynamical matrix and -the corresponding third order matrix at pre-optimized positions -through finite differences. +It also contains a command to compute the dynamical matrix at +pre-optimized positions through finite differences. See the doc page for the fix phonon command or the dynamical_matrix -third_order commands for detailed usage instructions. +command for detailed usage instructions. Use of this package requires building LAMMPS with FFT suppport, as described in doc/Section_start.html. @@ -30,5 +29,5 @@ The person who created fix phonon is Ling-Ti Kong (konglt at sjtu.edu.cn) at Shanghai Jiao Tong University. Contact him directly if you have questions. -The person who created dynamical_matrix and third_order is -Charlie Sievers at UC Davis. +The person who created the dynamical_matrix command is Charlie Sievers +at UC Davis. Contact him directly if you have questions about his code. diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp deleted file mode 100644 index f7d72687c6..0000000000 --- a/src/USER-PHONON/third_order.cpp +++ /dev/null @@ -1,560 +0,0 @@ -// -// Created by charlie sievers on 7/5/18. -// - - -#include -#include -#include "third_order.h" -#include "atom.h" -#include "complex" -#include "domain.h" -#include "comm.h" -#include "group.h" -#include "force.h" -#include "math_extra.h" -#include "memory.h" -#include "bond.h" -#include "angle.h" -#include "dihedral.h" -#include "improper.h" -#include "kspace.h" -#include "update.h" -#include "neighbor.h" -#include "pair.h" -#include "timer.h" -#include "finish.h" -#include - - -using namespace LAMMPS_NS; -enum{REGULAR,BALLISTICO}; - -/* ---------------------------------------------------------------------- */ - -ThirdOrder::ThirdOrder(LAMMPS *lmp) : Pointers(lmp), fp(NULL) -{ - external_force_clear = 1; -} - -/* ---------------------------------------------------------------------- */ - -ThirdOrder::~ThirdOrder() -{ - if (fp && me == 0) fclose(fp); - memory->destroy(groupmap); - fp = NULL; -} - -/* ---------------------------------------------------------------------- - setup without output or one-time post-init setup - flag = 0 = just force calculation - flag = 1 = reneighbor and force calculation -------------------------------------------------------------------------- */ - -void ThirdOrder::setup() -{ - // setup domain, communication and neighboring - // acquire ghosts - // build neighbor lists - if (triclinic) domain->x2lamda(atom->nlocal); - domain->pbc(); - domain->reset_box(); - comm->setup(); - if (neighbor->style) neighbor->setup_bins(); - comm->exchange(); - comm->borders(); - if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); - domain->image_check(); - domain->box_too_small_check(); - neighbor->build(1); - neighbor->ncalls = 0; - neighbor->every = 3; // build every this many steps - neighbor->delay = 1; - neighbor->ago = 0; - neighbor->ndanger = 0; - - // compute all forces - - external_force_clear = 0; - eflag=0; - vflag=0; - update_force(); - - if (gcount == atom->natoms) - for (bigint i=0; inatoms; i++) - groupmap[i] = i; - else - create_groupmap(); -} - -/* ---------------------------------------------------------------------- */ - -void ThirdOrder::command(int narg, char **arg) -{ - MPI_Comm_rank(world,&me); - - if (domain->box_exist == 0) - error->all(FLERR,"Third_order command before simulation box is defined"); - if (narg < 2) error->all(FLERR,"Illegal third_oreder command"); - - lmp->init(); - - // orthogonal vs triclinic simulation box - - triclinic = domain->triclinic; - - if (force->pair && force->pair->compute_flag) pair_compute_flag = 1; - else pair_compute_flag = 0; - if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1; - else kspace_compute_flag = 0; - - // group and style - - igroup = group->find(arg[0]); - if (igroup == -1) error->all(FLERR,"Could not find third_order group ID"); - groupbit = group->bitmask[igroup]; - gcount = group->count(igroup); - dynlen = (gcount)*3; - memory->create(groupmap,atom->natoms,"total_group_map:totalgm"); - update->setupflag = 1; - - int style = -1; - if (strcmp(arg[1],"regular") == 0) style = REGULAR; - else if (strcmp(arg[1],"ballistico") == 0) style = BALLISTICO; - else error->all(FLERR,"Illegal Dynamical Matrix command"); - - // set option defaults - - binaryflag = 0; - scaleflag = 0; - compressed = 0; - file_flag = 