Improved MPI portability and added reference log files
This commit is contained in:
Aidan Thompson
@ -9,17 +9,15 @@
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# uses in.elastic as LAMMPS input script
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from __future__ import print_function
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import sys
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from elastic_utils import *
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np.set_printoptions(precision = 3, suppress=True)
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# setup MPI, if wanted
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me = 0
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# uncomment this if running in parallel via mpi4py
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from mpi4py import MPI
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me = MPI.COMM_WORLD.Get_rank()
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nprocs = MPI.COMM_WORLD.Get_size()
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# get MPI settings from LAMMPS
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lmp = lammps()
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me = lmp.extract_setting("world_rank")
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nprocs = lmp.extract_setting("world_size")
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# cubic diamond lattice constants
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@ -46,6 +44,7 @@ for i in range(3):
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hmat = np.eye(3)
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varlist = {
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"logsuffix":"ortho",
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"a":alat,
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"a1x":hmat[0,0],
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"a2x":hmat[0,1],
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@ -74,14 +73,16 @@ basisstring += "basis %g %g %g " % (b[0],b[1],b[2])
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hmat1 = np.array([[1, 1, 0], [0, 1, 1], [1, 0, 1]]).T/np.sqrt(2)
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# rotate primitive cell to LAMMPS orientation (uper triangular)
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# rotate primitive cell to LAMMPS orientation
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# (upper triangular)
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qmat, rmat = np.linalg.qr(hmat1)
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ss = np.diagflat(np.sign(np.diag(rmat)))
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rot = ss @ qmat.T
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hmat2 = rot @ hmat1
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hmat2 = ss @ rmat
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varlist = {
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"logsuffix":"tri",
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"a":alat,
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"a1x":hmat2[0,0],
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"a2x":hmat2[0,1],
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@ -7,6 +7,11 @@
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# Kluge, Ray, and Rahman (1986) that is Ref.[15] in:
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# Y. Zhen, C. Chu, Computer Physics Communications 183(2012) 261-265
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# set log file
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variable logsuffix index ortho
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log log.elastic.${logsuffix}
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# select temperature and pressure (lattice constant)
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variable temp index 1477.0 # temperature of initial sample
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662
examples/ELASTIC_T/BORN_MATRIX/Silicon/log.16May22.ortho.g++.4
Normal file
662
examples/ELASTIC_T/BORN_MATRIX/Silicon/log.16May22.ortho.g++.4
Normal file
@ -0,0 +1,662 @@
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# select temperature and pressure (lattice constant)
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variable temp index 1477.0 # temperature of initial sample
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variable a index 5.457 # lattice constant
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# select sampling parameters, important for speed/convergence
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variable nthermo index 1500 # interval for thermo output
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variable nevery index 10 # stress sampling interval
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variable neveryborn index 100 # Born sampling interval
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variable timestep index 0.000766 # timestep
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variable nlat index 3 # number of lattice unit cells
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# other settings
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variable mass1 index 28.06 # mass
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variable tdamp index 0.01 # time constant for thermostat
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variable seed index 123457 # seed for thermostat
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variable thermostat index 1 # 0 if NVE, 1 if NVT
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variable delta index 1.0e-6 # Born numdiff strain magnitude
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# hard-coded rules-of-thumb for run length, etc.
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variable nfreq equal ${nthermo} # interval for averaging output
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variable nfreq equal 1500
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variable nrepeat equal floor(${nfreq}/${nevery}) # number of samples
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variable nrepeat equal floor(1500/${nevery})
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variable nrepeat equal floor(1500/10)
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variable nrepeatborn equal floor(${nfreq}/${neveryborn}) # number of samples
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variable nrepeatborn equal floor(1500/${neveryborn})
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variable nrepeatborn equal floor(1500/100)
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variable nequil equal 10*${nthermo} # length of equilibration run
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variable nequil equal 10*1500
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variable nrun equal 100*${nthermo} # length of equilibrated run
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variable nrun equal 100*1500
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# this generates a general triclinic cell
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# conforming to LAMMPS cell (upper triangular)
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units metal
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box tilt large
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# unit lattice vectors are
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# a1 = (a1x 0 0)
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# a2 = (a2x a2y 0)
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# a3 = (a3x a3y a3z)
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variable a1x index 1
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variable a2x index 0
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variable a2y index 1
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variable a3x index 0
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variable a3y index 0
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variable a3z index 1
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variable atmp equal $a
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variable atmp equal 5.457
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variable l index $a
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variable l index 5.457
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variable basis index "basis 0 0 0 basis 0.25 0.25 0.25 basis 0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0 basis 0.75 0.75 0.25"
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lattice custom ${l} a1 ${a1x} 0 0 a2 ${a2x} ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1
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lattice custom 5.457 a1 ${a1x} 0 0 a2 ${a2x} ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1
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lattice custom 5.457 a1 1.0 0 0 a2 ${a2x} ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1
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lattice custom 5.457 a1 1.0 0 0 a2 0.0 ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1
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lattice custom 5.457 a1 1.0 0 0 a2 0.0 1.0 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1
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lattice custom 5.457 a1 1.0 0 0 a2 0.0 1.0 0 a3 0.0 ${a3y} ${a3z} ${basis} spacing 1 1 1
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lattice custom 5.457 a1 1.0 0 0 a2 0.0 1.0 0 a3 0.0 0.0 ${a3z} ${basis} spacing 1 1 1
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lattice custom 5.457 a1 1.0 0 0 a2 0.0 1.0 0 a3 0.0 0.0 1.0 ${basis} spacing 1 1 1
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lattice custom 5.457 a1 1.0 0 0 a2 0.0 1.0 0 a3 0.0 0.0 1.0 basis 0 0 0 basis 0.25 0.25 0.25 basis 0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0 basis 0.75 0.75 0.25 spacing 1 1 1
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Lattice spacing in x,y,z = 5.457 5.457 5.457
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region box prism 0 ${a1x} 0 ${a2y} 0 ${a3z} ${a2x} ${a3x} ${a3y}
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region box prism 0 1.0 0 ${a2y} 0 ${a3z} ${a2x} ${a3x} ${a3y}
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region box prism 0 1.0 0 1.0 0 ${a3z} ${a2x} ${a3x} ${a3y}
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region box prism 0 1.0 0 1.0 0 1.0 ${a2x} ${a3x} ${a3y}
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region box prism 0 1.0 0 1.0 0 1.0 0.0 ${a3x} ${a3y}
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region box prism 0 1.0 0 1.0 0 1.0 0.0 0.0 ${a3y}
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region box prism 0 1.0 0 1.0 0 1.0 0.0 0.0 0.0
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create_box 1 box
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Created triclinic box = (0 0 0) to (5.457 5.457 5.457) with tilt (0 0 0)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 8 atoms
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using lattice units in triclinic box = (0 0 0) to (5.457 5.457 5.457) with tilt (0 0 0)
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create_atoms CPU = 0.000 seconds
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mass 1 ${mass1}
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mass 1 28.06
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replicate ${nlat} ${nlat} ${nlat}
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replicate 3 ${nlat} ${nlat}
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replicate 3 3 ${nlat}
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replicate 3 3 3
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Replicating atoms ...
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triclinic box = (0 0 0) to (16.371 16.371 16.371) with tilt (0 0 0)
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1 by 2 by 2 MPI processor grid
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216 atoms
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replicate CPU = 0.001 seconds
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velocity all create ${temp} 87287
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velocity all create 1477.0 87287
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# Compute initial state
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include potential.in
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# NOTE: This script can be modified for different pair styles
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# See in.elastic for more info.
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reset_timestep 0
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# Choose potential
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pair_style sw
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pair_coeff * * Si.sw Si
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Reading sw potential file Si.sw with DATE: 2007-06-11
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# Setup neighbor style
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neighbor 1.0 nsq
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neigh_modify once no every 1 delay 0 check yes
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# Setup MD
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timestep ${timestep}
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timestep 0.000766
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fix 4 all nve
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if "${thermostat} == 1" then "fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}"
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fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}
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fix 5 all langevin 1477.0 ${temp} ${tdamp} ${seed}
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fix 5 all langevin 1477.0 1477.0 ${tdamp} ${seed}
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fix 5 all langevin 1477.0 1477.0 0.01 ${seed}
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fix 5 all langevin 1477.0 1477.0 0.01 123457
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thermo_style custom step temp pe press density
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run ${nequil}
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run 15000
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4.77118
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ghost atom cutoff = 4.77118
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair sw, perpetual
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attributes: full, newton on
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pair build: full/nsq
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 3.053 | 3.053 | 3.053 Mbytes
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Step Temp PotEng Press Density
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0 1477 -936.42473 -4264.7155 2.2938491
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15000 1409.2705 -887.74266 -595.80958 2.2938491
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Loop time of 1.46866 on 4 procs for 15000 steps with 216 atoms
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Performance: 675.949 ns/day, 0.036 hours/ns, 10213.420 timesteps/s
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99.9% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 1.1178 | 1.1422 | 1.167 | 1.8 | 77.77
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Neigh | 0.015423 | 0.015665 | 0.015835 | 0.1 | 1.07
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Comm | 0.24267 | 0.26778 | 0.2925 | 3.8 | 18.23
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Output | 1.2863e-05 | 1.4971e-05 | 2.0888e-05 | 0.0 | 0.00
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Modify | 0.019642 | 0.020192 | 0.020638 | 0.3 | 1.37
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Other | | 0.02277 | | | 1.55
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Nlocal: 54 ave 56 max 50 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Nghost: 353 ave 357 max 351 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 1423.5 ave 1487 max 1324 min
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Histogram: 1 0 0 0 0 1 0 0 0 2
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Total # of neighbors = 5694
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Ave neighs/atom = 26.361111
