From 601174fd99ce602de99e7d7783bf065aa33997dc Mon Sep 17 00:00:00 2001 From: rohskopf Date: Thu, 10 Feb 2022 19:48:00 -0500 Subject: [PATCH] Added melt-quench example. --- examples/melt-quench/1_make_structure/BOX | 1 + examples/melt-quench/1_make_structure/DATA | 1744 +++++++++ examples/melt-quench/1_make_structure/EQUIL | 1728 ++++++++ .../melt-quench/1_make_structure/README.md | 5 + .../1_make_structure/density_calculation.py | 13 + .../melt-quench/1_make_structure/structure | Bin 0 -> 25568 bytes .../1_make_structure/structure.cpp | 139 + .../1_make_structure/structure.xyz | 1730 ++++++++ examples/melt-quench/2_melt_quench/DATA | 1744 +++++++++ .../2_melt_quench/DATA_EQUILIBRATED | 3474 +++++++++++++++++ examples/melt-quench/2_melt_quench/Ge.sw | 18 + examples/melt-quench/2_melt_quench/README.md | 1 + examples/melt-quench/2_melt_quench/in.run | 146 + examples/melt-quench/2_melt_quench/run.sh | 22 + 14 files changed, 10765 insertions(+) create mode 100755 examples/melt-quench/1_make_structure/BOX create mode 100755 examples/melt-quench/1_make_structure/DATA create mode 100644 examples/melt-quench/1_make_structure/EQUIL create mode 100644 examples/melt-quench/1_make_structure/README.md create mode 100755 examples/melt-quench/1_make_structure/density_calculation.py create mode 100755 examples/melt-quench/1_make_structure/structure create mode 100755 examples/melt-quench/1_make_structure/structure.cpp create mode 100755 examples/melt-quench/1_make_structure/structure.xyz create mode 100755 examples/melt-quench/2_melt_quench/DATA create mode 100644 examples/melt-quench/2_melt_quench/DATA_EQUILIBRATED create mode 100755 examples/melt-quench/2_melt_quench/Ge.sw create mode 100644 examples/melt-quench/2_melt_quench/README.md create mode 100755 examples/melt-quench/2_melt_quench/in.run create mode 100755 examples/melt-quench/2_melt_quench/run.sh diff --git a/examples/melt-quench/1_make_structure/BOX b/examples/melt-quench/1_make_structure/BOX new file mode 100755 index 0000000..ef2d71d --- /dev/null +++ b/examples/melt-quench/1_make_structure/BOX @@ -0,0 +1 @@ +33.960000 33.960000 33.960000 diff --git a/examples/melt-quench/1_make_structure/DATA b/examples/melt-quench/1_make_structure/DATA new file mode 100755 index 0000000..9412569 --- /dev/null +++ b/examples/melt-quench/1_make_structure/DATA @@ -0,0 +1,1744 @@ +LAMMPS DATA file generated by structure.cpp + +1728 atoms + +1 atom types + +0.0 33.960000 xlo xhi +0.0 33.960000 ylo yhi +0.0 33.960000 zlo zhi + +Masses + +1 72.64 + +Atoms + +1 1 29.715000 1.415000 1.415000 +2 1 32.545000 4.245000 1.415000 +3 1 32.545000 1.415000 4.245000 +4 1 24.055000 1.415000 1.415000 +5 1 26.885000 4.245000 1.415000 +6 1 29.715000 7.075000 1.415000 +7 1 32.545000 9.905001 1.415000 +8 1 26.885000 1.415000 4.245000 +9 1 29.715000 4.245000 4.245000 +10 1 32.545000 7.075000 4.245000 +11 1 29.715000 1.415000 7.075000 +12 1 32.545000 4.245000 7.075000 +13 1 32.545000 1.415000 9.905001 +14 1 