From adebe90315bfdf6190848b0cba3d55365e3f90a4 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Fri, 1 Feb 2019 21:55:29 -0800 Subject: [PATCH] Optimized Dynamical Matrix --- .../phonon/dynamical_matrix_command/Manual.md | 48 + .../phonon/dynamical_matrix_command/README.md | 21 + .../dynamical_matrix_command/Si.opt.tersoff | 66 + .../dynamical_matrix_command/ff-silicon.lmp | 19 + .../dynamical_matrix_command/in.silicon | 89 + .../lmp_bank/amorphous_silicon.lmp | 534 ++ .../lmp_bank/silicon_216.lmp | 238 + .../lmp_bank/silicon_512.lmp | 534 ++ .../lmp_bank/silicon_8.lmp | 29 + .../results/dynmat.dat | 192 + .../results/out.silicon | 58 + .../silicon_input_file.lmp | 29 + .../USER/phonon/third_order_command/Manual.md | 48 + .../USER/phonon/third_order_command/README.md | 25 + .../phonon/third_order_command/Si.opt.tersoff | 66 + .../phonon/third_order_command/combine.sh | 17 + .../phonon/third_order_command/ff-silicon.lmp | 19 + .../phonon/third_order_command/in.silicon | 84 + .../lmp_bank/silicon_216.lmp | 238 + .../lmp_bank/silicon_512.lmp | 534 ++ .../lmp_bank/silicon_8.lmp | 29 + .../third_order_command/results/out.silicon | 58 + .../third_order_command/results/third_order | 4608 +++++++++++++++++ .../silicon_input_file.lmp | 29 + src/USER-PHONON/dynamical_matrix.cpp | 58 +- 25 files changed, 7642 insertions(+), 28 deletions(-) create mode 100755 examples/USER/phonon/dynamical_matrix_command/Manual.md create mode 100755 examples/USER/phonon/dynamical_matrix_command/README.md create mode 100755 examples/USER/phonon/dynamical_matrix_command/Si.opt.tersoff create mode 100755 examples/USER/phonon/dynamical_matrix_command/ff-silicon.lmp create mode 100755 examples/USER/phonon/dynamical_matrix_command/in.silicon create mode 100755 examples/USER/phonon/dynamical_matrix_command/lmp_bank/amorphous_silicon.lmp create mode 100755 examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_216.lmp create mode 100755 examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_512.lmp create mode 100755 examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_8.lmp create mode 100755 examples/USER/phonon/dynamical_matrix_command/results/dynmat.dat create mode 100755 examples/USER/phonon/dynamical_matrix_command/results/out.silicon create mode 100755 examples/USER/phonon/dynamical_matrix_command/silicon_input_file.lmp create mode 100755 examples/USER/phonon/third_order_command/Manual.md create mode 100755 examples/USER/phonon/third_order_command/README.md create mode 100755 examples/USER/phonon/third_order_command/Si.opt.tersoff create mode 100755 examples/USER/phonon/third_order_command/combine.sh create mode 100755 examples/USER/phonon/third_order_command/ff-silicon.lmp create mode 100755 examples/USER/phonon/third_order_command/in.silicon create mode 100755 examples/USER/phonon/third_order_command/lmp_bank/silicon_216.lmp create mode 100755 examples/USER/phonon/third_order_command/lmp_bank/silicon_512.lmp create mode 100755 examples/USER/phonon/third_order_command/lmp_bank/silicon_8.lmp create mode 100755 examples/USER/phonon/third_order_command/results/out.silicon create mode 100755 examples/USER/phonon/third_order_command/results/third_order create mode 100755 examples/USER/phonon/third_order_command/silicon_input_file.lmp diff --git a/examples/USER/phonon/dynamical_matrix_command/Manual.md b/examples/USER/phonon/dynamical_matrix_command/Manual.md new file mode 100755 index 0000000000..c361f80325 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Manual.md @@ -0,0 +1,48 @@ +# dynamical_matrix command + +## Syntax + +``` +dynamical_matrix group-ID style args keyword value ... +``` + +* group-ID = ID of group of atoms to displace +* style = *regular* or *eskm* +``` +*regular* args = gamma + gamma = finite difference displacement length +*eskm* 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 = *yes* or *no* or *gzip* +``` + +## Examples + +``` +dynamical_matrix 1 regular 0.000001 +dynamical_matrix 1 eskm 0.000001 +dynamical_matrix 3 regular 0.00004 file dynmat.dat +dynamical_matrix 5 eskm 0.00000001 file dynamical.dat binary yes +``` + +## Description + +Calculate the dynamical matrix of the selected group. + +## Restrictions + +None + +## Related commands + +None + +## Default + +The option defaults are file = "dynmat.dyn", binary = no diff --git a/examples/USER/phonon/dynamical_matrix_command/README.md b/examples/USER/phonon/dynamical_matrix_command/README.md new file mode 100755 index 0000000000..8981c1e63a --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/README.md @@ -0,0 +1,21 @@ +# LAMMPS LATTICE DYNAMICS COMMANDS + +## DYNAMICAL MATRIX CALCULATOR + +This directory contains the ingredients to calculate a dynamical matrix. + +Example: +``` +NP=4 #number of processors +mpirun -np $NP lmp_mpi < in.silicon > out.silicon +``` + +To test out a different silicon example: +``` +LMP_FILE=amorphous_silicon.lmp +cp lmp_bank/$LMP_FILE ./silicon_input_file.lmp +NP=4 #number of processors +mpirun -np $NP lmp_mpi < in.silicon > out.silicon +``` + +## Requires: MANYBODY and MOLECULE packages diff --git a/examples/USER/phonon/dynamical_matrix_command/Si.opt.tersoff b/examples/USER/phonon/dynamical_matrix_command/Si.opt.tersoff new file mode 100755 index 0000000000..3bc19f0581 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Si.opt.tersoff @@ -0,0 +1,66 @@ +# 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/dynamical_matrix_command/ff-silicon.lmp b/examples/USER/phonon/dynamical_matrix_command/ff-silicon.lmp new file mode 100755 index 0000000000..f3b895f168 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/ff-silicon.lmp @@ -0,0 +1,19 @@ +############################# +#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/dynamical_matrix_command/in.silicon b/examples/USER/phonon/dynamical_matrix_command/in.silicon new file mode 100755 index 0000000000..cda0ee8c58 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/in.silicon @@ -0,0 +1,89 @@ +###############################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 ${run_no}-1 # restart file number + +####################################### +#Random Seeds and Domain Decomposition# +####################################### +variable iseed0 equal 2357 +variable iseed1 equal 26488 +variable iseed2 equal 10669 +processors * * * + +########### +#Data File# +########### +variable inpfile string silicon_input_file.lmp +variable resfile string final_restart.${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 ${ff_file} + +###################### +#Thermodynamic Output# +###################### +variable str_basic string 'step time pe temp press' + +##################### +#Energy Minimization# +##################### +if "${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# +################## +dynamical_matrix all eskm 0.000001 file dynmat.dat binary no + diff --git a/examples/USER/phonon/dynamical_matrix_command/lmp_bank/amorphous_silicon.lmp b/examples/USER/phonon/dynamical_matrix_command/lmp_bank/amorphous_silicon.lmp new file mode 100755 index 0000000000..036ece0279 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/lmp_bank/amorphous_silicon.lmp @@ -0,0 +1,534 @@ +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 21.848000 xlo xhi + 0.0000000 21.848000 ylo yhi + 0.0000000 21.848000 zlo zhi + + Atoms + + 1 1 1 0.0000000 6.2030000 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diff --git a/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_8.lmp b/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_8.lmp new file mode 100755 index 0000000000..5066049895 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_8.lmp @@ -0,0 +1,29 @@ +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/dynamical_matrix_command/results/dynmat.dat b/examples/USER/phonon/dynamical_matrix_command/results/dynmat.dat new file mode 100755 index 0000000000..676f897416 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/results/dynmat.dat @@ -0,0 +1,192 @@ +5409.83472486 3.05075234 0.00000214 +-1277.48270695 -863.24917964 -862.95613831 +-193.14095266 0.11071645 0.00000015 +-1277.48270619 -863.24917934 862.95613793 +-193.17613831 0.34066975 -0.00000031 +-1276.01088244 861.54715125 -861.62537402 +83.46959051 -0.09801326 0.00000000 +-1276.01088167 861.54715064 861.62537387 +3.05073556 5409.83419867 0.00000137 +-863.13224993 -1277.34160622 -862.92133430 +0.12865796 -193.14095472 -0.00000023 +-863.13224825 -1277.34160485 862.92133392 +-0.23661028 83.46934214 -0.00000046 +861.66402909 -1276.15172701 861.66024333 +-0.00634065 -193.17585981 -0.00000015 +861.66402909 -1276.15172686 -861.66024394 +0.00000031 0.00000031 5410.11037330 +-862.89766079 -862.97973912 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-2.81780615 5404.30474272 +861.58531232 861.58531248 -1275.71087663 +0.12013467 0.12013460 83.09915619 +83.46958166 -0.00634218 -0.00000023 +-1274.64157002 859.96383191 860.25587098 +-193.17585332 -0.09802844 0.00000023 +-1274.64157155 859.96383290 -860.25587243 +-193.21062064 -0.11939070 -0.00000008 +-1276.19189573 -861.66398638 861.58531118 +5404.58377546 3.62403097 0.00000015 +-1276.19189558 -861.66398615 -861.58531103 +-0.09802859 -193.17585355 -0.00000015 +859.96383206 -1274.64156979 -860.25587113 +-0.00634187 83.46958204 -0.00000008 +859.96383282 -1274.64157132 860.25587212 +-0.11939055 -193.21062041 0.00000000 +-861.66398576 -1276.19189528 861.58531087 +3.62402982 5404.58377698 -0.00000076 +-861.66398927 -1276.19189772 -861.58531331 +0.00000000 0.00000000 -193.17573654 +860.17327676 -860.17327637 -1274.81551212 +0.00000031 0.00000023 -193.17573676 +-860.17327615 860.17327645 -1274.81551258 +0.00000000 0.00000015 83.09907327 +861.74281299 861.74281299 -1275.71086763 +-0.00000046 -0.00000015 5404.30514861 +-861.74281406 -861.74281421 -1275.71086938 +-1276.01088968 861.66402284 861.60900330 +83.46947136 0.16714109 -0.06108436 +-1276.15175722 861.54714957 -861.52691391 +-193.17596141 -0.16730510 -0.02099527 +-1273.31334666 -858.38273281 858.80488124 +-193.21058304 -0.11920641 0.12012636 +-1276.19187285 -861.66400087 -861.74280773 +5404.58493638 -3.04507565 2.81778602 +861.54715133 -1276.15175913 -861.52691490 +-0.16730502 -193.17596118 -0.02099497 +861.66402314 -1276.01088976 861.60900383 +0.16714125 83.46947151 -0.06108497 +-858.38273296 -1273.31334681 858.80488139 +-0.11920686 -193.21058311 0.12012605 +-861.66400079 -1276.19187255 -861.74280811 +-3.04506703 5404.58493432 2.81779319 +861.62536952 -861.66025637 -1276.08157175 +-0.06099938 0.02106080 -193.17561235 +-861.66025645 861.62536929 -1276.08157213 +0.02106049 -0.06099862 -193.17561189 +858.96245049 858.96245041 -1273.17866553 +-0.12013444 -0.12013475 83.09915550 +-861.58531232 -861.58531217 -1275.71087655 +2.81780737 2.81780753 5404.30474547 diff --git a/examples/USER/phonon/dynamical_matrix_command/results/out.silicon b/examples/USER/phonon/dynamical_matrix_command/results/out.silicon new file mode 100755 index 0000000000..9920ddac51 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/results/out.silicon @@ -0,0 +1,58 @@ +LAMMPS (16 Jul 2018) +Reading data file ... + orthogonal box = (0 0 0) to (5.431 5.431 5.431) + 1 by 2 by 2 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 Dynamical Matrix... +Dynamical Matrix calculation took 0.001183 seconds +Finished Calculating Dynamical Matrix +Loop time of 1.22396e+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 | 0.00016781 | 0.00041345 | 0.00051464 | 0.0 | 0.00 +Bond | 1.9255e-06 | 2.1775e-06 | 2.4787e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00056143 | 0.00066602 | 0.00090865 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.224e+06 | | |100.00 + +Nlocal: 2 ave 3 max 1 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 56 ave 57 max 55 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 32 ave 48 max 16 min +Histogram: 1 0 0 0 0 2 0 0 0 1 + +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/dynamical_matrix_command/silicon_input_file.lmp b/examples/USER/phonon/dynamical_matrix_command/silicon_input_file.lmp new file mode 100755 index 0000000000..5066049895 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/silicon_input_file.lmp @@ -0,0 +1,29 @@ +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/Manual.md b/examples/USER/phonon/third_order_command/Manual.md new file mode 100755 index 0000000000..49340cb54d --- /dev/null +++ b/examples/USER/phonon/third_order_command/Manual.md @@ -0,0 +1,48 @@ +# 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/README.md b/examples/USER/phonon/third_order_command/README.md new file mode 100755 index 0000000000..a9604e4575 --- /dev/null +++ b/examples/USER/phonon/third_order_command/README.md @@ -0,0 +1,25 @@ +# 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 $NP lmp_mpi < in.silicon > out.silicon +combine.sh third_order +``` + +To test out a different silicon example: +``` +$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.silicon > out.silicon +bash combine.sh $THIRD_ORDER +``` + +## Requires: MANYBODY and MOLECULE packages diff --git a/examples/USER/phonon/third_order_command/Si.opt.tersoff b/examples/USER/phonon/third_order_command/Si.opt.tersoff new file mode 100755 index 0000000000..3bc19f0581 --- /dev/null +++ b/examples/USER/phonon/third_order_command/Si.opt.tersoff @@ -0,0 +1,66 @@ +# 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/combine.sh b/examples/USER/phonon/third_order_command/combine.sh new file mode 100755 index 0000000000..3eca2537be --- /dev/null +++ b/examples/USER/phonon/third_order_command/combine.sh @@ -0,0 +1,17 @@ +#!/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/ff-silicon.lmp b/examples/USER/phonon/third_order_command/ff-silicon.lmp new file mode 100755 index 0000000000..f3b895f168 --- /dev/null +++ b/examples/USER/phonon/third_order_command/ff-silicon.lmp @@ -0,0 +1,19 @@ +############################# +#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/in.silicon b/examples/USER/phonon/third_order_command/in.silicon new file mode 100755 index 0000000000..b8a9e214c4 --- /dev/null +++ b/examples/USER/phonon/third_order_command/in.silicon @@ -0,0 +1,84 @@ +###############################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/lmp_bank/silicon_216.lmp b/examples/USER/phonon/third_order_command/lmp_bank/silicon_216.lmp new file mode 100755 index 0000000000..893d75e69b --- /dev/null +++ b/examples/USER/phonon/third_order_command/lmp_bank/silicon_216.lmp @@ -0,0 +1,238 @@ +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 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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/results/out.silicon b/examples/USER/phonon/third_order_command/results/out.silicon new file mode 100755 index 0000000000..0729dc549c --- /dev/null +++ b/examples/USER/phonon/third_order_command/results/out.silicon @@ -0,0 +1,58 @@ +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/results/third_order b/examples/USER/phonon/third_order_command/results/third_order new file mode 100755 index 0000000000..276896aa1f --- /dev/null +++ b/examples/USER/phonon/third_order_command/results/third_order @@ -0,0 +1,4608 @@ +1 1 1 1 1 -0.08569589 0.16067980 137.35980742 +1 1 1 1 2 -74170.35399415 -67130.60762609 -67084.85673024 +1 1 1 1 3 -0.10711987 -0.00000000 -5.61308111 +1 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72000.57678514 72002.17287118 74085.15085072 +8 1 8 1 1 74108.80291769 -67033.86767282 -67025.90866658 +8 1 8 1 2 -3.74919540 -3.32071592 4.95964991 +8 1 8 1 3 -74100.09407238 67048.96086229 -67036.34214178 +8 1 8 1 4 -0.42847947 6.79139966 -9.49082035 +8 1 8 1 5 -73987.00762717 -66833.67135052 66912.89720528 +8 1 8 1 6 -0.13925583 4.88466601 -7.49839080 +8 1 8 1 7 74102.84705300 67030.41841305 67035.75298250 +8 1 8 1 8 -120.25276441 -220.12061784 125.99438937 +8 1 8 2 1 -71998.26299598 72006.72546559 80806.82619316 +8 1 8 2 2 2.37806108 0.43919146 -2960.32183877 +8 1 8 2 3 72005.60070697 -71997.25606921 80805.87282633 +8 1 8 2 4 3.72777142 -0.89980690 -2960.27899083 +8 1 8 2 5 -71805.23299288 -71800.56256662 80610.40049023 +8 1 8 2 6 2.89223645 1.84246174 11771.35950492 +8 1 8 2 7 72008.63219925 72013.14194571 80808.95787854 +8 1 8 2 8 -219.87424215 -223.70913344 -328883.09457524 +8 1 8 3 1 -71993.87108137 80814.38885588 72003.47973357 +8 1 8 3 2 -7.36984695 -2964.74588934 1.69249392 +8 1 8 3 3 -71999.11995492 80816.26345358 -72004.30455656 +8 1 8 3 4 -9.12661280 11771.27380902 1.07119869 +8 1 8 3 5 71865.80927854 80595.91788401 -71885.10156686 +8 1 8 3 6 4.52045845 -2952.73775208 -7.06991132 +8 1 8 3 7 72012.25285081 80801.49162371 72004.78659597 +8 1 8 3 8 127.02274010 -328881.83056079 -114.39330760 +8 2 8 1 1 -71998.07018021 72006.52193784 80806.55839349 +8 2 8 1 2 2.42090903 0.42847947 -2960.30041480 +8 2 8 1 3 72005.90064260 -71997.38461305 80806.12991401 +8 2 8 1 4 3.69563546 -0.92123087 -2960.30041480 +8 2 8 1 5 -71805.11516103 -71800.51971867 80610.42191421 +8 2 8 1 6 2.82796453 1.64964598 11771.55232068 +8 2 8 1 7 72008.50365541 72013.13123373 80808.89360662 +8 2 8 1 8 -220.30272162 -223.11997416 -328883.21240709 +8 2 8 2 1 67049.81782124 -74100.98316729 -67035.01385541 +8 2 8 2 2 5.20602561 0.99621478 -8.11968603 +8 2 8 2 3 -67033.01071387 74108.03165464 -67027.08698514 +8 2 8 2 4 -3.77061937 -4.13482693 5.03463382 +8 2 8 2 5 -66833.22144707 -73986.87908333 66912.57584568 +8 2 8 2 6 3.31000394 1.19974253 -7.77690246 +8 2 8 2 7 67035.07812733 74102.60067731 67035.88152634 +8 2 8 2 8 -223.36634986 -120.74551581 124.91247869 +8 2 8 3 1 80814.65665555 -71997.99519630 -72003.32976576 +8 2 8 3 2 11772.19503989 -9.80146797 1.74605386 +8 2 8 3 3 80814.47455177 -71994.53522455 72004.13316477 +8 2 8 3 4 -2964.61734550 -7.30557503 1.75676584 +8 2 8 3 5 80593.21846332 71865.81999052 -71885.20868673 +8 2 8 3 6 -2952.57707228 4.43476256 -7.13418324 +8 2 8 3 7 80799.57417806 72010.67818874 72003.22264589 +8 2 8 3 8 -328876.91375882 128.64025012 -115.12172271 +8 3 8 1 1 -71993.91392931 80810.03978921 72003.31905377 +8 3 8 1 2 -7.45554285 -2964.12459411 1.36042233 +8 3 8 1 3 -71999.54843440 80816.67050908 -72004.69018809 +8 3 8 1 4 -8.52674154 11773.97322971 -0.85695895 +8 3 8 1 5 71865.78785456 80595.98215593 -71885.25153468 +8 3 8 1 6 4.70256223 -2952.24500069 -6.83424761 +8 3 8 1 7 72012.25285081 80799.44563422 72004.86157988 +8 3 8 1 8 126.80850037 -328879.72029938 -112.21877427 +8 3 8 2 1 80814.24960005 -71997.29891716 -72002.78345443 +8 3 8 2 2 11773.09484679 -10.47632314 1.11404663 +8 3 8 2 3 