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Neighbor list builds = 251
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Dangerous builds = 0
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# Run dynamics
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include potential.in
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# NOTE: This script can be modified for different pair styles
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# See in.elastic for more info.
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reset_timestep 0
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# Choose potential
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pair_style sw
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pair_coeff * * Si.sw Si
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Reading sw potential file Si.sw with DATE: 2007-06-11
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# Setup neighbor style
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neighbor 1.0 nsq
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neigh_modify once no every 1 delay 0 check yes
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# Setup MD
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timestep ${timestep}
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timestep 0.000766
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fix 4 all nve
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if "${thermostat} == 1" then "fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}"
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fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}
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fix 5 all langevin 1477.0 ${temp} ${tdamp} ${seed}
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fix 5 all langevin 1477.0 1477.0 ${tdamp} ${seed}
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fix 5 all langevin 1477.0 1477.0 0.01 ${seed}
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fix 5 all langevin 1477.0 1477.0 0.01 123457
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include output.in
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# Setup output
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# Stress fluctuation term F
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compute stress all pressure thermo_temp
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variable s1 equal c_stress[1]
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variable s2 equal c_stress[2]
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variable s3 equal c_stress[3]
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variable s4 equal c_stress[6]
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variable s5 equal c_stress[5]
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variable s6 equal c_stress[4]
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variable s11 equal v_s1*v_s1
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variable s22 equal v_s2*v_s2
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variable s33 equal v_s3*v_s3
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variable s44 equal v_s4*v_s4
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variable s55 equal v_s5*v_s5
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variable s66 equal v_s6*v_s6
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variable s33 equal v_s3*v_s3
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variable s12 equal v_s1*v_s2
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variable s13 equal v_s1*v_s3
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variable s14 equal v_s1*v_s4
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variable s15 equal v_s1*v_s5
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variable s16 equal v_s1*v_s6
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variable s23 equal v_s2*v_s3
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variable s24 equal v_s2*v_s4
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variable s25 equal v_s2*v_s5
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variable s26 equal v_s2*v_s6
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variable s34 equal v_s3*v_s4
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variable s35 equal v_s3*v_s5
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variable s36 equal v_s3*v_s6
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variable s45 equal v_s4*v_s5
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variable s46 equal v_s4*v_s6
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variable s56 equal v_s5*v_s6
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variable mytemp equal temp
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variable mypress equal press
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variable mype equal pe/atoms
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fix avt all ave/time ${nevery} ${nrepeat} ${nfreq} v_mytemp ave running
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fix avt all ave/time 10 ${nrepeat} ${nfreq} v_mytemp ave running
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fix avt all ave/time 10 150 ${nfreq} v_mytemp ave running
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fix avt all ave/time 10 150 1500 v_mytemp ave running
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fix avp all ave/time ${nevery} ${nrepeat} ${nfreq} v_mypress ave running
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fix avp all ave/time 10 ${nrepeat} ${nfreq} v_mypress ave running
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fix avp all ave/time 10 150 ${nfreq} v_mypress ave running
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fix avp all ave/time 10 150 1500 v_mypress ave running
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fix avpe all ave/time ${nevery} ${nrepeat} ${nfreq} v_mype ave running
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fix avpe all ave/time 10 ${nrepeat} ${nfreq} v_mype ave running
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fix avpe all ave/time 10 150 ${nfreq} v_mype ave running
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fix avpe all ave/time 10 150 1500 v_mype ave running
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fix avs all ave/time ${nevery} ${nrepeat} ${nfreq} v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running
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fix avs all ave/time 10 ${nrepeat} ${nfreq} v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running
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fix avs all ave/time 10 150 ${nfreq} v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running
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fix avs all ave/time 10 150 1500 v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running
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fix avssq all ave/time ${nevery} ${nrepeat} ${nfreq} v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running
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fix avssq all ave/time 10 ${nrepeat} ${nfreq} v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running
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fix avssq all ave/time 10 150 ${nfreq} v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running
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fix avssq all ave/time 10 150 1500 v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running
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# bar to GPa
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variable pconv equal 1.0e5/1.0e9
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variable cunits index GPa
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# metal unit constants from LAMMPS
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# force->nktv2p = 1.6021765e6;
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# force->boltz = 8.617343e-5;
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variable boltz equal 8.617343e-5
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variable nktv2p equal 1.6021765e6
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variable vkt equal vol/(${boltz}*${temp})/${nktv2p}
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variable vkt equal vol/(8.617343e-05*${temp})/${nktv2p}
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variable vkt equal vol/(8.617343e-05*1477.0)/${nktv2p}
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variable vkt equal vol/(8.617343e-05*1477.0)/1602176.5
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variable ffac equal ${pconv}*${vkt}
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variable ffac equal 0.0001*${vkt}
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variable ffac equal 0.0001*0.0215159929384811
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variable F11 equal -(f_avssq[1]-f_avs[1]*f_avs[1])*${ffac}
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variable F11 equal -(f_avssq[1]-f_avs[1]*f_avs[1])*2.15159929384811e-06
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variable F22 equal -(f_avssq[2]-f_avs[2]*f_avs[2])*${ffac}
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variable F22 equal -(f_avssq[2]-f_avs[2]*f_avs[2])*2.15159929384811e-06
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variable F33 equal -(f_avssq[3]-f_avs[3]*f_avs[3])*${ffac}
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variable F33 equal -(f_avssq[3]-f_avs[3]*f_avs[3])*2.15159929384811e-06
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variable F44 equal -(f_avssq[4]-f_avs[4]*f_avs[4])*${ffac}
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variable F44 equal -(f_avssq[4]-f_avs[4]*f_avs[4])*2.15159929384811e-06
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variable F55 equal -(f_avssq[5]-f_avs[5]*f_avs[5])*${ffac}
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variable F55 equal -(f_avssq[5]-f_avs[5]*f_avs[5])*2.15159929384811e-06
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variable F66 equal -(f_avssq[6]-f_avs[6]*f_avs[6])*${ffac}
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variable F66 equal -(f_avssq[6]-f_avs[6]*f_avs[6])*2.15159929384811e-06
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variable F12 equal -(f_avssq[7]-f_avs[1]*f_avs[2])*${ffac}
|
||||
variable F12 equal -(f_avssq[7]-f_avs[1]*f_avs[2])*2.15159929384811e-06
|
||||
variable F13 equal -(f_avssq[8]-f_avs[1]*f_avs[3])*${ffac}
|
||||
variable F13 equal -(f_avssq[8]-f_avs[1]*f_avs[3])*2.15159929384811e-06
|
||||
variable F14 equal -(f_avssq[9]-f_avs[1]*f_avs[4])*${ffac}
|
||||
variable F14 equal -(f_avssq[9]-f_avs[1]*f_avs[4])*2.15159929384811e-06
|
||||
variable F15 equal -(f_avssq[10]-f_avs[1]*f_avs[5])*${ffac}
|
||||
variable F15 equal -(f_avssq[10]-f_avs[1]*f_avs[5])*2.15159929384811e-06
|
||||
variable F16 equal -(f_avssq[11]-f_avs[1]*f_avs[6])*${ffac}
|
||||
variable F16 equal -(f_avssq[11]-f_avs[1]*f_avs[6])*2.15159929384811e-06
|
||||
|
||||
variable F23 equal -(f_avssq[12]-f_avs[2]*f_avs[3])*${ffac}
|
||||
variable F23 equal -(f_avssq[12]-f_avs[2]*f_avs[3])*2.15159929384811e-06
|
||||
variable F24 equal -(f_avssq[13]-f_avs[2]*f_avs[4])*${ffac}
|
||||
variable F24 equal -(f_avssq[13]-f_avs[2]*f_avs[4])*2.15159929384811e-06
|
||||
variable F25 equal -(f_avssq[14]-f_avs[2]*f_avs[5])*${ffac}
|
||||
variable F25 equal -(f_avssq[14]-f_avs[2]*f_avs[5])*2.15159929384811e-06
|
||||
variable F26 equal -(f_avssq[15]-f_avs[2]*f_avs[6])*${ffac}
|
||||
variable F26 equal -(f_avssq[15]-f_avs[2]*f_avs[6])*2.15159929384811e-06
|
||||
|
||||
variable F34 equal -(f_avssq[16]-f_avs[3]*f_avs[4])*${ffac}
|
||||
variable F34 equal -(f_avssq[16]-f_avs[3]*f_avs[4])*2.15159929384811e-06
|
||||
variable F35 equal -(f_avssq[17]-f_avs[3]*f_avs[5])*${ffac}
|
||||
variable F35 equal -(f_avssq[17]-f_avs[3]*f_avs[5])*2.15159929384811e-06
|
||||
variable F36 equal -(f_avssq[18]-f_avs[3]*f_avs[6])*${ffac}
|
||||
variable F36 equal -(f_avssq[18]-f_avs[3]*f_avs[6])*2.15159929384811e-06
|
||||
|
||||
variable F45 equal -(f_avssq[19]-f_avs[4]*f_avs[5])*${ffac}
|
||||
variable F45 equal -(f_avssq[19]-f_avs[4]*f_avs[5])*2.15159929384811e-06
|
||||
variable F46 equal -(f_avssq[20]-f_avs[4]*f_avs[6])*${ffac}
|
||||
variable F46 equal -(f_avssq[20]-f_avs[4]*f_avs[6])*2.15159929384811e-06
|
||||
|
||||
variable F56 equal -(f_avssq[21]-f_avs[5]*f_avs[6])*${ffac}
|
||||
variable F56 equal -(f_avssq[21]-f_avs[5]*f_avs[6])*2.15159929384811e-06
|
||||
|
||||
# Born term
|
||||
|
||||
compute virial all pressure NULL virial
|
||||
compute born all born/matrix numdiff ${delta} virial
|
||||
compute born all born/matrix numdiff 1.0e-6 virial
|
||||
fix avborn all ave/time ${neveryborn} ${nrepeatborn} ${nfreq} c_born[*] ave running
|
||||
fix avborn all ave/time 100 ${nrepeatborn} ${nfreq} c_born[*] ave running
|
||||
fix avborn all ave/time 100 15 ${nfreq} c_born[*] ave running
|
||||
fix avborn all ave/time 100 15 1500 c_born[*] ave running
|
||||
|
||||
variable bfac equal ${pconv}*${nktv2p}/vol
|
||||
variable bfac equal 0.0001*${nktv2p}/vol
|
||||
variable bfac equal 0.0001*1602176.5/vol
|
||||
variable B vector f_avborn*${bfac}
|
||||
variable B vector f_avborn*0.036516128938577
|
||||
|
||||
# Kinetic term
|
||||
|
||||
variable kfac equal ${pconv}*${nktv2p}*atoms*${boltz}*${temp}/vol
|
||||
variable kfac equal 0.0001*${nktv2p}*atoms*${boltz}*${temp}/vol
|
||||
variable kfac equal 0.0001*1602176.5*atoms*${boltz}*${temp}/vol
|
||||
variable kfac equal 0.0001*1602176.5*atoms*8.617343e-05*${temp}/vol
|
||||
variable kfac equal 0.0001*1602176.5*atoms*8.617343e-05*1477.0/vol
|
||||
variable K11 equal 4.0*${kfac}
|
||||
variable K11 equal 4.0*1.00390440086865
|
||||
variable K22 equal 4.0*${kfac}
|
||||
variable K22 equal 4.0*1.00390440086865
|
||||
variable K33 equal 4.0*${kfac}
|
||||
variable K33 equal 4.0*1.00390440086865
|
||||
variable K44 equal 2.0*${kfac}
|
||||
variable K44 equal 2.0*1.00390440086865
|
||||
variable K55 equal 2.0*${kfac}
|
||||
variable K55 equal 2.0*1.00390440086865
|
||||
variable K66 equal 2.0*${kfac}
|
||||
variable K66 equal 2.0*1.00390440086865
|
||||
|
||||
# Add F, K, and B together
|
||||
|
||||
variable C11 equal v_F11+v_B[1]+v_K11
|
||||
variable C22 equal v_F22+v_B[2]+v_K22
|
||||
variable C33 equal v_F33+v_B[3]+v_K33
|
||||
variable C44 equal v_F44+v_B[4]+v_K44
|
||||
variable C55 equal v_F55+v_B[5]+v_K55
|
||||
variable C66 equal v_F66+v_B[6]+v_K66
|
||||
|
||||
variable C12 equal v_F12+v_B[7]
|
||||
variable C13 equal v_F13+v_B[8]
|
||||
variable C14 equal v_F14+v_B[9]
|
||||
variable C15 equal v_F15+v_B[10]
|
||||
variable C16 equal v_F16+v_B[11]
|
||||
|
||||
variable C23 equal v_F23+v_B[12]
|
||||
variable C24 equal v_F24+v_B[13]
|
||||
variable C25 equal v_F25+v_B[14]
|
||||
variable C26 equal v_F26+v_B[15]
|
||||
|
||||
variable C34 equal v_F34+v_B[16]
|
||||
variable C35 equal v_F35+v_B[17]
|
||||
variable C36 equal v_F36+v_B[18]
|
||||
|
||||
variable C45 equal v_F45+v_B[19]
|
||||
variable C46 equal v_F46+v_B[20]
|
||||
|
||||
variable C56 equal v_F56+v_B[21]
|
||||
|
||||
thermo ${nthermo}
|
||||
thermo 1500
|
||||
thermo_style custom step temp pe press density f_avt f_avp f_avpe v_F11 v_F22 v_F33 v_F44 v_F55 v_F66 v_F12 v_F13 v_F23 v_B[*8] v_B[12]
|
||||
|
||||
thermo_modify norm no
|
||||
|
||||
run ${nrun}
|
||||
run 150000
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.803 | 3.803 | 3.803 Mbytes
|
||||
Step Temp PotEng Press Density f_avt f_avp f_avpe v_F11 v_F22 v_F33 v_F44 v_F55 v_F66 v_F12 v_F13 v_F23 v_B[1] v_B[2] v_B[3] v_B[4] v_B[5] v_B[6] v_B[7] v_B[8] v_B[12]
|
||||
0 1409.2705 -887.74266 -595.80958 2.2938491 0 0 0 -0 -0 -0 -0 -0 -0 -0 -0 -0 0 0 0 0 0 0 0 0 0
|
||||
1500 1543.955 -894.59564 829.29754 2.2938491 1479.8455 -272.48983 -4.1286994 -9.8546328 -7.6109829 -6.9399455 -42.917041 -50.311599 -54.999307 -2.1718852 -0.37897892 0.021065401 136.52661 136.57057 136.8112 99.817258 99.81304 99.70618 74.718855 74.984867 74.922489
|
||||
3000 1533.4697 -891.05441 1291.5832 2.2938491 1482.4036 -135.16653 -4.130281 -8.5756153 -7.6746515 -7.0427547 -50.764257 -49.209172 -60.778328 -1.3700831 -0.4568356 0.20721573 136.58667 136.70561 136.69409 99.903478 99.76887 99.847801 74.700603 74.769035 74.913031
|
||||
4500 1559.2333 -895.95898 -169.5185 2.2938491 1481.5554 110.86891 -4.1325482 -8.0338125 -7.6953586 -7.3762168 -53.430221 -48.29504 -54.657257 -1.3016296 -1.0260182 -0.045906996 136.84569 136.91821 136.90927 100.0598 99.901964 100.07314 74.813284 74.723978 74.90986
|
||||