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b/examples/melt-quench/1_make_structure/README.md @@ -0,0 +1,5 @@ +Edit `structure.cpp` to have desired settings, and then compile with + + g++ structure.cpp -o structure + +And run the executable. This creates `DATA` for LAMMPS and `structure.xyz` for viewing. diff --git a/examples/melt-quench/1_make_structure/density_calculation.py b/examples/melt-quench/1_make_structure/density_calculation.py new file mode 100755 index 0000000..bac1c49 --- /dev/null +++ b/examples/melt-quench/1_make_structure/density_calculation.py @@ -0,0 +1,13 @@ + + +import numpy as np + +natoms = 1000 +nav = 6.02214e23 +mw = 72.64 +rho = 5.323 # g/cm^3 +volume = (natoms*(1/nav)*mw)/rho # cm^3 +# Convert to A +volume = volume*(1e8)**3 +print(volume) +print(volume**(1./3.)) diff --git a/examples/melt-quench/1_make_structure/structure b/examples/melt-quench/1_make_structure/structure new file mode 100755 index 0000000000000000000000000000000000000000..d8f656ff3a8282151811c8c7f70b1c9756e28a08 GIT binary patch literal 25568 zcmeHP3v`s#oxhWZ1cXfRRjO776dzQEOkM;5O(26`Y66rHjaB>@G7~a2FDEk+tY~Nq z>zGcPfZJV~%rB88fx0G6)2ukd!-C%oKy1r7|?oPyN8vBTrI{W+I$2WJr%=p?p 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z1Z-6~+#(qWbuo8GXE@;A))8@cg>WxrD7-^MZH)wRt#8mTQMgBPN!YiIarRbUcPn%I zcXYsnfZ>p!+=_3M_}-OPFhL6i+I%D+b6t3K)=hH}b0h2C)+saHfoA5$1(+!EQRNPG z@~>v@K&$-1-s*=oRe~AZxf$qb4s?Z0)DhpSxK{C%Sm;oB827aYpFDBDCZya|KmFmnd4Fc&wL}=omqlZ<6u~ z%Ez*n3?A2}C3>Eu%d7K41zl;}bf%G>u0!!JIAd1zSLg5wD*Jf+%9GuHAFz0|X4PMv z(<^wlR7^fn?3BDZFAoAoRaW-Zxut^YoF6Pa+2el;uyls5waC?-lj9_@)Fp?V)fVyCqKeIV%aE-9yAl`Y^l_3U44^6ETSLB+4^tFnRzZ1U>d zS3!F3TTe<(!5`Y>2jxRd1)oqact|BmPU)m`5WW8D99cm;UQJ8(@$-a~SM9IPs}$sy zM`#-C_Mf)Nt8-}uPinH1wcCHzE?*)9)H$}xCZPI{;9~6eHhFc zc~yeL&QG@VbfL6gtRs +#include +#include + +int main() { + + double a = 5.66; // This slightly changes with lattice constant + int lx = 6; + int ly = 6; + int lz = 6; + int nunit = 4; // number of atoms in unit cell + int nvals = 200; + int nbatoms = 2; // number basis atoms + double frac = 0.0; // percent of germanium in Si_1-x Ge_x + + double amat[3][3]; + amat[0][0] = a*0.0; + amat[0][1] = a*0.5; + amat[0][2] = a*0.5; + amat[1][0] = a*0.5; + amat[1][1] = a*0.0; + amat[1][2] = a*0.5; + amat[2][0] = a*0.5; + amat[2][1] = a*0.5; + amat[2][2] = a*0.0; + + double basis[2][3]; + basis[0][0] = 0.0; + basis[0][1] = 0.0; + basis[0][2] = 0.0; + basis[0][0] = 0.25*a; + basis[0][1] = 0.25*a; + basis[0][2] = 0.25*a; + + + double box[3]; + box[0] = lx*a; + box[1] = ly*a; + box[2] = lz*a; + // Round to 6 decimals + box[0] = std::ceil(box[0] * 1e6) / 1e6; + box[1] = std::ceil(box[1] * 1e6) / 1e6; + box[2] = std::ceil(box[2] * 1e6) / 1e6; + + printf("Box: %f %f %f\n", box[0],box[1],box[2]); + FILE * fh_box; + fh_box = fopen("BOX", "w"); + fprintf(fh_box, "%f %f %f\n", box[0], box[1], box[2]); + fclose(fh_box); + + int supposed_atoms = lx*ly*lz*nunit*nbatoms; + + printf("%d supposed atoms.