80814.34600793 -71994.23528892 72004.04746888 +8 3 8 2 4 -2964.47808967 -7.15560722 1.56395008 +8 3 8 2 5 80594.00043836 71866.80549331 -71885.93710183 +8 3 8 2 6 -2952.52351235 4.39191461 -7.06991132 +8 3 8 2 7 80797.49605261 72010.98883636 72003.52258152 +8 3 8 2 8 -328876.37815948 126.85134831 -114.42544356 +8 3 8 3 1 67028.69378317 -67026.93701732 -74118.22946612 +8 3 8 3 2 -4.45618653 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_input_file.lmp b/examples/USER/phonon/third_order_command/silicon_input_file.lmp new file mode 100755 index 0000000000..5066049895 --- /dev/null +++ b/examples/USER/phonon/third_order_command/silicon_input_file.lmp @@ -0,0 +1,29 @@ +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/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp index d1b53eee01..3271a6ee37 100644 --- a/src/USER-PHONON/dynamical_matrix.cpp +++ b/src/USER-PHONON/dynamical_matrix.cpp @@ -244,7 +244,8 @@ void DynamicalMatrix::calculateMatrix() { int local_idx; // local index int local_jdx; // second local index - int natoms = atom->natoms; + int nlocal = atom->nlocal; + bigint natoms = atom->natoms; int *mask = atom->mask; int *type = atom->type; double imass; // dynamical matrix element @@ -262,13 +263,14 @@ void DynamicalMatrix::calculateMatrix() for (int i=1; i<=natoms; i++){ local_idx = atom->map(i); + //if (screen) fprintf(screen, "local idx = %i on proc %i with %i local\n",local_idx, comm->me, nlocal); if (local_idx >= 0){ for (int alpha=0; alpha<3; alpha++){ displace_atom(local_idx, alpha, 1); energy_force(0); for (int j=1; j<=natoms; j++){ local_jdx = atom->map(j); - if (local_jdx >= 0){ + if (local_jdx >= 0 && local_idx < nlocal){ for (int beta=0; beta<3; beta++){ dynmat[(i-1)*3+alpha][(j-1)*3+beta] += -f[j-1][beta]; } @@ -278,7 +280,7 @@ void DynamicalMatrix::calculateMatrix() energy_force(0); for (int j=1; j<=natoms; j++){ local_jdx = atom->map(j); - if (local_jdx >= 0){ + if (local_jdx >= 0 && local_idx < nlocal){ for (int beta=0; beta<3; beta++){ if (atom->rmass_flag == 1) imass = sqrt(m[i] * m[j]); @@ -365,31 +367,31 @@ void DynamicalMatrix::displace_atom(int local_idx, int direction, int magnitude) void DynamicalMatrix::energy_force(int resetflag) { - // check for reneighboring - // always communicate since atoms move - int nflag = neighbor->check_distance(); - - if (nflag == 0) { - //if (comm->me == 0 && screen) fprintf(screen,"b\n"); - timer->stamp(); - comm->forward_comm(); - timer->stamp(Timer::COMM); - //if (comm->me == 0 && screen) fprintf(screen,"c\n"); - } else { - if (triclinic) domain->x2lamda(atom->nlocal); - domain->pbc(); - if (domain->box_change) { - domain->reset_box(); - comm->setup(); - if (neighbor->style) neighbor->setup_bins(); - } - timer->stamp(); - comm->borders(); - if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); - timer->stamp(Timer::COMM); - neighbor->build(1); - timer->stamp(Timer::NEIGH); - } + //// check for reneighboring + //// always communicate since atoms move + //int nflag = neighbor->check_distance(); +// + //if (nflag == 0) { + ////if (comm->me == 0 && screen) fprintf(screen,"b\n"); + // timer->stamp(); + // comm->forward_comm(); + // timer->stamp(Timer::COMM); + ////if (comm->me == 0 && screen) fprintf(screen,"c\n"); + //} else { + // if (triclinic) domain->x2lamda(atom->nlocal); + // domain->pbc(); + // if (domain->box_change) { + // domain->reset_box(); + // comm->setup(); + // if (neighbor->style) neighbor->setup_bins(); + // } + // timer->stamp(); + // comm->borders(); + // if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + // timer->stamp(Timer::COMM); + // neighbor->build(1); + // timer->stamp(Timer::NEIGH); + //} force_clear(); if (pair_compute_flag) {