6000 1417.6434 -891.85991 84.448937 2.2938491 1480.5364 -26.042555 -4.130823 -8.2176554 -7.6691593 -7.5195046 -54.897719 -45.58593 -53.146497 -1.1159385 -0.4148108 -0.34277881 136.73272 136.74579 136.70656 99.899987 99.788575 99.91922 74.858104 74.751356 74.877807
|
||||
7500 1521.8549 -890.45085 -1986.131 2.2938491 1478.7883 -63.188659 -4.131248 -7.9884217 -7.5621903 -7.6827376 -53.505647 -51.167165 -54.069643 -1.0788226 -0.72907125 -0.40595255 136.65015 136.58541 136.66316 99.849936 99.770641 99.833465 74.762105 74.749673 74.793725
|
||||
9000 1481.1098 -893.58876 -302.11196 2.2938491 1480.8996 -86.706608 -4.1308352 -7.8504102 -7.4016325 -7.7875364 -52.129057 -50.748636 -55.590171 -1.0423024 -1.0411667 -0.42332136 136.61748 136.54744 136.63721 99.806859 99.750078 99.824904 74.793868 74.742871 74.75755
|
||||
10500 1602.1539 -891.59953 -120.50983 2.2938491 1481.8078 -58.72234 -4.1309965 -7.979615 -7.4378227 -7.6187667 -51.499039 -50.360191 -52.483908 -0.79006562 -0.97184735 -0.42288111 136.62376 136.57134 136.65198 99.809774 99.788741 99.818781 74.780283 74.754346 74.752685
|
||||
12000 1419.1584 -891.48511 -357.00507 2.2938491 1482.0565 -52.541967 -4.1307476 -7.8017302 -7.3965439 -7.5326968 -51.907957 -50.643325 -53.453282 -0.84401937 -1.0517326 -0.54021711 136.58968 136.54882 136.65563 99.810907 99.792391 99.770152 74.770444 74.788526 74.767629
|
||||
13500 1349.3981 -893.65888 15.31558 2.2938491 1481.1263 -55.35676 -4.1307105 -7.5797633 -7.3093859 -7.5484467 -52.298219 -49.804373 -54.555982 -0.8242492 -1.0633311 -0.58879705 136.59553 136.58666 136.66121 99.806084 99.807326 99.79773 74.783157 74.799104 74.776677
|
||||
15000 1572.7545 -888.05032 -1167.1259 2.2938491 1481.1845 -44.051939 -4.1307308 -7.4870604 -7.3959358 -7.7984973 -53.846519 -49.850023 -54.449806 -0.80437631 -0.98162577 -0.67631044 136.6089 136.60586 136.63322 99.804941 99.816756 99.807316 74.799246 74.79994 74.774964
|
||||
16500 1476.3559 -894.13606 -141.71585 2.2938491 1481.9977 -57.149347 -4.1305532 -7.3563308 -7.7377027 -7.7801895 -55.418093 -50.432917 -55.092322 -0.75882435 -0.91155917 -0.8012947 136.60588 136.59648 136.64052 99.783788 99.813543 99.811844 74.796195 74.795566 74.759748
|
||||
18000 1385.3464 -894.17196 -453.51135 2.2938491 1482.2841 -41.202526 -4.1305936 -7.4001985 -7.9100844 -7.7977726 -55.828868 -51.190641 -56.146338 -0.80951377 -0.88498405 -0.95870035 136.60877 136.58913 136.64391 99.807809 99.807278 99.804971 74.795414 74.787039 74.770228
|
||||
19500 1459.0464 -891.56293 -583.43289 2.2938491 1481.6087 -80.19681 -4.1305727 -7.503849 -7.832224 -8.0680015 -55.621765 -52.943951 -55.834411 -0.84395931 -0.92355108 -1.0598691 136.57225 136.54527 136.59315 99.781928 99.757893 99.808931 74.802468 74.747248 74.742414
|
||||
21000 1425.7724 -893.96346 -2476.1354 2.2938491 1480.7898 -80.510469 -4.1307098 -7.5517651 -7.7540688 -8.1263923 -55.676836 -51.985142 -57.190698 -0.79979707 -0.82062764 -0.96974038 136.62238 136.56316 136.58301 99.770462 99.774612 99.833221 74.817335 74.767434 74.729171
|
||||
22500 1478.3908 -893.03263 356.73894 2.2938491 1481.8216 -56.608103 -4.1307548 -7.5171851 -7.7473191 -8.1531481 -55.174277 -52.991179 -56.943478 -0.83236889 -0.86233325 -0.84237825 136.63109 136.54755 136.58015 99.768999 99.789091 99.834769 74.805682 74.762367 74.709251
|
||||
24000 1559.2834 -895.0061 408.35518 2.2938491 1481.7034 -50.365601 -4.1310012 -7.4371076 -7.6686437 -8.0973363 -55.391365 -53.957438 -56.758804 -0.75624259 -0.7712068 -0.79151732 136.63369 136.569 136.62933 99.801995 99.811857 99.834171 74.784642 74.764728 74.726548
|
||||
25500 1418.8679 -900.05172 1038.8634 2.2938491 1481.7117 -34.795555 -4.1311417 -7.3525995 -7.6549985 -8.0932453 -55.209186 -54.850159 -56.555154 -0.76945854 -0.80520239 -0.87729866 136.65191 136.56496 136.6234 99.797985 99.83181 99.845733 74.777288 74.761405 74.70467
|
||||
27000 1337.6729 -892.54371 -1223.1078 2.2938491 1481.7999 -6.868253 -4.1314105 -7.4344069 -7.670465 -8.0748588 -55.642919 -54.694351 -56.043818 -0.84229089 -0.85050448 -0.8848331 136.69353 136.58737 136.65353 99.816588 99.854571 99.87065 74.779124 74.767968 74.713918
|
||||
28500 1428.3391 -890.39992 1637.2396 2.2938491 1481.456 -5.7648513 -4.1315226 -7.401319 -7.6104928 -8.0522046 -55.924803 -54.963031 -55.354755 -0.80198132 -0.78513105 -0.89948604 136.66669 136.57056 136.6591 99.824707 99.851902 99.853954 74.769147 74.764532 74.720065
|
||||
30000 1610.749 -892.10736 579.88182 2.2938491 1480.9008 6.256216 -4.1316122 -7.4537451 -7.5486694 -7.9515037 -56.204342 -55.065875 -55.139775 -0.83945753 -0.80897524 -0.84944598 136.67155 136.59361 136.64942 99.830699 99.848762 99.869963 74.777778 74.755753 74.718528
|
||||
31500 1424.0387 -892.82589 -1088.8668 2.2938491 1480.8612 27.560648 -4.1318123 -7.4239872 -7.5434979 -7.8962752 -56.813306 -55.891849 -55.592699 -0.90786211 -0.78634826 -0.89364109 136.67764 136.59992 136.66244 99.844569 99.867062 99.872844 74.758315 74.7448 74.710189
|
||||
33000 1608.6242 -892.4438 2546.9882 2.2938491 1481.6562 47.051547 -4.1316992 -7.4646486 -7.5038235 -7.8961468 -57.865394 -55.375621 -56.027867 -0.8910679 -0.84053561 -0.89582173 136.68768 136.59732 136.67152 99.846034 99.880097 99.867468 74.752249 74.751739 74.710642
|
||||
34500 1459.0403 -892.25499 551.36057 2.2938491 1482.1308 44.660322 -4.1317055 -7.4352078 -7.5237108 -7.8649773 -58.468947 -55.357512 -55.779494 -0.84115908 -0.77476537 -0.87458546 136.66595 136.59551 136.65084 99.839323 99.866733 99.8611 74.741493 74.738738 74.709871
|
||||
36000 1421.5526 -896.28506 -29.316911 2.2938491 1481.789 47.541032 -4.1318408 -7.3733107 -7.5190295 -7.8143454 -57.929804 -55.418333 -55.785571 -0.83611043 -0.73869976 -0.86057781 136.67194 136.61145 136.66484 99.85524 99.874475 99.868689 74.735031 74.73536 74.716839
|
||||
37500 1420.8916 -891.82782 -124.77618 2.2938491 1481.4989 50.677557 -4.1319034 -7.351484 -7.4418106 -7.8130188 -57.428955 -55.290755 -55.728856 -0.79501628 -0.76420281 -0.87517695 136.6581 136.61188 136.65931 99.8659 99.870608 99.861288 74.723088 74.734658 74.717
|
||||
39000 1419.8533 -891.85187 775.65186 2.2938491 1481.3759 61.485208 -4.1320474 -7.3143703 -7.3968445 -7.781877 -57.264431 -55.699481 -55.805103 -0.76748846 -0.78919404 -0.83311458 136.66482 136.61272 136.64292 99.859449 99.871369 99.879933 74.724309 74.716924 74.690243
|
||||
40500 1618.5121 -891.22453 478.34407 2.2938491 1481.7031 51.968148 -4.1319722 -7.2819086 -7.5511556 -7.7257743 -57.306557 -55.743925 -56.312823 -0.83338334 -0.78815013 -0.80988519 136.65567 136.58905 136.64007 99.843268 99.870939 99.865104 74.716829 74.725634 74.69278
|
||||
42000 1532.044 -890.39164 1505.0844 2.2938491 1482.0334 59.439461 -4.1318795 -7.2758088 -7.601243 -7.6989373 -57.29647 -55.736173 -55.983442 -0.84537078 -0.77684239 -0.7910269 136.65858 136.5908 136.64401 99.845607 99.869513 99.867281 74.724164 74.732279 74.699567
|
||||
43500 1390.2967 -890.21856 1078.0917 2.2938491 1482.3754 56.694555 -4.1317225 -7.2485872 -7.568553 -7.7195095 -57.819566 -55.528042 -55.848214 -0.82149712 -0.82258095 -0.75292757 136.66772 136.57379 136.65372 99.83762 99.882723 99.854263 74.72191 74.747558 74.704137
|
||||
45000 1427.5782 -892.18995 -564.57357 2.2938491 1482.0054 64.751105 -4.1319259 -7.2234655 -7.5860705 -7.6146702 -57.745852 -56.095471 -55.618665 -0.77244466 -0.77811125 -0.75729958 136.66838 136.59611 136.6615 99.853922 99.886483 99.864469 74.715773 74.736269 74.702744
|
||||
46500 1457.907 -890.87371 1296.2125 2.2938491 1481.9658 74.963993 -4.1319725 -7.2288448 -7.5807903 -7.6640053 -57.821382 -55.848166 -55.521503 -0.80230061 -0.78832769 -0.77589289 136.69039 136.61343 136.68259 99.862454 99.896917 99.881487 74.726406 74.741295 74.710053
|
||||
48000 1526.0771 -895.53336 951.53234 2.2938491 1481.7295 84.065637 -4.1320813 -7.2137393 -7.545201 -7.6839878 -57.914627 -55.591336 -55.900718 -0.79496608 -0.78179316 -0.79496022 136.6987 136.62461 136.70778 99.879775 99.908913 99.883958 74.71782 74.746229 74.714358
|
||||
49500 1657.943 -890.09268 424.53616 2.2938491 1481.5972 95.06808 -4.1322261 -7.2312162 -7.5609924 -7.6933969 -58.460164 -55.614895 -55.68435 -0.7539777 -0.78036417 -0.84398343 136.70672 136.6326 136.70523 99.887231 99.910615 99.890981 74.711921 74.735306 74.70572
|
||||
51000 1517.8791 -894.6926 1412.5634 2.2938491 1481.8411 91.241557 -4.1321301 -7.2856849 -7.554417 -7.6852066 -58.824904 -55.906732 -55.722124 -0.72652169 -0.74459334 -0.824857 136.70149 136.63447 136.70155 99.892122 99.901377 99.890263 74.713234 74.73149 74.710717
|
||||
52500 1546.6245 -895.29958 181.50897 2.2938491 1482.1091 82.209025 -4.132121 -7.2711566 -7.5656939 -7.6600316 -58.75721 -55.971266 -55.724274 -0.72068642 -0.74174146 -0.81673789 136.68292 136.62513 136.69226 99.883717 99.900635 99.877994 74.704983 74.724386 74.708085
|
||||
54000 1432.5143 -892.33522 -1007.7153 2.2938491 1481.7799 82.064986 -4.1320527 -7.2297435 -7.5532463 -7.5873553 -58.769531 -56.753962 -55.320358 -0.69093494 -0.71376103 -0.8266532 136.66681 136.62772 136.68861 99.880916 99.890283 99.87535 74.709314 74.72301 74.713722
|
||||
55500 1525.2554 -890.36734 1294.5154 2.2938491 1481.5565 85.222591 -4.1321435 -7.2322453 -7.5028572 -7.5979369 -58.470473 -56.91003 -54.983461 -0.67325171 -0.68237059 -0.82452296 136.68218 136.64126 136.71384 99.888262 99.903988 99.885655 74.709774 74.736014 74.716975
|
||||
57000 1480.851 -891.41709 -148.33291 2.2938491 1481.401 80.316901 -4.1321436 -7.262647 -7.5256821 -7.6034232 -58.185727 -56.55166 -54.966948 -0.69905198 -0.64380996 -0.84814546 136.677 136.64844 136.7165 99.891933 99.904202 99.884534 74.70914 74.736681 74.716403
|
||||
58500 1546.9102 -892.66057 1089.3405 2.2938491 1481.4299 78.801721 -4.1321113 -7.276498 -7.5191946 -7.617463 -58.32857 -56.257777 -54.959089 -0.67949464 -0.65491266 -0.85310199 136.67479 136.64503 136.70605 99.885427 99.899987 99.884663 74.714168 74.737379 74.714314
|
||||
60000 1485.6648 -893.08278 -428.03608 2.2938491 1481.7631 79.689946 -4.1321441 -7.2552452 -7.5131486 -7.57811 -58.354213 -56.020669 -55.063017 -0.69757949 -0.6589713 -0.84658488 136.67189 136.63503 136.69828 99.877882 99.900844 99.87896 74.707924 74.735972 74.703597
|
||||
61500 1495.0662 -890.78023 1028.7889 2.2938491 1481.9678 75.884372 -4.1320422 -7.2080989 -7.5371914 -7.5381901 -58.053737 -56.190462 -55.148238 -0.69885347 -0.63670212 -0.87555185 136.65839 136.62158 136.68603 99.869396 99.894708 99.868716 74.704861 74.735992 74.700569
|
||||
63000 1409.6818 -887.95961 -1304.652 2.2938491 1482.3126 76.410022 -4.1319825 -7.2523905 -7.5152373 -7.5536513 -58.73159 -56.137578 -54.799791 -0.73461753 -0.67809249 -0.88492027 136.65593 136.62329 136.67831 99.868652 99.888176 99.869266 74.703693 74.730048 74.701284
|
||||
64500 1582.31 -895.49087 1119.2594 2.2938491 1482.1186 66.626242 -4.1320087 -7.2521942 -7.5234826 -7.5594736 -58.305867 -56.601233 -54.537783 -0.7563263 -0.68942681 -0.89444015 136.64507 136.61842 136.66703 99.860683 99.882098 99.86589 74.702368 74.723763 74.693042
|
||||
66000 1468.6429 -891.90582 -773.99786 2.2938491 1482.414 56.160228 -4.1318961 -7.2436172 -7.5080588 -7.5819411 -57.982694 -56.370777 -54.739699 -0.75092608 -0.69652428 -0.90242579 136.62154 136.60352 136.65359 99.85017 99.872559 99.849715 74.698926 74.716783 74.691294
|
||||
67500 1592.9841 -894.17166 -373.28608 2.2938491 1482.4608 66.22665 -4.1319088 -7.2020048 -7.5343208 -7.6502267 -57.737091 -56.058804 -54.410576 -0.74973866 -0.71379313 -0.92874192 136.61811 136.60579 136.64811 99.851858 99.868577 99.85379 74.695471 74.703568 74.688361
|
||||
69000 1451.6708 -892.24332 -42.454938 2.2938491 1482.3952 64.462379 -4.1318409 -7.2084429 -7.5095889 -7.6621307 -58.007656 -55.977537 -54.39909 -0.74311576 -0.67139652 -0.91195038 136.63393 136.60861 136.63564 99.845601 99.865271 99.865085 74.704656 74.707684 74.682318
|
||||
70500 1541.8751 -890.84273 603.87446 2.2938491 1482.1352 69.651346 -4.1319184 -7.1867148 -7.4795063 -7.6774435 -57.597661 -55.972955 -54.365809 -0.72507444 -0.63500349 -0.909513 136.63512 136.60177 136.63362 99.845987 99.867527 99.865623 74.698143 74.701585 74.674848
|
||||
72000 1469.8975 -890.17779 -712.95338 2.2938491 1482.2905 73.091503 -4.1319489 -7.1766057 -7.4591194 -7.660856 -57.657616 -55.981892 -54.095734 -0.71782602 -0.61875736 -0.91469335 136.63573 136.60382 136.63383 99.845901 99.869082 99.866108 74.699376 74.701787 74.672946
|
||||
73500 1571.7762 -894.46891 1835.3759 2.2938491 1482.42 84.062922 -4.1319557 -7.2310516 -7.4816168 -7.6691216 -57.820079 -55.90879 -54.134789 -0.73871067 -0.64971193 -0.93750027 136.63865 136.60893 136.64184 99.848872 99.876734 99.869374 74.696526 74.703769 74.671271
|
||||
75000 1668.0665 -889.10379 319.58734 2.2938491 1482.5795 91.590228 -4.1319353 -7.2136142 -7.4546526 -7.6863632 -57.99287 -55.973671 -54.462176 -0.7272861 -0.64541622 -0.9505418 136.64301 136.61457 136.65062 99.855439 99.877747 99.869599 74.701819 74.706548 74.682155
|
||||
76500 1660.1105 -891.61038 2128.1078 2.2938491 1482.4578 91.208675 -4.1318581 -7.2797412 -7.5002006 -7.6971338 -58.256724 -55.882133 -54.72244 -0.74105804 -0.65844257 -0.98078027 136.64403 136.6142 136.65487 99.855009 99.878188 99.868938 74.703354 74.70937 74.68632
|
||||
78000 1551.7441 -890.77214 -121.70935 2.2938491 1482.3519 85.597023 -4.1317377 -7.2689985 -7.4957494 -7.7185745 -58.313372 -56.092493 -54.841116 -0.75183521 -0.65377647 -0.97014055 136.62932 136.61045 136.63974 99.849688 99.867005 99.861641 74.698504 74.705574 74.688265
|
||||
79500 1451.11 -892.82037 -632.95505 2.2938491 1482.3476 87.575027 -4.1317651 -7.2403953 -7.4775336 -7.6689122 -58.32666 -56.035227 -54.817357 -0.72487208 -0.63508667 -0.96802939 136.62952 136.60836 136.63433 99.846727 99.865255 99.865022 74.698105 74.698515 74.685562
|
||||
81000 1497.4722 -891.00907 -173.43837 2.2938491 1482.3832 86.788447 -4.1317009 -7.270206 -7.4485143 -7.6702474 -58.081079 -55.896158 -54.762508 -0.72740498 -0.65433219 -0.95969011 136.62378 136.60331 136.63421 99.844906 99.86253 99.858317 74.695022 74.698559 74.689157
|
||||
82500 1555.7129 -892.58366 1904.2361 2.2938491 1482.3558 93.090261 -4.1317057 -7.2690799 -7.4631718 -7.7113864 -58.043005 -56.089191 -54.702244 -0.74777178 -0.68581389 -1.0039008 136.62292 136.59848 136.6349 99.844402 99.867354 99.856268 74.688752 74.699686 74.686532
|
||||
84000 1567.5762 -893.4426 1395.2965 2.2938491 1482.5162 94.678844 -4.1316985 -7.2414617 -7.4514971 -7.7059415 -57.823672 -56.159106 -54.697355 -0.73591992 -0.67263169 -0.99293636 136.62485 136.60365 136.63538 99.84546 99.868588 99.859502 74.694287 74.699557 74.688432
|
||||
85500 1432.2278 -889.0106 -1377.5411 2.2938491 1482.3155 93.438709 -4.1317406 -7.2231164 -7.4908049 -7.7049396 -57.502557 -56.145262 -54.63067 -0.75954036 -0.65582508 -1.0183515 136.6309 136.61047 136.64107 99.849588 99.871028 99.864254 74.699439 74.70335 74.691002
|
||||
87000 1460.2447 -891.89246 -0.80016568 2.2938491 1482.3382 88.386804 -4.1316936 -7.2264011 -7.5056543 -7.709398 -57.406671 -55.971898 -54.886302 -0.74942793 -0.65651161 -1.0146109 136.6237 136.59887 136.63315 99.842443 99.867697 99.856739 74.697165 74.70443 74.683402
|
||||
88500 1440.2891 -893.33008 524.68194 2.2938491 1482.3143 88.757788 -4.1317107 -7.2539574 -7.5019633 -7.6970553 -57.100672 -56.001078 -54.967854 -0.72231568 -0.67329128 -1.0062405 136.62754 136.60076 136.63746 99.841603 99.871714 99.857299 74.700219 74.708928 74.688224
|
||||
90000 1516.1386 -896.83736 514.25183 2.2938491 1482.4324 93.624187 -4.1316721 -7.2661783 -7.4872817 -7.6621711 -57.153939 -55.675044 -55.038702 -0.71162973 -0.65640585 -0.9901763 136.62634 136.5973 136.63636 99.840724 99.872434 99.853565 74.696616 74.71085 74.68682
|
||||
91500 1607.5754 -891.45362 -335.12175 2.2938491 1482.3634 96.295552 -4.1317168 -7.2512482 -7.4855921 -7.6563828 -57.333312 -55.871451 -54.885579 -0.71855253 -0.66451595 -0.9784755 136.62406 136.60485 136.63801 99.845387 99.869057 99.856498 74.69518 74.707799 74.689867
|
||||
93000 1460.9577 -891.0447 1910.5719 2.2938491 1482.5495 95.612581 -4.1316835 -7.2345819 -7.4872574 -7.6900538 -57.577838 -55.778305 -55.190243 -0.72452799 -0.67622846 -0.95134216 136.6155 136.58928 136.6336 99.838615 99.867719 99.849452 74.687208 74.706541 74.685971
|
||||
94500 1470.6227 -892.26051 270.39634 2.2938491 1482.5672 94.112066 -4.1317045 -7.2341279 -7.4928727 -7.6545536 -57.426957 -56.064962 -55.047123 -0.70451968 -0.67591615 -0.92282964 136.61646 136.59089 136.64185 99.840845 99.870383 99.849979 74.688749 74.709584 74.686957
|
||||
96000 1761.7597 -889.19794 2653.3494 2.2938491 1482.3672 85.211301 -4.1316762 -7.2539691 -7.4631657 -7.6913375 -57.327731 -55.963801 -55.013515 -0.71090453 -0.69574107 -0.92155635 136.60972 136.58428 136.62883 99.832904 99.864366 99.847749 74.688857 74.708236 74.682281