\n", supposed_atoms); + FILE * fh_xyz; + FILE * fh_dat; + //FILE * fh_dat; + fh_xyz = fopen("structure.xyz", "w"); + fh_dat = fopen("DATA", "w"); + fprintf(fh_dat, "LAMMPS DATA file generated by structure.cpp\n"); + fprintf(fh_dat, "\n"); + fprintf(fh_dat, "%d atoms\n", supposed_atoms); + fprintf(fh_dat, "\n"); + fprintf(fh_dat, "1 atom types\n"); + fprintf(fh_dat, "\n"); + fprintf(fh_dat, "0.0 %f xlo xhi\n", box[0]); + fprintf(fh_dat, "0.0 %f ylo yhi\n", box[1]); + fprintf(fh_dat, "0.0 %f zlo zhi\n", box[2]); + fprintf(fh_dat, "\n"); + fprintf(fh_dat, "Masses\n"); + fprintf(fh_dat, "\n"); + fprintf(fh_dat, "1 72.64\n"); + fprintf(fh_dat, "\n"); + fprintf(fh_dat, "Atoms\n"); + fprintf(fh_dat, "\n"); + + //fh_dat = fopen("DATA", "w"); + fprintf(fh_xyz, "%d\n", supposed_atoms); + fprintf(fh_xyz, "Comment line\n"); + + double x,y,z; + int count = 0; + int type; + double rando; + std::random_device rd; //Will be used to obtain a seed for the random number engine + std::mt19937 gen(rd()); //Standard mersenne_twister_engine seeded with rd() + std::uniform_real_distribution<> dis(0.0, 1.0); + double ntype2; + for (int b=0; b=frac) type=1; + else{ + type=2; + ntype2 = ntype2+1; + } + fprintf(fh_xyz, "%d %f %f %f\n",type,x,y,z); + fprintf(fh_dat, "%d %d %f %f %f\n", count+1,type,x,y,z); + count++; + } + + } + + } + + } + + } + + double actual_frac = ntype2/count; + printf("Actual x=%f\n", actual_frac); + + printf("Made %d atoms.\n", count); + if (count != supposed_atoms){ + printf("DID NOT MAKE CORRECT NUMBER OF ATOMS!\n"); + } + + fclose(fh_xyz); + //fclose(fh_dat); + + + return 0; + +} + + diff --git a/examples/melt-quench/1_make_structure/structure.xyz b/examples/melt-quench/1_make_structure/structure.xyz new file mode 100755 index 0000000..2715605 --- /dev/null +++ b/examples/melt-quench/1_make_structure/structure.xyz @@ -0,0 +1,1730 @@ +1728 +Comment line +1 29.715000 1.415000 1.415000 +1 32.545000 4.245000 1.415000 +1 32.545000 1.415000 4.245000 +1 24.055000 1.415000 1.415000 +1 26.885000 4.245000 1.415000 +1 29.715000 7.075000 1.415000 +1 32.545000 9.905001 1.415000 +1 26.885000 1.415000 4.245000 +1 29.715000 4.245000 4.245000 +1 32.545000 7.075000 4.245000 +1 29.715000 1.415000 7.075000 +1 32.545000 4.245000 7.075000 +1 32.545000 1.415000 9.905001 +1 18.395000 1.415000 1.415000 +1 21.225000 4.245000 1.415000 +1 24.055000 7.075000 1.415000 +1 26.885000 9.905001 1.415000 +1 29.715001 12.735001 1.415000 +1 32.545000 15.565001 1.415000 +1 21.225000 1.415000 4.245000 +1 24.055000 4.245000 4.245000 +1 26.885000 7.075000 4.245000 +1 29.715000 9.905001 4.245000 +1 32.545000 12.735001 4.245000 +1 24.055000 1.415000 7.075000 +1 26.885000 4.245000 7.075000 +1 29.715000 7.075000 7.075000 +1 32.545000 9.905001 7.075000 +1 26.885000 1.415000 9.905001 +1 29.715000 4.245000 9.905001 +1 32.545000 7.075000 9.905001 +1 29.715001 1.415000 12.735001 +1 32.545000 4.245000 12.735001 +1 32.545000 1.415000 15.565001 +1 12.735000 1.415000 1.415000 +1 15.565001 4.245000 1.415000 +1 18.395000 7.075000 1.415000 +1 21.225000 9.905001 1.415000 +1 24.055000 12.735000 1.415000 +1 26.885000 