0; - file_opened = 0; - conversion = 1; - - // read options from end of input line - if (style == REGULAR) options(narg-3,&arg[3]); //COME BACK - else if (style == BALLISTICO) options(narg-3,&arg[3]); //COME BACK - else if (comm->me == 0 && screen) fprintf(screen,"Illegal Dynamical Matrix command\n"); - del = force->numeric(FLERR, arg[2]); - - // move atoms by 3-vector or specified variable(s) - - if (style == REGULAR) { - setup(); - timer->init(); - timer->barrier_start(); - calculateMatrix(); - timer->barrier_stop(); - } - - if (style == BALLISTICO) { - setup(); - convert_units(update->unit_style); - conversion = conv_energy/conv_distance/conv_distance; - timer->init(); - timer->barrier_start(); - calculateMatrix(); - timer->barrier_stop(); - } - - Finish finish(lmp); - finish.end(1); -} - -/* ---------------------------------------------------------------------- - parse optional parameters -------------------------------------------------------------------------- */ - -void ThirdOrder::options(int narg, char **arg) -{ - if (narg < 0) error->all(FLERR,"Illegal dynamical_matrix command"); - int iarg = 0; - const char *filename = "third_order.txt"; - - while (iarg < narg) { - if (strcmp(arg[iarg],"file") == 0) { - if (iarg+2 > narg) error->all(FLERR, "Illegal dynamical_matrix command"); - filename = arg[iarg + 1]; - file_flag = 1; - iarg += 2; - } - else if (strcmp(arg[iarg],"binary") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal dynamical_matrix command"); - if (strcmp(arg[iarg+1],"gzip") == 0) { - compressed = 1; - } - else if (strcmp(arg[iarg+1],"yes") == 0) { - binaryflag = 1; - } - iarg += 2; - } else error->all(FLERR,"Illegal dynamical_matrix command"); - } - if (file_flag == 1 && me == 0) { - openfile(filename); - } -} - -/* ---------------------------------------------------------------------- - generic opening of a file - ASCII or binary or gzipped - some derived classes override this function -------------------------------------------------------------------------- */ - -void ThirdOrder::openfile(const char* filename) -{ - // if file already opened, return - if (file_opened) return; - - if (compressed) { -#ifdef LAMMPS_GZIP - char gzip[128]; - sprintf(gzip,"gzip -6 > %s",filename); -#ifdef _WIN32 - fp = _popen(gzip,"wb"); -#else - fp = popen(gzip,"w"); -#endif -#else - error->one(FLERR,"Cannot open gzipped file"); -#endif - } else if (binaryflag) { - fp = fopen(filename,"wb"); - } else { - fp = fopen(filename,"w"); - } - - if (fp == NULL) error->one(FLERR,"Cannot open dump file"); - - file_opened = 1; -} - -/* ---------------------------------------------------------------------- - create dynamical matrix -------------------------------------------------------------------------- */ - -void ThirdOrder::calculateMatrix() -{ - int local_idx; // local index - int local_jdx; // second local index - int local_kdx; // third local index - int nlocal = atom->nlocal; - int natoms = atom->natoms; - int *gm = groupmap; - double **f = atom->f; - - double *dynmat = new double[3*dynlen]; - double *fdynmat = new double[3*dynlen]; - memset(&dynmat[0],0,dynlen*sizeof(double)); - memset(&fdynmat[0],0,dynlen*sizeof(double)); - - if (comm->me == 0 && screen) fprintf(screen,"Calculating Anharmonic Dynamical Matrix...\n"); - - update->nsteps = 0; - for (bigint i=1; i<=natoms; i++){ - local_idx = atom->map(i); - for (bigint alpha=0; alpha<3; alpha++){ - for (bigint j=1; j<=natoms; j++){ - local_jdx = atom->map(j); - for (int beta=0; beta<3; beta++){ - displace_atom(local_idx, alpha, 1); - displace_atom(local_jdx, beta, 1); - update_force(); - for (bigint k=1; k<=natoms; k++){ - local_kdx = atom->map(k); - for (int gamma=0; gamma<3; gamma++){ - if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0 - && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0 - && local_kdx < nlocal) { - dynmat[gm[k-1]*3+gamma] += f[local_kdx][gamma]; - } - } - } - displace_atom(local_jdx, beta, -2); - update_force(); - for (bigint k=1; k<=natoms; k++){ - local_kdx = atom->map(k); - for (int gamma=0; gamma<3; gamma++){ - if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0 - && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0 - && local_kdx < nlocal) { - dynmat[gm[k-1]*3+gamma] -= f[local_kdx][gamma]; - } - } - } - displace_atom(local_jdx, beta, 1); - displace_atom(local_idx,alpha,-2); - displace_atom(local_jdx, beta, 