|
||||
97500 1481.5876 -894.20788 -389.53494 2.2938491 1482.2533 89.07951 -4.1317073 -7.25095 -7.4753287 -7.6606804 -57.47475 -56.096252 -55.158143 -0.71560129 -0.68873446 -0.93406162 136.61564 136.58736 136.63462 99.838049 99.868876 99.848771 74.686838 74.711562 74.683471
|
||||
99000 1495.5155 -891.01063 1680.8863 2.2938491 1482.2267 97.208165 -4.1317016 -7.277595 -7.5192558 -7.6344538 -57.476542 -56.383856 -54.882305 -0.74400485 -0.68726404 -0.94799728 136.61907 136.59346 136.63796 99.842727 99.870409 99.853088 74.685523 74.708843 74.684813
|
||||
100500 1467.1581 -889.95317 242.60103 2.2938491 1481.9829 97.224982 -4.1317571 -7.252584 -7.5076801 -7.6611416 -57.552637 -56.14004 -55.018801 -0.75385025 -0.69209438 -0.94398412 136.6207 136.60141 136.63777 99.846229 99.86929 99.857689 74.69078 74.705759 74.687925
|
||||
102000 1613.876 -891.23745 1375.2231 2.2938491 1481.8918 94.379877 -4.1317123 -7.2522696 -7.490171 -7.6514314 -57.635642 -55.888914 -54.994388 -0.75241502 -0.68960669 -0.91645246 136.62344 136.60488 136.63347 99.847338 99.865247 99.856123 74.695679 74.707583 74.693448
|
||||
103500 1366.8885 -892.68641 -434.73129 2.2938491 1481.866 97.233875 -4.1317222 -7.2341862 -7.4693846 -7.6427203 -57.848484 -55.98048 -55.261348 -0.74622204 -0.68309934 -0.92443719 136.62181 136.61267 136.63941 99.856541 99.863371 99.859527 74.696212 74.702525 74.694062
|
||||
105000 1566.8173 -889.64302 52.134848 2.2938491 1481.9555 94.617908 -4.131708 -7.2078092 -7.490984 -7.6511905 -57.877166 -55.970863 -55.392031 -0.74617361 -0.69517832 -0.94219586 136.62317 136.61282 136.63557 99.853702 99.862156 99.858588 74.697837 74.703415 74.693222
|
||||
106500 1510.7795 -891.83105 912.04973 2.2938491 1481.9273 94.050693 -4.1317245 -7.2274362 -7.4958029 -7.6473799 -57.9481 -55.855934 -55.405593 -0.7612426 -0.70193323 -0.94170435 136.61865 136.60991 136.63015 99.851136 99.858763 99.857942 74.697833 74.700173 74.690954
|
||||
108000 1455.2205 -886.40658 557.80643 2.2938491 1481.8672 90.932719 -4.131639 -7.2156616 -7.5140992 -7.6592343 -57.875096 -56.121921 -55.441901 -0.77520355 -0.7082224 -0.95332709 136.61521 136.60854 136.62307 99.844819 99.853589 99.857619 74.706032 74.702008 74.690719
|
||||
109500 1591.694 -890.12115 2111.7582 2.2938491 1481.9081 90.818335 -4.1316826 -7.2099875 -7.5036851 -7.6146732 -57.901962 -56.080481 -55.335907 -0.77541222 -0.70215363 -0.94640585 136.62449 136.62284 136.63316 99.852345 99.858242 99.864241 74.712062 74.706711 74.695773
|
||||
111000 1401.5464 -889.70209 -1162.998 2.2938491 1481.8995 90.785361 -4.1317103 -7.2232569 -7.4975842 -7.6122167 -57.814589 -56.145176 -55.237091 -0.77101386 -0.71297505 -0.93787376 136.62319 136.62624 136.63278 99.855678 99.855147 99.865946 74.710261 74.703628 74.698218
|
||||
112500 1661.4542 -893.40947 3577.1279 2.2938491 1482.0712 91.936529 -4.1316922 -7.2363752 -7.490673 -7.6041227 -57.793279 -56.031961 -55.425678 -0.76646862 -0.71410904 -0.9310629 136.61332 136.62225 136.62704 99.856804 99.84979 99.862862 74.707371 74.696176 74.697236
|
||||
114000 1547.0639 -887.44417 1477.9344 2.2938491 1482.0257 92.747503 -4.131727 -7.2300662 -7.4797162 -7.5970492 -57.853023 -55.961882 -55.370161 -0.75229192 -0.6895434 -0.93030859 136.61656 136.62515 136.62686 99.855862 99.853722 99.86337 74.71008 74.698813 74.695278
|
||||
115500 1439.5189 -890.25524 1449.2504 2.2938491 1482.1027 93.092922 -4.1317311 -7.2248464 -7.4844791 -7.577668 -57.724672 -55.908203 -55.477058 -0.75703148 -0.69213445 -0.93063769 136.61287 136.62652 136.63064 99.861066 99.855191 99.860674 74.707263 74.699878 74.698782
|
||||
117000 1484.5557 -888.52105 62.875599 2.2938491 1481.939 88.920925 -4.1316902 -7.2401277 -7.4688263 -7.5738313 -57.623793 -55.827804 -55.470646 -0.7670686 -0.70720567 -0.94065827 136.61043 136.62028 136.62637 99.856362 99.852679 99.856577 74.7054 74.702523 74.700062
|
||||
118500 1544.5557 -897.27305 290.28551 2.2938491 1482.0321 82.378509 -4.1316258 -7.2550568 -7.4962409 -7.6069951 -57.791253 -55.82989 -55.246167 -0.7749151 -0.72530054 -0.96204389 136.60394 136.61474 136.6218 99.851596 99.848741 99.849294 74.707077 74.705425 74.700726
|
||||
120000 1478.3947 -892.7268 -577.38167 2.2938491 1481.8729 84.389547 -4.1316655 -7.2406756 -7.4760807 -7.571379 -57.99213 -55.95264 -55.45397 -0.77057679 -0.71238268 -0.94097166 136.60946 136.62355 136.62508 99.855739 99.849821 99.856483 74.708864 74.703347 74.704105
|
||||
121500 1529.2571 -890.35258 214.27253 2.2938491 1481.8862 79.172239 -4.131618 -7.2321448 -7.4640098 -7.5859318 -57.999026 -55.743602 -55.374383 -0.76556556 -0.72763717 -0.94266473 136.60096 136.62176 136.61876 99.853547 99.843769 99.850416 74.711419 74.702896 74.703593
|
||||
123000 1592.6338 -895.89179 1618.5405 2.2938491 1481.8996 82.460382 -4.1316142 -7.2304535 -7.4384951 -7.5700086 -57.853634 -55.668494 -55.236154 -0.75305506 -0.73385059 -0.93874018 136.59877 136.61927 136.61316 99.852817 99.840785 99.851696 74.710721 74.698867 74.700648
|
||||
124500 1481.1564 -896.96342 324.3934 2.2938491 1481.8895 85.319881 -4.1316244 -7.2264693 -7.4227219 -7.5551714 -57.777484 -55.785962 -55.26024 -0.75234123 -0.73009637 -0.93269204 136.59932 136.61758 136.61173 99.852222 99.841031 99.851213 74.709885 74.698336 74.698938
|
||||
126000 1366.1089 -891.93997 -658.32428 2.2938491 1481.7226 78.355779 -4.1316207 -7.2488328 -7.4329154 -7.5647275 -57.916784 -55.857672 -55.218103 -0.76146388 -0.73488986 -0.92639796 136.5948 136.61742 136.60582 99.851304 99.835211 99.848225 74.709524 74.694785 74.702522
|
||||
127500 1505.7295 -893.82427 1963.9643 2.2938491 1481.8782 87.640052 -4.1316687 -7.277167 -7.4400402 -7.5639761 -57.931692 -55.857053 -55.327085 -0.77752365 -0.7559997 -0.93064472 136.60295 136.6295 136.61443 99.859242 99.841072 99.856065 74.711211 74.693396 74.703574
|
||||
129000 1544.571 -892.03159 -527.07176 2.2938491 1482.0193 87.794364 -4.1316821 -7.2698344 -7.4346091 -7.5684319 -57.869829 -55.877329 -55.269055 -0.77585053 -0.73210247 -0.92680166 136.60317 136.63098 136.61634 99.86071 99.839607 99.856208 74.712198 74.695158 74.705047
|
||||
130500 1563.3858 -889.50411 -87.198132 2.2938491 1482.0526 81.485975 -4.1316493 -7.2663101 -7.4269998 -7.5691984 -57.836151 -55.897446 -55.110745 -0.7681867 -0.72744291 -0.91874044 136.59693 136.63004 136.61117 99.858337 99.836672 99.849979 74.711563 74.695134 74.708137
|
||||
132000 1553.6055 -896.15176 740.11093 2.2938491 1481.9674 80.783301 -4.1316735 -7.2824836 -7.4350446 -7.5489937 -57.950565 -55.829897 -55.147418 -0.79446196 -0.73309725 -0.92126843 136.59425 136.62943 136.61481 99.860995 99.838059 99.848436 74.708412 74.695423 74.708926
|
||||
133500 1385.0177 -892.27993 -907.20247 2.2938491 1481.8295 79.187393 -4.1316431 -7.2781202 -7.4600968 -7.5283409 -58.068566 -55.837667 -54.995174 -0.79075959 -0.72422066 -0.92463565 136.58806 136.62239 136.6053 99.858416 99.830029 99.847215 74.70793 74.690917 74.708181
|
||||
135000 1483.9097 -893.96772 -2166.9672 2.2938491 1481.8458 79.724142 -4.1316572 -7.2532514 -7.4529684 -7.5151627 -58.117754 -55.762813 -55.044672 -0.78734824 -0.71937479 -0.9191986 136.5908 136.62612 136.60205 99.856567 99.829771 99.850178 74.711435 74.688994 74.708456
|
||||
136500 1600.2522 -890.70516 609.13895 2.2938491 1481.92 83.006512 -4.1316674 -7.258606 -7.4315875 -7.5020899 -58.1938 -55.794999 -54.94864 -0.77941653 -0.72340994 -0.90867059 136.5924 136.62407 136.6027 99.858372 99.830876 99.850851 74.70873 74.687502 74.705977
|
||||
138000 1502.6753 -890.61112 391.94407 2.2938491 1482.0167 76.016016 -4.1316051 -7.2681189 -7.4332901 -7.5246594 -58.549025 -55.68375 -55.083251 -0.7721303 -0.73534454 -0.91398112 136.5902 136.61295 136.59058 99.848968 99.826477 99.845811 74.7088 74.685769 74.700689
|
||||
139500 1356.6079 -892.88412 443.66566 2.2938491 1482.1012 75.175931 -4.1315823 -7.272648 -7.4202164 -7.5435138 -58.430256 -55.645142 -55.177498 -0.77281637 -0.74277362 -0.90655462 136.58594 136.60941 136.58868 99.8471 99.825215 99.844524 74.704379 74.684246 74.698048
|
||||
141000 1536.8299 -891.3964 1488.9232 2.2938491 1482.1777 70.161617 -4.1315549 -7.2870883 -7.4331937 -7.5306099 -58.52421 -55.722214 -55.042544 -0.74933771 -0.74261337 -0.87760623 136.58324 136.61276 136.58989 99.849169 99.823054 99.843296 74.706773 74.681129 74.703048
|
||||
142500 1436.4404 -893.92271 574.36968 2.2938491 1482.0701 72.237377 -4.1316031 -7.2838066 -7.4093453 -7.5146661 -58.526669 -55.658527 -54.961371 -0.75069722 -0.74058553 -0.87613316 136.58937 136.61441 136.59146 99.848728 99.827923 99.846928 74.706061 74.681733 74.697755
|
||||
144000 1489.9179 -891.89057 874.84954 2.2938491 1482.1193 76.069588 -4.1316094 -7.2964678 -7.3973197 -7.5029947 -58.56494 -55.90659 -54.948484 -0.74022244 -0.75134582 -0.87359031 136.59283 136.61825 136.59298 99.85297 99.828592 99.848855 74.708201 74.681372 74.698936
|
||||
145500 1498.8873 -892.88995 -375.19001 2.2938491 1482.1293 78.637484 -4.1316333 -7.28757 -7.3758785 -7.5097553 -58.819672 -55.915661 -54.947745 -0.73771147 -0.76005783 -0.87268243 136.59805 136.62289 136.59468 99.853239 99.831254 99.853326 74.712898 74.684719 74.697923
|
||||
147000 1522.292 -888.44727 1193.3345 2.2938491 1482.274 82.096416 -4.1316355 -7.2628288 -7.3837513 -7.5079984 -58.864236 -55.949971 -55.052575 -0.72231418 -0.74804745 -0.87292368 136.60062 136.62844 136.59425 99.855419 99.831528 99.855082 74.715145 74.682637 74.701191
|
||||
148500 1570.9693 -893.72505 672.43585 2.2938491 1482.3953 88.359724 -4.1316418 -7.2884009 -7.3644359 -7.5112899 -58.807712 -55.988036 -55.099847 -0.72835513 -0.74530355 -0.87637008 136.60096 136.6326 136.59779 99.857791 99.834031 99.857841 74.715094 74.683359 74.70131
|
||||
150000 1449.0081 -891.81638 -714.54867 2.2938491 1482.3667 90.591195 -4.1316589 -7.3037214 -7.3497793 -7.5219215 -58.757005 -56.00609 -55.081797 -0.72611841 -0.75187625 -0.87207291 136.60564 136.63782 136.59487 99.857615 99.835445 99.86176 74.718484 74.683132 74.699142
|
||||
Loop time of 18.3423 on 4 procs for 150000 steps with 216 atoms
|
||||
|
||||
Performance: 541.227 ns/day, 0.044 hours/ns, 8177.811 timesteps/s
|
||||
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 12.192 | 12.302 | 12.366 | 2.0 | 67.07
|
||||
Neigh | 0.16441 | 0.16492 | 0.16576 | 0.1 | 0.90
|
||||
Comm | 2.4159 | 2.4795 | 2.5866 | 4.3 | 13.52
|
||||
Output | 0.0030494 | 0.0033533 | 0.0042086 | 0.9 | 0.02
|
||||
Modify | 3.1243 | 3.1322 | 3.1398 | 0.3 | 17.08
|
||||
Other | | 0.2608 | | | 1.42
|
||||
|
||||
Nlocal: 54 ave 54 max 54 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 334.75 ave 338 max 331 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1426.5 ave 1439 max 1408 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
|
||||
Total # of neighbors = 5706
|
||||
Ave neighs/atom = 26.416667
|
||||
Neighbor list builds = 2567
|
||||
Dangerous builds = 0
|
||||
|
||||
# Output final values
|
||||
|
||||
include final_output.in
|
||||
# Average moduli for cubic crystals
|
||||
|
||||
variable C11cubic equal (${C11}+${C22}+${C33})/3.0
|
||||
variable C11cubic equal (133.317541070292+${C22}+${C33})/3.0
|
||||
variable C11cubic equal (133.317541070292+133.303658933287+${C33})/3.0
|
||||
variable C11cubic equal (133.317541070292+133.303658933287+133.088561493082)/3.0
|
||||
variable C12cubic equal (${C12}+${C13}+${C23})/3.0
|
||||
variable C12cubic equal (73.9923654361203+${C13}+${C23})/3.0
|
||||
variable C12cubic equal (73.9923654361203+73.9312552589804+${C23})/3.0
|
||||
variable C12cubic equal (73.9923654361203+73.9312552589804+73.8270687089798)/3.0
|
||||
variable C44cubic equal (${C44}+${C55}+${C66})/3.0
|
||||
variable C44cubic equal (43.1084188147025+${C55}+${C66})/3.0
|
||||
variable C44cubic equal (43.1084188147025+45.8371646999798+${C66})/3.0
|
||||
variable C44cubic equal (43.1084188147025+45.8371646999798+46.7877718062386)/3.0
|
||||
|
||||
variable bulkmodulus equal (${C11cubic}+2*${C12cubic})/3.0
|
||||
variable bulkmodulus equal (133.236587165554+2*${C12cubic})/3.0
|
||||
variable bulkmodulus equal (133.236587165554+2*73.9168964680268)/3.0
|
||||
variable shearmodulus1 equal ${C44cubic}
|
||||
variable shearmodulus1 equal 45.2444517736403
|
||||
variable shearmodulus2 equal (${C11cubic}-${C12cubic})/2.0
|
||||
variable shearmodulus2 equal (133.236587165554-${C12cubic})/2.0
|
||||
variable shearmodulus2 equal (133.236587165554-73.9168964680268)/2.0
|
||||
variable poissonratio equal 1.0/(1.0+${C11cubic}/${C12cubic})
|
||||
variable poissonratio equal 1.0/(1.0+133.236587165554/${C12cubic})
|
||||
variable poissonratio equal 1.0/(1.0+133.236587165554/73.9168964680268)
|
||||
|
||||
# For Stillinger-Weber silicon, the analytical results
|
||||
# are known to be (E. R. Cowley, 1988):
|
||||
# C11 = 151.4 GPa
|
||||
# C12 = 76.4 GPa
|
||||
# C44 = 56.4 GPa
|
||||
|
||||
#print "========================================="
|
||||
#print "Components of the Elastic Constant Tensor"
|
||||
#print "========================================="
|
||||
|
||||
print "Elastic Constant C11 = ${C11} ${cunits}"
|
||||
Elastic Constant C11 = 133.317541070292 GPa
|
||||
print "Elastic Constant C22 = ${C22} ${cunits}"
|
||||
Elastic Constant C22 = 133.303658933287 GPa
|
||||
print "Elastic Constant C33 = ${C33} ${cunits}"
|
||||
Elastic Constant C33 = 133.088561493082 GPa
|
||||
|
||||
print "Elastic Constant C12 = ${C12} ${cunits}"
|
||||
Elastic Constant C12 = 73.9923654361203 GPa
|
||||
print "Elastic Constant C13 = ${C13} ${cunits}"
|
||||
Elastic Constant C13 = 73.9312552589804 GPa
|
||||
print "Elastic Constant C23 = ${C23} ${cunits}"
|
||||
Elastic Constant C23 = 73.8270687089798 GPa
|
||||
|
||||
print "Elastic Constant C44 = ${C44} ${cunits}"
|
||||
Elastic Constant C44 = 43.1084188147025 GPa
|
||||
print "Elastic Constant C55 = ${C55} ${cunits}"
|
||||
Elastic Constant C55 = 45.8371646999798 GPa
|
||||
print "Elastic Constant C66 = ${C66} ${cunits}"
|
||||
Elastic Constant C66 = 46.7877718062386 GPa
|
||||
|
||||
print "Elastic Constant C14 = ${C14} ${cunits}"
|
||||
Elastic Constant C14 = 0.0767019895461112 GPa
|
||||
print "Elastic Constant C15 = ${C15} ${cunits}"
|
||||
Elastic Constant C15 = 0.160081312432549 GPa
|
||||
print "Elastic Constant C16 = ${C16} ${cunits}"
|
||||
Elastic Constant C16 = -0.0672322473606912 GPa
|
||||
|
||||
print "Elastic Constant C24 = ${C24} ${cunits}"
|
||||
Elastic Constant C24 = -0.0980703737031021 GPa
|
||||
print "Elastic Constant C25 = ${C25} ${cunits}"
|
||||
Elastic Constant C25 = 0.425094496914652 GPa
|
||||
print "Elastic Constant C26 = ${C26} ${cunits}"
|
||||
Elastic Constant C26 = -0.061665192022258 GPa
|
||||
|
||||
print "Elastic Constant C34 = ${C34} ${cunits}"
|
||||
Elastic Constant C34 = -0.0939770954478323 GPa
|
||||
print "Elastic Constant C35 = ${C35} ${cunits}"
|
||||
Elastic Constant C35 = 0.10019558502976 GPa
|
||||
print "Elastic Constant C36 = ${C36} ${cunits}"
|
||||
Elastic Constant C36 = 0.246165012383149 GPa
|
||||
|
||||
print "Elastic Constant C45 = ${C45} ${cunits}"
|
||||
Elastic Constant C45 = 0.451034755300606 GPa
|
||||
print "Elastic Constant C46 = ${C46} ${cunits}"
|
||||
Elastic Constant C46 = 0.53971304682664 GPa
|
||||
print "Elastic Constant C56 = ${C56} ${cunits}"
|
||||
Elastic Constant C56 = -0.243078648160722 GPa
|
||||
|
||||
print "========================================="
|
||||
=========================================
|
||||
print "Average properties for a cubic crystal"
|
||||
Average properties for a cubic crystal
|
||||
print "========================================="
|
||||
=========================================
|
||||
|
||||
print "Bulk Modulus = ${bulkmodulus} ${cunits}"
|
||||
Bulk Modulus = 93.6901267005359 GPa
|
||||
print "Shear Modulus 1 = ${shearmodulus1} ${cunits}"
|
||||
Shear Modulus 1 = 45.2444517736403 GPa
|
||||
print "Shear Modulus 2 = ${shearmodulus2} ${cunits}"
|
||||
Shear Modulus 2 = 29.6598453487636 GPa
|
||||
print "Poisson Ratio = ${poissonratio}"
|
||||
Poisson Ratio = 0.356821884775895
|
||||
|
||||
# summarize sampling protocol
|
||||
|
||||
variable tmp equal atoms
|
||||
print "Number of atoms = ${tmp}"
|
||||
Number of atoms = 216
|
||||
print "Stress sampling interval = ${nevery}"
|
||||
Stress sampling interval = 10
|
||||
variable tmp equal ${nrun}/${nevery}
|
||||
variable tmp equal 150000/${nevery}
|
||||
variable tmp equal 150000/10
|
||||
print "Stress sample count = ${tmp}"
|
||||
Stress sample count = 15000
|
||||
print "Born sampling interval = ${neveryborn}"
|
||||
Born sampling interval = 100
|
||||
variable tmp equal ${nrun}/${neveryborn}
|
||||
variable tmp equal 150000/${neveryborn}
|
||||
variable tmp equal 150000/100
|
||||
print "Born sample count = ${tmp}"