15.565001 1.415000 +1 29.715000 18.395000 1.415000 +1 32.545000 21.225000 1.415000 +1 15.565001 1.415000 4.245000 +1 18.395000 4.245000 4.245000 +1 21.225000 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entries can be added to this file, LAMMPS reads the ones it needs +# these entries are in LAMMPS "metal" units: +# epsilon = eV; sigma = Angstroms +# other quantities are unitless + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol + +# Here are the original parameters in metal units, for Silicon from: +# +# Stillinger and Weber, Phys. Rev. B, v. 31, p. 5262, (1985) +# + +Ge Ge Ge 1.93 2.181 1.80 31.0 1.20 -0.333333333333 + 7.049556277 0.6022245584 4.0 0.0 0.0 diff --git a/examples/melt-quench/2_melt_quench/README.md b/examples/melt-quench/2_melt_quench/README.md new file mode 100644 index 0000000..76925c6 --- /dev/null +++ b/examples/melt-quench/2_melt_quench/README.md @@ -0,0 +1 @@ +Seems to solidify around 2200-2500 K. diff --git a/examples/melt-quench/2_melt_quench/in.run b/examples/melt-quench/2_melt_quench/in.run new file mode 100755 index 0000000..0ef29df --- /dev/null +++ b/examples/melt-quench/2_melt_quench/in.run @@ -0,0 +1,146 @@ +#echo screen + +newton on +boundary p p p +units metal +atom_style atomic +atom_modify sort 1 1000.0 + +read_data DATA + +# Input variables +variable nthermo equal 1000 # for production run +variable modeheatflux_setting equal 0 +variable nsteps equal 20000 # Number of timesteps in production run. +variable temperature equal 1200.0 # Desired simulation temperature. +variable T_hot equal 4500.0 # hot temperature +variable nsteps_nvt equal 10000 # Number of timesteps in NVT equilibration. +variable nsteps_nve equal 0 # Number of timesteps in NVE equilibration. + +# Post process variables +variable nsteps_total equal ${nsteps}+${nsteps_nvt}+${nsteps_nve} # Combined total timesteps of all runs, used for compute modeHeatflux. +#variable temperature_velocity equal 2.0*${temperature} # velocities are twice the temperature because of equipartition. +variable temperature_velocity equal ${temperature}+${temperature} + +# Define regions and groups + +# Neighborlist commands +neighbor 1.0 bin +#neigh_modify once yes + +# Potential +#pair_style tersoff2 +#pair_coeff * * Si.tersoff Si Si2 +pair_style sw +pair_coeff * * Ge.sw Ge + +# Computes +#compute dsp all mode/atom + +compute myKE all ke/atom +compute myPE all pe/atom +compute myStress all stress/atom NULL virial + +# Compute mode with option "3" to compute the mode action. +#compute modeCompute all mode 3 +#compute modeCompute all mode 0 +#compute modeFv all mode/fv + +# Use this heat flux if you want the harmonic portion. +#compute modeHeatflux all mode/heatflux ${nthermo} ${nsteps_total} ${modeheatflux_setting} + +# Use this heat flux if you want the full flux +compute myFlux all heat/flux myKE myPE myStress + +# Initialize velocity, thermo settings, timestep and ensemble +velocity all create ${temperature_velocity} 10101 rot yes mom yes +thermo 1000 +timestep 