1); - update_force(); - for (bigint k=1; k<=natoms; k++){ - local_kdx = atom->map(k); - for (int gamma=0; gamma<3; gamma++){ - if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0 - && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0 - && local_kdx < nlocal) { - dynmat[gm[k-1]*3+gamma] -= f[local_kdx][gamma]; - } - } - } - displace_atom(local_jdx, beta, -2); - update_force(); - for (bigint k=1; k<=natoms; k++){ - local_kdx = atom->map(k); - for (int gamma=0; gamma<3; gamma++){ - if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0 - && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0 - && local_kdx < nlocal) { - dynmat[gm[k-1]*3+gamma] += f[local_kdx][gamma]; - dynmat[gm[k-1]*3+gamma] /= -(4 * del * del); - } - } - } - displace_atom(local_jdx, beta, 1); - displace_atom(local_idx, alpha, 1); - MPI_Reduce(dynmat,fdynmat,3*dynlen,MPI_DOUBLE,MPI_SUM,0,world); - if (me == 0){ - writeMatrix(fdynmat, gm[i-1], alpha, gm[j-1], beta); - } - memset(&dynmat[0],0,dynlen*sizeof(double)); - } - } - } - } - - delete [] dynmat; - delete [] fdynmat; - - if (screen && me ==0 ) fprintf(screen,"Finished Calculating Third Order Tensor\n"); - -} - -/* ---------------------------------------------------------------------- - write dynamical matrix -------------------------------------------------------------------------- */ - -void ThirdOrder::writeMatrix(double *dynmat, int i, int a, int j, int b) -{ - if (me != 0) - return; - - if (!binaryflag && fp) { - clearerr(fp); - for (int k = 0; k < gcount; k++){ - if (dynmat[k*3] > 1.0e-16 - && dynmat[k*3+1] > 1.0e-16 - && dynmat[k*3+2] > 1.0e-16) - fprintf(fp, - "%d %d %d %d %d %7.8f %7.8f %7.8f\n", - i+1, a + 1, j+1, b + 1, groupmap[k]+1, - dynmat[k*3] * conversion, - dynmat[k*3+1] * conversion, - dynmat[k*3+2] * conversion); - } - } - else if (binaryflag && fp){ - clearerr(fp); - fwrite(&dynmat[0], sizeof(double), dynlen, fp); - } - if (ferror(fp)) error->one(FLERR,"Error writing to file"); - -} - -/* ---------------------------------------------------------------------- - Displace atoms - ---------------------------------------------------------------------- */ - -void ThirdOrder::displace_atom(int local_idx, int direction, int magnitude) -{ - if (local_idx < 0) return; - - double **x = atom->x; - int *sametag = atom->sametag; - int j = local_idx; - - x[local_idx][direction] += del*magnitude; - - while (sametag[j] >= 0){ - j = sametag[j]; - x[j][direction] += del*magnitude; - } -} - -/* ---------------------------------------------------------------------- - evaluate potential energy and forces - may migrate atoms due to reneighboring - return new energy, which should include nextra_global dof - return negative gradient stored in atom->f - return negative gradient for nextra_global dof in fextra -------------------------------------------------------------------------- */ - -void ThirdOrder::update_force() -{ - force_clear(); - - timer->stamp(); - - if (pair_compute_flag) { - force->pair->compute(eflag,vflag); - timer->stamp(Timer::PAIR); - } - - if (atom->molecular) { - if (force->bond) force->bond->compute(eflag,vflag); - if (force->angle) force->angle->compute(eflag,vflag); - if (force->dihedral) force->dihedral->compute(eflag,vflag); - if (force->improper) force->improper->compute(eflag,vflag); - timer->stamp(Timer::BOND); - } - - if (kspace_compute_flag) { - force->kspace->compute(eflag,vflag); - timer->stamp(Timer::KSPACE); - } - - if (force->newton) { - comm->reverse_comm(); - timer->stamp(Timer::COMM); - } - ++ update->nsteps; -} - -/* ---------------------------------------------------------------------- - clear force on own & ghost atoms - clear other arrays as needed -------------------------------------------------------------------------- */ - -void ThirdOrder::force_clear() -{ - if (external_force_clear) return; - - // clear global force array - // if either newton flag is set, also include ghosts - - size_t nbytes = sizeof(double) * atom->nlocal; - if (force->newton) nbytes += sizeof(double) * atom->nghost; - - if (nbytes) { - memset(&atom->f[0][0],0,3*nbytes); - } -} - -/* ---------------------------------------------------------------------- */ - -void ThirdOrder::convert_units(const char *style) -{ - // physical constants from: - // http://physics.nist.gov/cuu/Constants/Table/allascii.txt - // using thermochemical calorie = 4.184 J - - if (strcmp(style,"lj") == 0) { - error->all(FLERR,"Conversion Not Set"); - //conversion = 1; // lj -> 10 J/mol - - } else if (strcmp(style,"real") == 0) { - conv_energy = 418.4; // kcal/mol -> 10 J/mol - conv_mass = 1; // g/mol -> g/mol - conv_distance = 1; // angstrom -> angstrom - - } else if (strcmp(style,"metal") == 0) { - conv_energy = 9648.5; // eV -> 10 J/mol - conv_mass = 1; // g/mol -> g/mol - conv_distance = 1; // angstrom -> angstrom - - } else if (strcmp(style,"si") == 0) { - if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float"); - conv_energy = 6.022E22; // J -> 10 J/mol - conv_mass = 6.022E26; // kg -> g/mol - conv_distance = 1E-10; // meter -> angstrom - - } else if (strcmp(style,"cgs") == 0) { - if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float"); - conv_energy = 6.022E12; // Erg -> 10 J/mol - conv_mass = 6.022E23; // g -> g/mol - conv_distance = 1E-7; // centimeter -> angstrom - - } else if (strcmp(style,"electron") == 0) { - conv_energy = 262550; // Hartree -> 10 J/mol - conv_mass = 1; // amu -> g/mol - conv_distance = 0.529177249; // bohr -> angstrom - - } else if (strcmp(style,"micro") == 0) { - if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion"); - conv_energy = 6.022E10; // picogram-micrometer^2/microsecond^2 -> 10 J/mol - conv_mass = 6.022E11; // pg -> g/mol - conv_distance = 1E-4; // micrometer -> angstrom - - } else if (strcmp(style,"nano") == 0) { - if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion"); - conv_energy = 6.022E4; // attogram-nanometer^2/nanosecond^2 -> 10 J/mol - conv_mass = 6.022E5; // ag -> g/mol - conv_distance = 0.1; // angstrom -> angstrom - - } else error->all(FLERR,"Units Type Conversion Not Found"); - -} - -/* ---------------------------------------------------------------------- */ - -void ThirdOrder::create_groupmap() -{ - //Create a group map which maps atom order onto group - - int local_idx; // local index - int gid = 0; //group index - int nlocal = atom->nlocal; - int *mask = atom->mask; - bigint natoms = atom->natoms; - int *recv = new int[comm->nprocs]; - int *displs = new int[comm->nprocs]; - int *temp_groupmap = new int[natoms]; - - //find number of local atoms in the group (final_gid) - for (bigint i=1; i<=natoms; i++){ - local_idx = atom->map(i); - if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit) - gid += 1; // gid at the end of loop is final_Gid - } - //create an array of length final_gid - int *sub_groupmap = new int[gid]; - - gid = 0; - //create a map between global atom id and group atom id for each proc - for (bigint i=1; i<=natoms; i++){ - local_idx = atom->map(i); - if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit){ - sub_groupmap[gid] = i; - gid += 1; - } - } - - //populate arrays for Allgatherv - for (int i=0; inprocs; i++){ - recv[i] = 0; - } - recv[comm->me] = gid; - MPI_Allreduce(recv,displs,4,MPI_INT,MPI_SUM,world); - for (int i=0; inprocs; i++){ - recv[i]=displs[i]; - if (i>0) displs[i] = displs[i-1]+recv[i-1]; - else displs[i] = 0; - } - - //combine subgroup maps into total temporary groupmap - MPI_Allgatherv(sub_groupmap,gid,MPI_INT,temp_groupmap,recv,displs,MPI_INT,world); - std::sort(temp_groupmap,temp_groupmap+gcount); - - //populate member groupmap based on temp groupmap - for (bigint i=0; icompute is skipped - int kspace_compute_flag; // 0 if kspace->compute is skipped - - int nvec; // local atomic dof = length of xvec - - void update_force(); - void force_clear(); - virtual void openfile(const char* filename); - - - private: - void options(int, char **); - void create_groupmap(); - void calculateMatrix(); - void convert_units(const char *style); - void displace_atom(int local_idx, int direction, int magnitude); - void writeMatrix(double *, int, int, int, int); - - double conversion; - double conv_energy; - double conv_distance; - double conv_mass; - double del; - int igroup,groupbit; - bigint dynlen; - int scaleflag; - int me; - int gcount; // number of atoms in group - int *groupmap; - - int compressed; // 1 if dump file is written compressed, 0 no - int binaryflag; // 1 if dump file is written binary, 0 no - int file_opened; // 1 if openfile method has been called, 0 no - int file_flag; // 1 custom file name, 0 dynmat.dat - - FILE *fp; - }; -} - - -#endif //LMP_THIRD_ORDER_H -#endif -