|
||||
Born sample count = 1500
|
||||
Total wall time: 0:00:19
|
||||
662
examples/ELASTIC_T/BORN_MATRIX/Silicon/log.16May22.tri.g++.4
Normal file
662
examples/ELASTIC_T/BORN_MATRIX/Silicon/log.16May22.tri.g++.4
Normal file
@ -0,0 +1,662 @@
|
||||
|
||||
# select temperature and pressure (lattice constant)
|
||||
|
||||
variable temp index 1477.0 # temperature of initial sample
|
||||
variable a index 5.457 # lattice constant
|
||||
|
||||
# select sampling parameters, important for speed/convergence
|
||||
|
||||
variable nthermo index 1500 # interval for thermo output
|
||||
variable nevery index 10 # stress sampling interval
|
||||
variable neveryborn index 100 # Born sampling interval
|
||||
variable timestep index 0.000766 # timestep
|
||||
variable nlat index 3 # number of lattice unit cells
|
||||
|
||||
# other settings
|
||||
|
||||
variable mass1 index 28.06 # mass
|
||||
variable tdamp index 0.01 # time constant for thermostat
|
||||
variable seed index 123457 # seed for thermostat
|
||||
variable thermostat index 1 # 0 if NVE, 1 if NVT
|
||||
variable delta index 1.0e-6 # Born numdiff strain magnitude
|
||||
|
||||
# hard-coded rules-of-thumb for run length, etc.
|
||||
|
||||
variable nfreq equal ${nthermo} # interval for averaging output
|
||||
variable nfreq equal 1500
|
||||
variable nrepeat equal floor(${nfreq}/${nevery}) # number of samples
|
||||
variable nrepeat equal floor(1500/${nevery})
|
||||
variable nrepeat equal floor(1500/10)
|
||||
variable nrepeatborn equal floor(${nfreq}/${neveryborn}) # number of samples
|
||||
variable nrepeatborn equal floor(1500/${neveryborn})
|
||||
variable nrepeatborn equal floor(1500/100)
|
||||
variable nequil equal 10*${nthermo} # length of equilibration run
|
||||
variable nequil equal 10*1500
|
||||
variable nrun equal 100*${nthermo} # length of equilibrated run
|
||||
variable nrun equal 100*1500
|
||||
|
||||
# this generates a general triclinic cell
|
||||
# conforming to LAMMPS cell (upper triangular)
|
||||
|
||||
units metal
|
||||
box tilt large
|
||||
|
||||
# unit lattice vectors are
|
||||
# a1 = (a1x 0 0)
|
||||
# a2 = (a2x a2y 0)
|
||||
# a3 = (a3x a3y a3z)
|
||||
|
||||
variable a1x index 1
|
||||
variable a2x index 0
|
||||
variable a2y index 1
|
||||
variable a3x index 0
|
||||
variable a3y index 0
|
||||
variable a3z index 1
|
||||
variable atmp equal $a
|
||||
variable atmp equal 5.457
|
||||
variable l index $a
|
||||
variable l index 5.457
|
||||
variable basis index "basis 0 0 0 basis 0.25 0.25 0.25 basis 0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0 basis 0.75 0.75 0.25"
|
||||
lattice custom ${l} a1 ${a1x} 0 0 a2 ${a2x} ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1
|
||||
lattice custom 3.8586817049349893 a1 ${a1x} 0 0 a2 ${a2x} ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1
|
||||
lattice custom 3.8586817049349893 a1 1.0 0 0 a2 ${a2x} ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1
|
||||
lattice custom 3.8586817049349893 a1 1.0 0 0 a2 0.4999999999999999 ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1
|
||||
lattice custom 3.8586817049349893 a1 1.0 0 0 a2 0.4999999999999999 0.8660254037844385 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1
|
||||
lattice custom 3.8586817049349893 a1 1.0 0 0 a2 0.4999999999999999 0.8660254037844385 0 a3 0.5 ${a3y} ${a3z} ${basis} spacing 1 1 1
|
||||
lattice custom 3.8586817049349893 a1 1.0 0 0 a2 0.4999999999999999 0.8660254037844385 0 a3 0.5 0.2886751345948129 ${a3z} ${basis} spacing 1 1 1
|
||||
lattice custom 3.8586817049349893 a1 1.0 0 0 a2 0.4999999999999999 0.8660254037844385 0 a3 0.5 0.2886751345948129 0.8164965809277259 ${basis} spacing 1 1 1
|
||||
lattice custom 3.8586817049349893 a1 1.0 0 0 a2 0.4999999999999999 0.8660254037844385 0 a3 0.5 0.2886751345948129 0.8164965809277259 basis 0 0 0 basis 0.25 0.25 0.25 spacing 1 1 1
|
||||
Lattice spacing in x,y,z = 3.8586817 3.8586817 3.8586817
|
||||
|
||||
region box prism 0 ${a1x} 0 ${a2y} 0 ${a3z} ${a2x} ${a3x} ${a3y}
|
||||
region box prism 0 1.0 0 ${a2y} 0 ${a3z} ${a2x} ${a3x} ${a3y}
|
||||
region box prism 0 1.0 0 0.8660254037844385 0 ${a3z} ${a2x} ${a3x} ${a3y}
|
||||
region box prism 0 1.0 0 0.8660254037844385 0 0.8164965809277259 ${a2x} ${a3x} ${a3y}
|
||||
region box prism 0 1.0 0 0.8660254037844385 0 0.8164965809277259 0.4999999999999999 ${a3x} ${a3y}
|
||||
region box prism 0 1.0 0 0.8660254037844385 0 0.8164965809277259 0.4999999999999999 0.5 ${a3y}
|
||||
region box prism 0 1.0 0 0.8660254037844385 0 0.8164965809277259 0.4999999999999999 0.5 0.2886751345948129
|
||||
|
||||
create_box 1 box
|
||||
Created triclinic box = (0 0 0) to (3.8586817 3.3417164 3.1506004) with tilt (1.9293409 1.9293409 1.1139055)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 2 atoms
|
||||
using lattice units in triclinic box = (0 0 0) to (3.8586817 3.3417164 3.1506004) with tilt (1.9293409 1.9293409 1.1139055)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 ${mass1}
|
||||
mass 1 28.06
|
||||
replicate ${nlat} ${nlat} ${nlat}
|
||||
replicate 5 ${nlat} ${nlat}
|
||||
replicate 5 5 ${nlat}
|
||||
replicate 5 5 5
|
||||
Replicating atoms ...
|
||||
triclinic box = (0 0 0) to (19.293409 16.708582 15.753002) with tilt (9.6467043 9.6467043 5.5695273)
|
||||
2 by 1 by 2 MPI processor grid
|
||||
250 atoms
|
||||
replicate CPU = 0.000 seconds
|
||||
velocity all create ${temp} 87287
|
||||
velocity all create 1477.0 87287
|
||||
|
||||
|
||||
|
||||
# Compute initial state
|
||||
|
||||
include potential.in
|
||||
# NOTE: This script can be modified for different pair styles
|
||||
# See in.elastic for more info.
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
# Choose potential
|
||||
pair_style sw
|
||||
pair_coeff * * Si.sw Si
|
||||
Reading sw potential file Si.sw with DATE: 2007-06-11
|
||||
|
||||
# Setup neighbor style
|
||||
neighbor 1.0 nsq
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Setup MD
|
||||
|
||||
timestep ${timestep}
|
||||
timestep 0.000766
|
||||
fix 4 all nve
|
||||
if "${thermostat} == 1" then "fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}"
|
||||
fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}
|
||||
fix 5 all langevin 1477.0 ${temp} ${tdamp} ${seed}
|
||||
fix 5 all langevin 1477.0 1477.0 ${tdamp} ${seed}
|
||||
fix 5 all langevin 1477.0 1477.0 0.01 ${seed}
|
||||
fix 5 all langevin 1477.0 1477.0 0.01 123457
|
||||
|
||||
|
||||
thermo_style custom step temp pe press density
|
||||
run ${nequil}
|
||||
run 15000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 4.77118
|
||||
ghost atom cutoff = 4.77118
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair sw, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/nsq
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.059 Mbytes
|
||||
Step Temp PotEng Press Density
|
||||
0 1477 -1083.8249 -4258.3947 2.2938491
|
||||
15000 1496.4515 -1030.8279 1702.5821 2.2938491
|
||||
Loop time of 1.93162 on 4 procs for 15000 steps with 250 atoms
|
||||
|
||||
Performance: 513.941 ns/day, 0.047 hours/ns, 7765.521 timesteps/s
|
||||
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.233 | 1.4215 | 1.6958 | 14.2 | 73.59
|
||||
Neigh | 0.020173 | 0.022348 | 0.025604 | 1.3 | 1.16
|
||||
Comm | 0.15771 | 0.43281 | 0.62056 | 25.8 | 22.41
|
||||
Output | 1.2841e-05 | 1.4604e-05 | 1.9543e-05 | 0.0 | 0.00
|
||||
Modify | 0.021536 | 0.025134 | 0.030087 | 2.0 | 1.30
|
||||
Other | | 0.02978 | | | 1.54
|
||||
|
||||
Nlocal: 62.5 ave 74 max 58 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 429.5 ave 465 max 391 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1649.5 ave 1943 max 1526 min