0.0005 + +# Heat to melting +thermo_style custom step etotal pe temp press vol +#fix 1 all npt temp ${temperature} ${T_hot} 10.0 iso 0.0 0.0 10.0 +fix 1 all nvt temp ${temperature} ${T_hot} 10.0 # First two numbers are the beginning and final temperature. +dump 1 all xyz 2000 dump_melt.xyz +run 2000000 +unfix 1 +undump 1 + +# Run at hot temperature +#fix 1 all npt temp ${T_hot} ${T_hot} 10.0 iso 0.0 0.0 10.0 +fix 1 all nvt temp ${T_hot} ${T_hot} 10.0 # First two numbers are the beginning and final temperature. +dump 1 all xyz 2000 dump_hot.xyz +run 2000000 +unfix 1 +undump 1 + +# Quench to 600 K +#fix 1 all npt temp ${T_hot} 1000 10.0 iso 0.0 0.0 10.0 +fix 1 all nvt temp ${T_hot} 600 10.0 +dump 1 all xyz 20000 dump_quench_600.xyz +run 20000000 +unfix 1 +undump 1 + +# Equilibrate at 600 K +fix 1 all nvt temp 600 600 10.0 +dump 1 all xyz 20000 dump_600K.xyz +run 20000000 +unfix 1 +undump 1 + +# Cool completely +fix 1 all nvt temp 600 0.01 10.0 +dump 1 all xyz 20000 dump_cool.xyz +run 10000000 +unfix 1 +undump 1 + +# Equilibrate in NVE +#fix 1 all nve +#run ${nsteps_nve} +#unfix 1 + +thermo ${nthermo} # New thermo setting for compute mode heat flux + +# Harmonic flux +#thermo_style custom step etotal c_modeHeatflux[1] #ke press vol temp + +# Full flux +#thermo_style custom step etotal temp c_myFlux[1] + +# Full flux and harmonic flux +#thermo_style custom step etotal temp c_myFlux[1] c_modeHeatflux[1] c_modeCompute + +# Mode action with PAIRS file +#thermo_style custom step etotal temp c_modeCompute + +#thermo_modify format line "%ld %.10e %.10e %.10e %.10e %e %e %e" + + +fix 1 all nve +#fix 1 all nvt temp 10000.0 1000.0 1.0 +#fix 2 all temp/rescale 1000 1000.0 1000.0 1.0 1.0 +#timestep 0.0005 + +#fix 2 all momentum 1 linear 1 1 1 rescale + +# Run MD +dump 1 all xyz 2000 dump.xyz +#dump_modify 1 format line "%ld %.9f %.9f %.9f" +#dump 2 all custom 100 dump.velocities vx vy vz +#dump 3 all custom 100 dump.force fx fy fz +#dump 3 all custom 1 dump.coords type xs ys zs +#dump_modify 3 format float %20.15g scale yes +#dump_modify 2 sort id +#dump 4 all custom 100 dump.disp id type c_dsp[3] +#dump_modify 4 sort id + +#fix test all mode -0.1 0.1 0.1 # Initialize mode temperatures + +run ${nsteps} +#run 2000 +unfix 1 +#undump 1 + +write_data DATA_EQUILIBRATED diff --git a/examples/melt-quench/2_melt_quench/run.sh b/examples/melt-quench/2_melt_quench/run.sh new file mode 100755 index 0000000..c1279b9 --- /dev/null +++ b/examples/melt-quench/2_melt_quench/run.sh @@ -0,0 +1,22 @@ +#!/bin/bash +#SBATCH -N 4 +##SBATCH -n 1 +#SBATCH --time=5:00:00 +#SBATCH --constraint=centos7 +#SBATCH --mem=186G +#SBATCH --ntasks-per-node=40 +#SBATCH -p sched_mit_ase +#SBATCH -o job-%x.out +#SBATCH -e job-%x.err +#SBATCH -J melt + +module purge +module load openmpi/gcc/64/1.8.1 +module load gcc/8.3.0 + +#export PATH=$PATH:/home/rohskopf/modecode/src +export PATH=$PATH:/home/rohskopf/lammps/src +#source /home/rohskopf/venv3.6.10/bin/activate + +mpirun -np $SLURM_NTASKS lmp_mpi < in.run +