|
||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 6598
|
||||
Ave neighs/atom = 26.392
|
||||
Neighbor list builds = 261
|
||||
Dangerous builds = 0
|
||||
|
||||
# Run dynamics
|
||||
|
||||
include potential.in
|
||||
# NOTE: This script can be modified for different pair styles
|
||||
# See in.elastic for more info.
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
# Choose potential
|
||||
pair_style sw
|
||||
pair_coeff * * Si.sw Si
|
||||
Reading sw potential file Si.sw with DATE: 2007-06-11
|
||||
|
||||
# Setup neighbor style
|
||||
neighbor 1.0 nsq
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Setup MD
|
||||
|
||||
timestep ${timestep}
|
||||
timestep 0.000766
|
||||
fix 4 all nve
|
||||
if "${thermostat} == 1" then "fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}"
|
||||
fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}
|
||||
fix 5 all langevin 1477.0 ${temp} ${tdamp} ${seed}
|
||||
fix 5 all langevin 1477.0 1477.0 ${tdamp} ${seed}
|
||||
fix 5 all langevin 1477.0 1477.0 0.01 ${seed}
|
||||
fix 5 all langevin 1477.0 1477.0 0.01 123457
|
||||
|
||||
|
||||
include output.in
|
||||
# Setup output
|
||||
|
||||
# Stress fluctuation term F
|
||||
|
||||
compute stress all pressure thermo_temp
|
||||
variable s1 equal c_stress[1]
|
||||
variable s2 equal c_stress[2]
|
||||
variable s3 equal c_stress[3]
|
||||
variable s4 equal c_stress[6]
|
||||
variable s5 equal c_stress[5]
|
||||
variable s6 equal c_stress[4]
|
||||
|
||||
variable s11 equal v_s1*v_s1
|
||||
variable s22 equal v_s2*v_s2
|
||||
variable s33 equal v_s3*v_s3
|
||||
variable s44 equal v_s4*v_s4
|
||||
variable s55 equal v_s5*v_s5
|
||||
variable s66 equal v_s6*v_s6
|
||||
variable s33 equal v_s3*v_s3
|
||||
variable s12 equal v_s1*v_s2
|
||||
variable s13 equal v_s1*v_s3
|
||||
variable s14 equal v_s1*v_s4
|
||||
variable s15 equal v_s1*v_s5
|
||||
variable s16 equal v_s1*v_s6
|
||||
variable s23 equal v_s2*v_s3
|
||||
variable s24 equal v_s2*v_s4
|
||||
variable s25 equal v_s2*v_s5
|
||||
variable s26 equal v_s2*v_s6
|
||||
variable s34 equal v_s3*v_s4
|
||||
variable s35 equal v_s3*v_s5
|
||||
variable s36 equal v_s3*v_s6
|
||||
variable s45 equal v_s4*v_s5
|
||||
variable s46 equal v_s4*v_s6
|
||||
variable s56 equal v_s5*v_s6
|
||||
|
||||
variable mytemp equal temp
|
||||
variable mypress equal press
|
||||
variable mype equal pe/atoms
|
||||
fix avt all ave/time ${nevery} ${nrepeat} ${nfreq} v_mytemp ave running
|
||||
fix avt all ave/time 10 ${nrepeat} ${nfreq} v_mytemp ave running
|
||||
fix avt all ave/time 10 150 ${nfreq} v_mytemp ave running
|
||||
fix avt all ave/time 10 150 1500 v_mytemp ave running
|
||||
fix avp all ave/time ${nevery} ${nrepeat} ${nfreq} v_mypress ave running
|
||||
fix avp all ave/time 10 ${nrepeat} ${nfreq} v_mypress ave running
|
||||
fix avp all ave/time 10 150 ${nfreq} v_mypress ave running
|
||||
fix avp all ave/time 10 150 1500 v_mypress ave running
|
||||
fix avpe all ave/time ${nevery} ${nrepeat} ${nfreq} v_mype ave running
|
||||
fix avpe all ave/time 10 ${nrepeat} ${nfreq} v_mype ave running
|
||||
fix avpe all ave/time 10 150 ${nfreq} v_mype ave running
|
||||
fix avpe all ave/time 10 150 1500 v_mype ave running
|
||||
fix avs all ave/time ${nevery} ${nrepeat} ${nfreq} v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running
|
||||
fix avs all ave/time 10 ${nrepeat} ${nfreq} v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running
|
||||
fix avs all ave/time 10 150 ${nfreq} v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running
|
||||
fix avs all ave/time 10 150 1500 v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running
|
||||
fix avssq all ave/time ${nevery} ${nrepeat} ${nfreq} v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running
|
||||
fix avssq all ave/time 10 ${nrepeat} ${nfreq} v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running
|
||||
fix avssq all ave/time 10 150 ${nfreq} v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running
|
||||
fix avssq all ave/time 10 150 1500 v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running
|
||||
|
||||
# bar to GPa
|
||||
variable pconv equal 1.0e5/1.0e9
|
||||
variable cunits index GPa
|
||||
# metal unit constants from LAMMPS
|
||||
# force->nktv2p = 1.6021765e6;
|
||||
# force->boltz = 8.617343e-5;
|
||||
variable boltz equal 8.617343e-5
|
||||
variable nktv2p equal 1.6021765e6
|
||||
variable vkt equal vol/(${boltz}*${temp})/${nktv2p}
|
||||
variable vkt equal vol/(8.617343e-05*${temp})/${nktv2p}
|
||||
variable vkt equal vol/(8.617343e-05*1477.0)/${nktv2p}
|
||||
variable vkt equal vol/(8.617343e-05*1477.0)/1602176.5
|
||||
variable ffac equal ${pconv}*${vkt}
|
||||
variable ffac equal 0.0001*${vkt}
|
||||
variable ffac equal 0.0001*0.0249027696047235
|
||||
|
||||
variable F11 equal -(f_avssq[1]-f_avs[1]*f_avs[1])*${ffac}
|
||||
variable F11 equal -(f_avssq[1]-f_avs[1]*f_avs[1])*2.49027696047235e-06
|
||||
variable F22 equal -(f_avssq[2]-f_avs[2]*f_avs[2])*${ffac}
|
||||
variable F22 equal -(f_avssq[2]-f_avs[2]*f_avs[2])*2.49027696047235e-06
|
||||
variable F33 equal -(f_avssq[3]-f_avs[3]*f_avs[3])*${ffac}
|
||||
variable F33 equal -(f_avssq[3]-f_avs[3]*f_avs[3])*2.49027696047235e-06
|
||||
variable F44 equal -(f_avssq[4]-f_avs[4]*f_avs[4])*${ffac}
|
||||
variable F44 equal -(f_avssq[4]-f_avs[4]*f_avs[4])*2.49027696047235e-06
|
||||
variable F55 equal -(f_avssq[5]-f_avs[5]*f_avs[5])*${ffac}
|
||||
variable F55 equal -(f_avssq[5]-f_avs[5]*f_avs[5])*2.49027696047235e-06
|
||||
variable F66 equal -(f_avssq[6]-f_avs[6]*f_avs[6])*${ffac}
|
||||
variable F66 equal -(f_avssq[6]-f_avs[6]*f_avs[6])*2.49027696047235e-06
|
||||
|
||||
variable F12 equal -(f_avssq[7]-f_avs[1]*f_avs[2])*${ffac}
|
||||
variable F12 equal -(f_avssq[7]-f_avs[1]*f_avs[2])*2.49027696047235e-06
|
||||
variable F13 equal -(f_avssq[8]-f_avs[1]*f_avs[3])*${ffac}
|
||||
variable F13 equal -(f_avssq[8]-f_avs[1]*f_avs[3])*2.49027696047235e-06
|
||||
variable F14 equal -(f_avssq[9]-f_avs[1]*f_avs[4])*${ffac}
|
||||
variable F14 equal -(f_avssq[9]-f_avs[1]*f_avs[4])*2.49027696047235e-06
|
||||
variable F15 equal -(f_avssq[10]-f_avs[1]*f_avs[5])*${ffac}
|
||||
variable F15 equal -(f_avssq[10]-f_avs[1]*f_avs[5])*2.49027696047235e-06
|
||||
variable F16 equal -(f_avssq[11]-f_avs[1]*f_avs[6])*${ffac}
|
||||
variable F16 equal -(f_avssq[11]-f_avs[1]*f_avs[6])*2.49027696047235e-06
|
||||
|
||||
variable F23 equal -(f_avssq[12]-f_avs[2]*f_avs[3])*${ffac}
|
||||
variable F23 equal -(f_avssq[12]-f_avs[2]*f_avs[3])*2.49027696047235e-06
|
||||
variable F24 equal -(f_avssq[13]-f_avs[2]*f_avs[4])*${ffac}
|
||||
variable F24 equal -(f_avssq[13]-f_avs[2]*f_avs[4])*2.49027696047235e-06
|
||||
variable F25 equal -(f_avssq[14]-f_avs[2]*f_avs[5])*${ffac}
|
||||
variable F25 equal -(f_avssq[14]-f_avs[2]*f_avs[5])*2.49027696047235e-06
|
||||
variable F26 equal -(f_avssq[15]-f_avs[2]*f_avs[6])*${ffac}
|
||||
variable F26 equal -(f_avssq[15]-f_avs[2]*f_avs[6])*2.49027696047235e-06
|
||||
|
||||
variable F34 equal -(f_avssq[16]-f_avs[3]*f_avs[4])*${ffac}
|
||||
variable F34 equal -(f_avssq[16]-f_avs[3]*f_avs[4])*2.49027696047235e-06
|
||||
variable F35 equal -(f_avssq[17]-f_avs[3]*f_avs[5])*${ffac}
|
||||
variable F35 equal -(f_avssq[17]-f_avs[3]*f_avs[5])*2.49027696047235e-06
|
||||
variable F36 equal -(f_avssq[18]-f_avs[3]*f_avs[6])*${ffac}
|
||||
variable F36 equal -(f_avssq[18]-f_avs[3]*f_avs[6])*2.49027696047235e-06
|
||||
|
||||
variable F45 equal -(f_avssq[19]-f_avs[4]*f_avs[5])*${ffac}
|
||||
variable F45 equal -(f_avssq[19]-f_avs[4]*f_avs[5])*2.49027696047235e-06
|
||||
variable F46 equal -(f_avssq[20]-f_avs[4]*f_avs[6])*${ffac}
|
||||
variable F46 equal -(f_avssq[20]-f_avs[4]*f_avs[6])*2.49027696047235e-06
|
||||
|
||||
variable F56 equal -(f_avssq[21]-f_avs[5]*f_avs[6])*${ffac}
|
||||
variable F56 equal -(f_avssq[21]-f_avs[5]*f_avs[6])*2.49027696047235e-06
|
||||
|
||||
# Born term
|
||||
|
||||
compute virial all pressure NULL virial
|
||||
compute born all born/matrix numdiff ${delta} virial
|
||||
compute born all born/matrix numdiff 1.0e-6 virial
|
||||
fix avborn all ave/time ${neveryborn} ${nrepeatborn} ${nfreq} c_born[*] ave running
|
||||
fix avborn all ave/time 100 ${nrepeatborn} ${nfreq} c_born[*] ave running
|
||||
fix avborn all ave/time 100 15 ${nfreq} c_born[*] ave running
|
||||
fix avborn all ave/time 100 15 1500 c_born[*] ave running
|
||||
|
||||
variable bfac equal ${pconv}*${nktv2p}/vol
|
||||
variable bfac equal 0.0001*${nktv2p}/vol
|
||||
variable bfac equal 0.0001*1602176.5/vol
|
||||
variable B vector f_avborn*${bfac}
|
||||
variable B vector f_avborn*0.0315499354029305
|
||||
|
||||
# Kinetic term
|
||||
|
||||
variable kfac equal ${pconv}*${nktv2p}*atoms*${boltz}*${temp}/vol
|
||||
variable kfac equal 0.0001*${nktv2p}*atoms*${boltz}*${temp}/vol
|
||||
variable kfac equal 0.0001*1602176.5*atoms*${boltz}*${temp}/vol
|
||||
variable kfac equal 0.0001*1602176.5*atoms*8.617343e-05*${temp}/vol
|
||||
variable kfac equal 0.0001*1602176.5*atoms*8.617343e-05*1477.0/vol
|
||||
variable K11 equal 4.0*${kfac}
|
||||
variable K11 equal 4.0*1.00390440086865
|
||||
variable K22 equal 4.0*${kfac}
|
||||
variable K22 equal 4.0*1.00390440086865
|
||||
variable K33 equal 4.0*${kfac}
|
||||
variable K33 equal 4.0*1.00390440086865
|
||||
variable K44 equal 2.0*${kfac}
|
||||
variable K44 equal 2.0*1.00390440086865
|
||||
variable K55 equal 2.0*${kfac}
|
||||
variable K55 equal 2.0*1.00390440086865
|
||||
variable K66 equal 2.0*${kfac}
|
||||
variable K66 equal 2.0*1.00390440086865
|
||||
|
||||
# Add F, K, and B together
|
||||
|
||||
variable C11 equal v_F11+v_B[1]+v_K11
|
||||
variable C22 equal v_F22+v_B[2]+v_K22
|
||||
variable C33 equal v_F33+v_B[3]+v_K33
|
||||
variable C44 equal v_F44+v_B[4]+v_K44
|
||||
variable C55 equal v_F55+v_B[5]+v_K55
|
||||
variable C66 equal v_F66+v_B[6]+v_K66
|
||||
|
||||
variable C12 equal v_F12+v_B[7]
|
||||
variable C13 equal v_F13+v_B[8]
|
||||
variable C14 equal v_F14+v_B[9]
|
||||
variable C15 equal v_F15+v_B[10]
|
||||
variable C16 equal v_F16+v_B[11]
|
||||
|
||||
variable C23 equal v_F23+v_B[12]
|
||||
variable C24 equal v_F24+v_B[13]
|
||||
variable C25 equal v_F25+v_B[14]
|
||||
variable C26 equal v_F26+v_B[15]
|
||||
|
||||
variable C34 equal v_F34+v_B[16]
|
||||
variable C35 equal v_F35+v_B[17]
|
||||
variable C36 equal v_F36+v_B[18]
|
||||
|
||||
variable C45 equal v_F45+v_B[19]
|
||||
variable C46 equal v_F46+v_B[20]
|
||||
|
||||
variable C56 equal v_F56+v_B[21]
|
||||
|
||||
thermo ${nthermo}
|
||||
thermo 1500
|
||||
thermo_style custom step temp pe press density f_avt f_avp f_avpe v_F11 v_F22 v_F33 v_F44 v_F55 v_F66 v_F12 v_F13 v_F23 v_B[*8] v_B[12]
|
||||
|
||||
thermo_modify norm no
|
||||
|
||||
run ${nrun}
|
||||
run 150000
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.808 | 3.808 | 3.809 Mbytes
|
||||
Step Temp PotEng Press Density f_avt f_avp f_avpe v_F11 v_F22 v_F33 v_F44 v_F55 v_F66 v_F12 v_F13 v_F23 v_B[1] v_B[2] v_B[3] v_B[4] v_B[5] v_B[6] v_B[7] v_B[8] v_B[12]
|
||||
0 1496.4515 -1030.8279 1702.5821 2.2938491 0 0 0 -0 -0 -0 -0 -0 -0 -0 -0 -0 0 0 0 0 0 0 0 0 0
|
||||
1500 1488.0457 -1029.7336 235.49231 2.2938491 1491.6476 -209.95869 -4.1259067 -63.72574 -52.347237 -72.863469 -20.2529 -21.202225 -36.80768 15.820914 36.256996 27.837899 205.06161 205.28482 228.74061 53.516205 53.666764 76.479575 51.898427 28.841484 28.947835
|
||||
3000 1375.6945 -1032.3272 -1432.388 2.2938491 1483.7188 -14.944433 -4.1309886 -67.857182 -50.461537 -79.041956 -20.359329 -18.394118 -30.634049 16.973116 39.991949 29.200709 205.96072 205.57169 228.76797 53.760188 53.974806 76.829718 51.809223 28.715153 28.726595
|
||||
4500 1526.5784 -1034.4597 1558.1337 2.2938491 1482.7867 -70.886348 -4.1310256 -67.022382 -54.684704 -77.069485 -22.576461 -17.672784 -32.228898 21.458044 38.393569 27.72595 204.72251 205.88009 229.07903 53.899658 53.829006 76.717342 51.727843 28.636004 28.863718
|
||||
6000 1491.1951 -1030.0995 562.54917 2.2938491 1482.4806 -60.021349 -4.1307545 -66.909586 -58.886858 -80.148099 -22.601629 -19.09635 -33.473899 22.377747 38.855891 30.853996 204.70732 205.70649 229.01661 53.84119 53.800462 76.711553 51.690081 28.694904 28.797116
|
||||
7500 1330.8214 -1035.6828 -1407.4142 2.2938491 1480.7544 -63.898974 -4.1310393 -62.886575 -58.471219 -80.882593 -20.651266 -18.941729 -34.494541 18.287621 38.644547 32.466665 204.67832 205.92138 228.89129 53.887237 53.779706 76.803588 51.754653 28.661714 28.868533
|
||||
9000 1377.3139 -1030.6102 -814.50808 2.2938491 1480.0394 -57.969892 -4.1308955 -62.399927 -57.505746 -80.761377 -20.199819 -21.000829 -36.738929 17.319159 39.700869 31.315234 204.64296 206.17515 228.48224 53.911268 53.704831 76.8708 51.796155 28.641886 28.861077
|
||||
10500 1419.4538 -1032.4784 -554.39941 2.2938491 1481.1811 -7.9992199 -4.1309985 -59.045791 -61.164487 -82.861664 -19.890936 -21.168588 -35.873778 16.458244 37.100379 35.570692 204.9188 205.93531 228.57289 53.947197 53.739418 76.918077 51.784088 28.653206 28.87283
|
||||
12000 1442.3335 -1030.2902 -131.99922 2.2938491 1482.4991 25.724832 -4.1307257 -58.119089 -60.519191 -82.155615 -20.069823 -21.727839 -36.795312 16.944019 35.542297 35.788632 205.06536 205.89715 228.49105 53.949154 53.764738 76.945863 51.812548 28.698335 28.903557
|
||||
13500 1618.255 -1034.0691 448.39746 2.2938491 1482.9429 33.42958 -4.1306128 -59.840288 -61.599932 -82.215965 -20.598551 -21.492035 -36.443374 17.607876 36.241716 35.998172 205.07866 205.84943 228.61637 53.944979 53.774191 76.903895 51.792701 28.74114 28.89238
|
||||
15000 1364.3796 -1029.6878 -966.13025 2.2938491 1483.2726 65.784103 -4.1306007 -58.826126 -60.177687 -80.570212 -20.026628 -22.061421 -37.332987 16.618347 35.824117 34.991167 205.15731 205.79483 228.63407 53.929721 53.813353 76.896163 51.776923 28.752029 28.878669
|
||||
16500 1669.1757 -1031.0699 43.341777 2.2938491 1483.2491 18.99268 -4.1304591 -59.962016 -59.15211 -80.102432 -20.399129 -22.025441 -37.82746 17.082159 36.290705 33.775651 205.14266 205.7193 228.63038 53.925355 53.785453 76.855119 51.737872 28.759369 28.898142
|
||||
18000 1550.5382 -1027.3945 -1246.0289 2.2938491 1483.6491 5.7408759 -4.1303353 -59.35016 -58.728701 -78.818663 -20.150701 -21.942883 -37.891844 17.203814 35.337637 33.285126 205.13384 205.6063 228.57531 53.891378 53.769275 76.832714 51.74568 28.791121 28.877624
|
||||
19500 1629.5036 -1036.9849 -451.26178 2.2938491 1484.1226 27.288331 -4.1304459 -58.665989 -60.109261 -78.714857 -20.404554 -21.983442 -37.992827 17.117122 34.608111 34.643094 205.23998 205.53366 228.59186 53.890849 53.787956 76.856299 51.736162 28.786354 28.85888
|
||||
21000 1472.5544 -1032.859 -20.186692 2.2938491 1483.3486 19.365496 -4.130639 -59.030496 -61.687931 -79.499878 -21.045487 -21.978669 -37.750071 17.282482 34.752705 35.830146 205.166 205.4977 228.68839 53.897034 53.798516 76.833481 51.716388 28.777538 28.853221
|
||||
22500 1538.3331 -1029.4222 -1516.1779 2.2938491 1483.9369 9.3663668 -4.1304658 -59.601342 -61.528294 -79.886775 -21.058116 -21.744815 -37.415441 17.458006 35.03524 35.490302 205.15957 205.3737 228.66857 53.875938 53.82329 76.813455 51.710539 28.807394 28.846491
|
||||
24000 1640.6306 -1032.8747 1820.5076 2.2938491 1484.3582 -2.9605818 -4.1303985 -60.752912 -62.308755 -80.507722 -21.295171 -21.728498 -37.85529 17.636088 35.38702 36.141494 205.19032 205.28915 228.69633 53.859405 53.858117 76.802512 51.728172 28.822365 28.83436
|
||||
25500 1432.5405 -1036.4177 165.16737 2.2938491 1483.2229 8.3729002 -4.1307362 -60.653401 -61.891943 -80.020623 -21.215377 -21.694568 -37.770769 17.468376 35.128883 36.013452 205.2687 205.29914 228.65445 53.868129 53.866433 76.831986 51.734064 28.809762 28.823143
|
||||
27000 1459.7165 -1032.2704 555.49626 2.2938491 1483.5999 29.734336 -4.1307773 -60.348436 -62.451484 -79.397912 -21.536942 -21.312644 -37.473352 18.07619 34.322981 36.063688 205.28479 205.36871 228.6014 53.882785 53.860318 76.843783 51.736186 28.791218 28.824958
|
||||
28500 1398.7866 -1032.325 -228.86327 2.2938491 1482.9241 10.135953 -4.1308163 -60.923204 -62.1935 -80.289996 -21.326799 -21.465421 -37.781979 17.525986 35.112803 36.122375 205.33196 205.38849 228.51467 53.877397 53.85885 76.855869 51.748421 28.791318 28.810646
|
||||
30000 1609.4626 -1026.1198 2151.4352 2.2938491 1482.737 -6.9747499 -4.130764 -62.14162 -62.578377 -79.864982 -21.683154 -21.501264 -37.647952 18.064145 35.592848 35.670682 205.30816 205.42759 228.45924 53.874997 53.845931 76.855299 51.757648 28.798886 28.822951
|
||||
31500 1535.1988 -1030.7627 1962.4562 2.2938491 1482.9354 -2.7241836 -4.1306143 -61.870375 -62.851578 -80.524128 -21.560593 -21.908782 -38.604429 18.110966 35.564598 36.054336 205.32395 205.40536 228.48839 53.874999 53.854825 76.856925 51.764937 28.810228 28.831593
|
||||
33000 1570.1208 -1026.2494 351.76291 2.2938491 1482.996 -7.4807931 -4.130577 -62.238722 -63.288756 -80.80606 -21.615247 -21.67204 -38.37626 18.053097 35.862534 36.372658 205.33168 205.41606 228.43691 53.871561 53.849411 76.854679 51.770903 28.813329 28.832923
|
||||
34500 1432.3272 -1031.7548 419.21972 2.2938491 1482.7892 -28.425324 -4.1304667 -61.926882 -63.333125 -80.201249 -21.557493 -21.477997 -38.188053 17.990156 35.484765 36.40502 205.32852 205.36594 228.42193 53.858032 53.85339 76.845155 51.776258 28.810311 28.83193
|
||||
36000 1461.1221 -1031.0936 -732.09091 2.2938491 1482.7576 -17.70291 -4.1306165 -62.179266 -62.986391 -81.351014 -21.399698 -21.423609 -38.39933 17.389924 36.483096 36.528136 205.36025 205.37113 228.45226 53.869219 53.85851 76.853637 51.780873 28.812037 28.835983
|
||||
37500 1504.8525 -1035.0799 1917.6077 2.2938491 1482.2878 -23.877209 -4.1306315 -62.332808 -63.43488 -81.773513 -21.40584 -21.375369 -38.287661 17.372388 36.472678 37.074729 205.36817 205.37669 228.40654 53.854172 53.855291 76.849674 51.775051 28.80071 28.818624
|
||||
39000 1467.8385 -1033.4844 685.3059 2.2938491 1481.8721 -31.824125 -4.1307881 -63.029639 -63.482571 -82.632663 -21.710699 -21.140028 -38.056647 17.507416 37.185033 37.136598 205.33141 205.38158 228.41356 53.864319 53.853944 76.842991 51.764685 28.788943 28.816327
|
||||
40500 1471.3714 -1035.0313 -661.11589 2.2938491 1482.1911 -28.660441 -4.1307331 -63.073554 -63.301254 -81.939449 -21.849646 -21.333366 -38.459438 17.701055 36.929221 36.777905 205.3174 205.38828 228.42064 53.864766 53.857226 76.830391 51.764266 28.789323 28.813992
|
||||
42000 1524.1294 -1035.634 2140.1687 2.2938491 1481.9241 -26.308067 -4.1307414 -63.243189 -62.730676 -81.627378 -21.801779 -21.351359 -38.561895 17.541375 37.122985 36.480135 205.34025 205.40651 228.42086 53.866239 53.864292 76.836071 51.765489 28.788169 28.810743
|
||||
43500 1432.3705 -1034.551 526.49996 2.2938491 1482.1016 -20.246935 -4.1307637 -62.7724 -62.037498 -80.906378 -21.565193 -21.248644 -38.30893 17.35505 36.763529 35.974546 205.35875 205.40419 228.41899 53.869164 53.863535 76.833317 51.761902 28.785203 28.815597
|
||||
45000 1490.388 -1032.0658 956.44619 2.2938491 1482.0953 -16.260449 -4.1307284 -62.718709 -61.819139 -80.292247 -21.55464 -21.249523 -38.355562 17.650135 36.482629 35.521216 205.36793 205.41743 228.39993 53.868999 53.866369 76.841723 51.766771 28.793869 28.808214
|
||||
46500 1356.2575 -1032.0811 -502.03492 2.2938491 1482.1181 -12.636107 -4.13075 -62.68624 -61.442684 -80.301091 -21.478828 -21.171205 -38.25252 17.41833 36.696398 35.405695 205.36772 205.38631 228.3701 53.859688 53.869887 76.850495 51.770439 28.794225 28.795947
|
||||
48000 1462.4861 -1032.4019 657.08276 2.2938491 1482.05 -21.340898 -4.1306466 -62.635163 -61.415766 -79.917249 -21.386814 -21.256478 -38.35836 17.260015 36.61439 35.397473 205.30205 205.37133 228.40523 53.861273 53.865346 76.83163 51.771796 28.797153 28.801011
|
||||
49500 1403.792 -1033.3865 -106.37364 2.2938491 1481.9419 -13.709551 -4.1307951 -62.875109 -61.637029 -79.597373 -21.505971 -21.141812 -38.230756 17.55599 36.546467 35.220436 205.29491 205.41266 228.39157 53.866215 53.872264 76.830304 51.758539 28.787714 28.79857
|
||||
51000 1438.1787 -1032.0109 -1059.9064 2.2938491 1481.6449 -15.09976 -4.1309897 -62.670557 -61.561705 -79.379648 -21.567968 -21.055659 -38.015182 17.671904 36.332941 35.014233 205.32924 205.40088 228.39835 53.868539 53.885315 76.822335 51.745659 28.789851 28.792545
|
||||
52500 1382.2099 -1033.058 -1259.1214 2.2938491 1481.5946 -20.300497 -4.13093 -63.232758 -62.310412 -79.804684 -21.802267 -21.260561 -38.419579 18.056561 36.720771 34.972269 205.34284 205.35156 228.41342 53.864857 53.891003 76.81602 51.732483 28.791137 28.791887
|
||||
54000 1533.7764 -1028.7613 1714.1927 2.2938491 1481.7208 -28.620488 -4.1308301 -63.113526 -61.903055 -79.382866 -21.730147 -21.21458 -38.316562 18.001225 36.474036 34.681959 205.34377 205.31381 228.39872 53.84474 53.889496 76.812664 51.743856 28.802121 28.781409
|
||||
55500 1523.4727 -1033.3641 -612.71038 2.2938491 1481.8812 -36.263593 -4.1307128 -63.926005 -61.676301 -79.572696 -21.935651 -21.124984 -38.120805 18.30654 36.789152 34.374772 205.31795 205.35529 228.36668 53.847443 53.882195 76.806901 51.74734 28.814592 28.796537
|
||||
57000 1491.3678 -1026.9983 -1119.4609 2.2938491 1481.9455 -36.326068 -4.1306892 -63.595683 -61.564985 -79.974258 -21.822985 -21.136666 -38.16275 18.083171 36.766293 34.707154 205.29618 205.33458 228.38626 53.852279 53.878924 76.797511 51.735536 28.815462 28.802463
|
||||
58500 1438.7756 -1027.9678 -1657.13 2.2938491 1481.9051 -46.49998 -4.1306702 -63.970101 -61.372119 -79.511332 -21.995264 -21.032781 -38.038112 18.401226 36.639522 34.227378 205.29966 205.32376 228.38361 53.852024 53.875838 76.788068 51.734772 28.81576 28.803892
|
||||
60000 1325.4993 -1034.1913 -2362.9866 2.2938491 1481.5012 -44.903145 -4.1307851 -63.963407 -61.431254 -79.683191 -22.024759 -21.138562 -38.223052 18.153279 36.826694 34.405325 205.27702 205.36875 228.40644 53.856994 53.875391 76.799152 51.731492 28.811173 28.797945
|
||||
61500 1505.9305 -1036.2556 132.06247 2.2938491 1481.6293 -37.731588 -4.1308223 -64.381464 -61.674639 -80.188334 -22.158723 -21.108889 -38.248855 18.390358 37.059536 34.455424 205.23517 205.35912 228.41484 53.864166 53.876015 76.794352 51.722323 28.804043 28.801179
|
||||
63000 1534.39 -1039.4484 1046.653 2.2938491 1481.7949 -33.380601 -4.1308464 -64.068931 -61.368649 -79.704263 -22.130922 -21.067286 -38.215994 18.495768 36.761782 34.189797 205.22412 205.35391 228.43945 53.869115 53.87449 76.793337 51.712686 28.794684 28.800456
|
||||
64500 1361.7518 -1030.5694 790.72852 2.2938491 1481.8251 -28.691877 -4.1308571 -64.06363 -61.273278 -79.676705 -22.16565 -21.02496 -38.172259 18.638855 36.719131 34.006715 205.20559 205.35747 228.42261 53.874341 53.871631 76.797534 51.715519 28.789202 28.800286
|
||||
66000 1493.9592 -1034.8315 -83.381519 2.2938491 1481.8804 -28.444673 -4.130839 -63.871998 -60.922315 -79.543208 -22.084939 -21.051796 -38.178075 18.469097 36.653501 33.983218 205.17353 205.37012 228.4333 53.873209 53.87128 76.793735 51.715772 28.787185 28.799271
|
||||
67500 1421.276 -1033.8109 -435.15037 2.2938491 1482.0268 -15.717566 -4.1308595 -63.961701 -61.265171 -79.32614 -22.181352 -20.923325 -37.927752 18.58702 36.575619 34.041641 205.20462 205.4057 228.41483 53.873248 53.867409 76.806453 51.725025 28.781635 28.790933
|
||||
69000 1462.71 -1031.786 2044.924 2.2938491 1482.0808 -12.41913 -4.1308487 -63.537939 -61.572781 -79.813735 -22.037844 -20.940539 -37.978104 18.246032 36.52598 34.631512 205.21991 205.43641 228.3772 53.872474 53.864337 76.817521 51.736948 28.777643 28.790877
|
||||
70500 1460.7684 -1032.5687 -950.70337 2.2938491 1482.2232 -6.1090924 -4.1308194 -62.959394 -61.457796 -79.687401 -21.885475 -20.919469 -37.921646 18.034683 36.313758 34.737829 205.22464 205.41986 228.36249 53.872577 53.869324 76.818318 51.735068 28.780852 28.790481
|
||||
72000 1421.4484 -1031.353 1648.2423 2.2938491 1482.362 -8.171728 -4.1308339 -62.919483 -61.526828 -79.571975 -21.913281 -20.822948 -37.684888 18.014821 36.170823 34.809531 205.23354 205.40265 228.37137 53.876829 53.868192 76.821146 51.735902 28.781575 28.799457
|
||||
73500 1752.498 -1034.2169 1469.9503 2.2938491 1482.5906 -3.8737403 -4.130845 -62.630533 -61.309844 -79.729568 -21.758626 -20.825548 -37.860657 17.748076 36.259904 34.845837 205.22997 205.41547 228.3844 53.883713 53.868296 76.824464 51.735899 28.783023 28.803298
|
||||
75000 1520.6212 -1036.5004 837.2324 2.2938491 1482.4238 -0.1913038 -4.1308831 -62.821147 -61.828489 -79.567323 -21.889326 -20.789721 -37.714104 17.879632 36.22222 34.919953 205.2442 205.41386 228.37542 53.88291 53.867274 76.830786 51.73158 28.778935 28.794923
|
||||
76500 1439.6706 -1034.3536 3.867216 2.2938491 1482.3799 2.9201733 -4.1309078 -63.110409 -61.628579 -79.646303 -21.943803 -20.784043 -37.709136 18.090962 36.339502 34.640705 205.22882 205.4377 228.37991 53.889722 53.867867 76.832127 51.730291 28.776106 28.800613
|
||||
78000 1472.2878 -1032.0488 606.92009 2.2938491 1482.4315 4.0162921 -4.1308864 -63.18742 -61.476216 -79.518345 -21.915006 -20.795344 -37.685095 18.160875 36.317768 34.562962 205.21304 205.4681 228.35132 53.888419 53.860959 76.832795 51.726368 28.769804 28.803835
|
||||
79500 1512.5998 -1031.4782 -608.33112 2.2938491 1482.4683 -4.9946179 -4.1308672 -63.136709 -61.38976 -79.342774 -21.877029 -20.790716 -37.765995 18.082202 36.307384 34.529887 205.20173 205.45621 228.33612 53.884127 53.85096 76.827797 51.725854 28.764443 28.800151
|
||||
81000 1517.4109 -1028.3826 -2043.4874 2.2938491 1482.2404 -19.291403 -4.130792 -62.826972 -61.57491 -78.919307 -21.815485 -20.773717 -37.72361 18.034102 35.870919 34.590596 205.18765 205.42705 228.3524 53.878666 53.848387 76.814541 51.723458 28.771787 28.801959
|
||||
82500 1495.0416 -1034.9971 -919.28281 2.2938491 1482.5918 -7.0685741 -4.1308239 -62.741622 -61.394991 -78.779816 -21.795693 -20.713253 -37.628978 18.028438 35.854382 34.286915 205.18358 205.42059 228.39152 53.88507 53.855289 76.812978 51.718793 28.771939 28.803997
|
||||
84000 1491.0232 -1032.0478 1693.2093 2.2938491 1482.6179 -13.503477 -4.1306843 -62.623399 -61.545116 -78.875891 -21.831602 -20.760705 -37.783204 18.049826 35.698982 34.461373 205.18823 205.41432 228.37952 53.880292 53.848427 76.812319 51.723745 28.776002 28.809842
|
||||
85500 1432.7633 -1032.698 -881.37505 2.2938491 1482.5743 -10.555756 -4.1306695 -62.232152 -61.412377 -78.830213 -21.727847 -20.801103 -37.812275 17.923531 35.499394 34.546639 205.19889 205.41789 228.36824 53.880011 53.849407 76.819282 51.727384 28.780783 28.812392
|
||||
87000 1485.3288 -1032.6691 158.89155 2.2938491 1482.5535 -6.3950299 -4.1307187 -62.169286 -61.063223 -78.970108 -21.61197 -20.763121 -37.82023 17.757088 35.636063 34.438868 205.1894 205.43526 228.38369 53.883498 53.850233 76.819949 51.726626 28.776566 28.814967
|
||||
88500 1504.1685 -1034.896 -576.81489 2.2938491 1482.5577 -4.2302198 -4.1307273 -62.060242 -60.91541 -79.120582 -21.5292 -20.789763 -37.890171 17.627385 35.769308 34.444455 205.17713 205.41733 228.41274 53.884038 53.851418 76.815226 51.720575 28.778578 28.81437
|
||||
90000 1449.8972 -1033.1249 16.828339 2.2938491 1482.5956 -3.7681039 -4.1306958 -62.088756 -60.725318 -79.170616 -21.492856 -20.734831 -37.741223 17.584396 35.868249 34.318289 205.18548 205.4084 228.40148 53.880047 53.853611 76.816207 51.723692 28.779781 28.809322
|
||||
91500 1416.2681 -1033.1616 -16.270943 2.2938491 1482.4743 -10.282897 -4.1306355 -62.133545 -60.706158 -79.069992 -21.526357 -20.751961 -37.744268 17.678691 35.77502 34.270056 205.20409 205.40965 228.38688 53.875395 53.853283 76.818389 51.731399 28.784679 28.812085
|
||||
93000 1641.0262 -1032.9652 1541.4778 2.2938491 1482.7239 -0.21530915 -4.1306987 -62.103472 -60.524542 -78.94244 -21.416169 -20.762777 -37.724968 17.503079 35.79639 34.254575 205.21819 205.4208 228.38518 53.874775 53.859201 76.82538 51.73286 28.787014 28.806284
|
||||
94500 1446.894 -1033.0546 -1172.8149 2.2938491 1482.6464 3.4467336 -4.1307822 -62.347354 -60.242764 -79.472893 -21.34953 -20.717759 -37.687715 17.289476 36.186844 34.277361 205.23165 205.43019 228.39821 53.884069 53.865596 76.827934 51.732077 28.786882 28.805655
|
||||
96000 1542.079 -1029.6926 322.45446 2.2938491 1482.5441 4.6485293 -4.1308136 -62.206988 -59.973518 -79.080994 -21.288972 -20.760823 -37.729071 17.259751 36.128248 33.998066 205.24388 205.42381 228.41608 53.886007 53.867776 76.82741 51.731615 28.791259 28.805397
|
||||
97500 1487.9454 -1034.7172 820.51649 2.2938491 1482.5632 8.5386652 -4.1308234 -62.143296 -60.101635 -78.931963 -21.290736 -20.716267 -37.692871 17.462016 36.002029 33.918161 205.26305 205.43429 228.40827 53.888433 53.870451 76.826913 51.728767 28.791481 28.804241
|
||||
99000 1368.2594 -1031.2037 593.35668 2.2938491 1482.6064 5.0925632 -4.1307682 -61.963501 -60.016279 -78.857674 -21.245113 -20.75973 -37.759628 17.293147 36.020666 33.897023 205.26324 205.41903 228.40538 53.882522 53.868615 76.826529 51.734223 28.797165 28.804278
|
||||
100500 1442.5153 -1033.8773 -538.06378 2.2938491 1482.5806 8.0051295 -4.1307853 -61.807415 -59.816464 -78.885211 -21.182274 -20.821701 -37.887086 17.136467 36.03321 33.886956 205.29244 205.41979 228.40702 53.882321 53.875874 76.834725 51.739661 28.801012 28.804575
|
||||
102000 1523.8256 -1030.5549 1412.4566 2.2938491 1482.5866 4.0411856 -4.1307569 -61.444398 -59.781654 -78.484191 -21.18101 -20.822776 -37.865635 17.152952 35.720218 33.798513 205.2959 205.39482 228.41979 53.878609 53.877207 76.830098 51.741804 28.807055 28.805499
|
||||
103500 1577.9333 -1030.2793 16.968578 2.2938491 1482.4554 1.2961629 -4.1307672 -61.397825 -59.829587 -78.4479 -21.161504 -20.867524 -37.888147 17.149447 35.662363 33.851317 205.28757 205.3981 228.43413 53.882435 53.873014 76.827589 51.735462 28.805202 28.810239
|
||||
105000 1337.0075 -1031.8541 -2721.9544 2.2938491 1482.4268 -4.353932 -4.1307412 -61.705223 -59.747259 -78.609622 -21.165441 -20.851207 -37.876114 17.14923 35.951734 33.665587 205.27089 205.39074 228.43789 53.879034 53.870275 76.822978 51.73248 28.802281 28.81082
|
||||
106500 1422.8946 -1030.8343 -800.38058 2.2938491 1482.5115 -4.0049886 -4.1307542 -61.643384 -59.644844 -78.475169 -21.104781 -20.828498 -37.805234 16.983794 35.924403 33.682427 205.27511 205.39208 228.44888 53.881421 53.873402 76.821913 51.730452 28.801513 28.816076
|
||||
108000 1576.0145 -1032.7976 973.46949 2.2938491 1482.6158 3.0627527 -4.1307693 -61.632096 -59.704639 -78.39173 -21.106554 -20.866293 -37.84322 16.999887 35.7367 33.736853 205.27847 205.39567 228.46373 53.883841 53.8794 76.823598 51.724192 28.797812 28.814282
|
||||
109500 1469.798 -1035.4088 -1513.3569 2.2938491 1482.5815 -2.3554776 -4.1307587 -61.409226 -59.368417 -78.056976 -20.987396 -20.922787 -37.905832 16.80989 35.603164 33.571735 205.29739 205.39186 228.45528 53.881647 53.883201 76.826509 51.727265 28.803221 28.816387
|
||||
111000 1450.1364 -1034.8692 535.01425 2.2938491 1482.5086 -4.9493018 -4.1307925 -61.853187 -59.298301 -78.058449 -21.0476 -20.870886 -37.809302 16.931849 35.815648 33.395258 205.30581 205.38706 228.47139 53.885853 53.883453 76.822939 51.72578 28.798242 28.817665
|
||||
112500 1449.2612 -1032.1626 -707.9713 2.2938491 1482.6231 -5.6051571 -4.1307318 -61.617376 -59.400658 -77.86748 -21.058008 -20.900491 -37.885275 16.941367 35.595081 33.457412 205.31006 205.37483 228.46421 53.884923 53.884787 76.818386 51.725453 28.799728 28.818511
|
||||
114000 1472.8275 -1037.0664 -442.38894 2.2938491 1482.8034 -1.1760851 -4.13075 -61.604652 -59.42193 -77.729625 -21.108945 -20.839988 -37.816934 17.027186 35.528809 33.333712 205.2996 205.40083 228.47441 53.889449 53.885434 76.822691 51.72532 28.799205 28.817456
|
||||
115500 1412.2073 -1033.3813 -859.54093 2.2938491 1482.7115 -6.3971107 -4.1307164 -61.582698 -59.540524 -77.958489 -21.065292 -20.841779 -37.81416 17.014851 35.663213 33.266402 205.30868 205.39757 228.44955 53.887583 53.882631 76.821441 51.730925 28.798319 28.820824
|
||||
117000 1460.2307 -1028.9074 -1164.6613 2.2938491 1482.657 -7.8697826 -4.1307244 -61.82235 -59.692597 -77.850871 -21.124418 -20.764516 -37.690786 17.155656 35.649724 33.269516 205.30451 205.41455 228.45187 53.893125 53.885988 76.81911 51.730761 28.798798 28.824658
|
||||
118500 1493.0731 -1028.7066 -260.29362 2.2938491 1482.7469 -1.8511441 -4.1307413 -61.826554 -59.86035 -77.828964 -21.126638 -20.753378 -37.660607 17.198524 35.664955 33.285591 205.31841 205.42978 228.43324 53.895373 53.888281 76.82351 51.731769 28.799645 28.824431
|
||||
120000 1345.6123 -1029.9346 -1895.5256 2.2938491 1482.7843 -4.5972195 -4.1307269 -61.669058 -59.838425 -77.745234 -21.161305 -20.848334 -37.830906 17.174454 35.604439 33.297851 205.32668 205.43762 228.42017 53.889381 53.883438 76.823854 51.733939 28.794303 28.822327
|
||||
121500 1407.0748 -1031.8136 426.75808 2.2938491 1482.8284 -1.6468876 -4.1307603 -61.64701 -59.903233 -77.693914 -21.163628 -20.835781 -37.828167 17.171387 35.563809 33.348664 205.34563 205.44066 228.4023 53.88813 53.886137 76.827345 51.735371 28.794168 28.819736
|
||||
123000 1526.2861 -1032.537 852.79109 2.2938491 1482.9332 5.0560365 -4.1307796 -61.724187 -59.904131 -77.473899 -21.179869 -20.815648 -37.857571 17.267887 35.516275 33.238968 205.36759 205.43856 228.38631 53.885394 53.886842 76.832314 51.732243 28.791888 28.813868
|
||||
124500 1529.8037 -1031.1582 -92.453284 2.2938491 1483.0597 8.0257434 -4.130767 -61.73912 -59.872674 -77.532647 -21.149928 -20.801849 -37.741413 17.188 35.59366 33.235229 205.37362 205.43069 228.39692 53.88626 53.886586 76.834567 51.73587 28.793201 28.81626
|
||||
126000 1496.3891 -1033.1452 -367.03965 2.2938491 1483.0771 4.6045133 -4.1307269 -61.729431 -59.954414 -77.338248 -21.179207 -20.784619 -37.762061 17.353033 35.439541 33.189469 205.36796 205.44072 228.37772 53.885265 53.881811 76.830859 51.738138 28.792247 28.818739
|
||||
127500 1466.1306 -1030.612 -926.29759 2.2938491 1483.133 11.366773 -4.1307722 -61.602447 -59.920526 -77.282372 -21.159672 -20.75159 -37.719968 17.307656 35.296921 33.236486 205.37779 205.44691 228.38745 53.887086 53.885763 76.836326 51.737488 28.792599 28.815257
|
||||
129000 1569.3651 -1032.9186 -442.35004 2.2938491 1483.1369 10.328658 -4.1307387 -61.543466 -59.942662 -77.483904 -21.119911 -20.722378 -37.671723 17.281249 35.232627 33.459675 205.36599 205.43931 228.40108 53.884216 53.882413 76.831442 51.737409 28.790919 28.811477
|
||||
130500 1421.911 -1031.8139 -758.70123 2.2938491 1483.0449 11.4085 -4.1307613 -61.333773 -59.934246 -77.426746 -21.113826 -20.713965 -37.674443 17.157344 35.141168 33.569733 205.36146 205.44547 228.4022 53.886232 53.879268 76.832738 51.73627 28.786769 28.811493
|
||||
132000 1524.2191 -1037.407 -480.85722 2.2938491 1482.8528 8.9287162 -4.1308006 -61.561432 -60.092757 -77.742507 -21.167795 -20.674863 -37.639706 17.29371 35.275171 33.678108 205.36428 205.45116 228.4058 53.889052 53.879475 76.834536 51.73562 28.786514 28.811264
|
||||
133500 1494.6866 -1034.7465 416.3259 2.2938491 1482.8997 8.7918538 -4.1307995 -61.539391 -60.210309 -78.095947 -21.12506 -20.675829 -37.641619 17.068859 35.348266 34.049804 205.37443 205.45053 228.39031 53.888328 53.87864 76.837876 51.741192 28.786138 28.811558
|
||||
135000 1569.7047 -1036.5833 1648.5811 2.2938491 1482.8373 16.413757 -4.1308862 -61.379715 -60.19875 -77.885213 -21.077149 -20.659689 -37.571815 17.039133 35.160383 34.027006 205.38045 205.47385 228.40044 53.89379 53.883916 76.84446 51.74077 28.782168 28.811503
|
||||
136500 1434.076 -1032.3999 1440.6873 2.2938491 1482.8065 20.877471 -4.130942 -61.250129 -60.36518 -77.797762 -21.173422 -20.644652 -37.555746 17.168354 34.98673 34.050232 205.39567 205.46987 228.41208 53.893145 53.888561 76.850201 51.742217 28.782951 28.809364
|
||||
138000 1435.6229 -1027.2932 -1994.0334 2.2938491 1482.9676 28.338068 -4.1309771 -61.286555 -60.502324 -77.929763 -21.144817 -20.627874 -37.5188 16.99209 35.098588 34.233379 205.38967 205.48076 228.41949 53.897481 53.889052 76.852273 51.743864 28.782553 28.811336
|
||||
139500 1351.2102 -1032.4433 -239.90235 2.2938491 1482.9605 27.292315 -4.1309341 -61.209087 -60.465858 -77.765563 -21.106356 -20.671478 -37.691344 16.943971 35.047976 34.174565 205.38424 205.48042 228.42161 53.896767 53.885832 76.847548 51.746591 28.779555 28.812114
|
||||
141000 1467.5087 -1031.9354 -532.99883 2.2938491 1482.8932 24.307649 -4.1309051 -61.070518 -60.441795 -77.624715 -21.086802 -20.640868 -37.683803 17.017529 34.883575 34.096205 205.37075 205.48554 228.42021 53.896931 53.882672 76.844472 51.745488 28.777347 28.815227
|
||||
142500 1426.8036 -1029.0269 475.29365 2.2938491 1482.9486 28.873848 -4.1309222 -61.253743 -60.394307 -77.623948 -21.117683 -20.666512 -37.724806 17.009433 34.985626 34.037536 205.38057 205.50055 228.40554 53.898614 53.880885 76.846518 51.744358 28.772507 28.8159
|
||||
144000 1442.207 -1031.8281 666.41114 2.2938491 1482.9324 27.849865 -4.1309475 -61.168217 -60.212673 -77.584118 -21.079119 -20.692903 -37.826824 16.878262 35.048543 34.002324 205.37899 205.51754 228.39212 53.90079 53.88167 76.847699 51.746645 28.771418 28.817434
|
||||
145500 1513.7861 -1032.8894 103.68291 2.2938491 1483.1433 26.889484 -4.1309369 -61.076852 -60.104649 -77.709917 -21.033322 -20.670939 -37.779427 16.717574 35.122343 34.057639 205.3625 205.52972 228.37916 53.90269 53.879604 76.847902 51.74393 28.76916 28.820449
|
||||
147000 1403.8295 -1038.4747 125.48856 2.2938491 1483.0944 25.436764 -4.1309291 -61.058221 -60.015165 -77.827606 -21.025708 -20.75728 -37.905513 16.756237 35.091941 34.043829 205.36839 205.52553 228.38543 53.902592 53.879578 76.848283 51.744624 28.771608 28.822339
|
||||
148500 1570.4334 -1030.4725 1176.9001 2.2938491 1482.9036 26.018243 -4.1309919 -60.988967 -59.970975 -77.596029 -21.062881 -20.789165 -38.050798 16.784906 34.917316 34.005084 205.36511 205.5204 228.39472 53.905268 53.883557 76.849572 51.742284 28.771597 28.820426
|
||||
150000 1637.0679 -1032.2165 1094.5581 2.2938491 1482.9569 27.608241 -4.1310012 -61.014673 -59.868323 -77.559954 -21.028486 -20.762668 -37.995752 16.75055 34.948738 33.9703 205.36993 205.53181 228.3843 53.905331 53.882296 76.852069 51.742975 28.773161 28.820754
|
||||
Loop time of 23.1063 on 4 procs for 150000 steps with 250 atoms
|
||||
|
||||
Performance: 429.638 ns/day, 0.056 hours/ns, 6491.724 timesteps/s
|
||||
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 13.514 | 15.049 | 16.345 | 27.6 | 65.13
|
||||
Neigh | 0.22265 | 0.23987 | 0.26064 | 2.8 | 1.04
|
||||
Comm | 2.4163 | 3.7264 | 5.2764 | 56.0 | 16.13
|
||||
Output | 0.0032872 | 0.0035512 | 0.0043178 | 0.7 | 0.02
|
||||
Modify | 3.7671 | 3.7877 | 3.8007 | 0.7 | 16.39
|
||||
Other | | 0.2998 | | | 1.30
|
||||
|
||||
Nlocal: 62.5 ave 88 max 40 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
Nghost: 432.75 ave 543 max 326 min
|
||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1650.5 ave 2334 max 1048 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 6602
|
||||
Ave neighs/atom = 26.408
|
||||
Neighbor list builds = 2667
|
||||
Dangerous builds = 0
|
||||
|
||||
# Output final values
|
||||
|
||||
include final_output.in
|
||||
# Average moduli for cubic crystals
|
||||
|
||||
variable C11cubic equal (${C11}+${C22}+${C33})/3.0
|
||||
variable C11cubic equal (148.370873646034+${C22}+${C33})/3.0
|
||||
variable C11cubic equal (148.370873646034+149.679104177467+${C33})/3.0
|
||||
variable C11cubic equal (148.370873646034+149.679104177467+154.839963498785)/3.0
|
||||
variable C12cubic equal (${C12}+${C13}+${C23})/3.0
|
||||
variable C12cubic equal (68.4935246016777+${C13}+${C23})/3.0
|
||||
variable C12cubic equal (68.4935246016777+63.7218992685599+${C23})/3.0
|
||||
variable C12cubic equal (68.4935246016777+63.7218992685599+62.7910539636263)/3.0
|
||||
variable C44cubic equal (${C44}+${C55}+${C66})/3.0
|
||||
variable C44cubic equal (34.8846541689484+${C55}+${C66})/3.0
|
||||
variable C44cubic equal (34.8846541689484+35.1274361331555+${C66})/3.0
|
||||
variable C44cubic equal (34.8846541689484+35.1274361331555+40.8641262264389)/3.0
|
||||
|
||||
variable bulkmodulus equal (${C11cubic}+2*${C12cubic})/3.0
|
||||
variable bulkmodulus equal (150.963313774095+2*${C12cubic})/3.0
|
||||
variable bulkmodulus equal (150.963313774095+2*65.0021592779546)/3.0
|
||||
variable shearmodulus1 equal ${C44cubic}
|
||||
variable shearmodulus1 equal 36.9587388428476
|
||||
variable shearmodulus2 equal (${C11cubic}-${C12cubic})/2.0
|
||||
variable shearmodulus2 equal (150.963313774095-${C12cubic})/2.0
|
||||
variable shearmodulus2 equal (150.963313774095-65.0021592779546)/2.0
|
||||
variable poissonratio equal 1.0/(1.0+${C11cubic}/${C12cubic})
|
||||
variable poissonratio equal 1.0/(1.0+150.963313774095/${C12cubic})
|
||||
variable poissonratio equal 1.0/(1.0+150.963313774095/65.0021592779546)
|
||||
|
||||
# For Stillinger-Weber silicon, the analytical results
|
||||
# are known to be (E. R. Cowley, 1988):
|
||||
# C11 = 151.4 GPa
|
||||
# C12 = 76.4 GPa
|
||||
# C44 = 56.4 GPa
|
||||
|
||||
#print "========================================="
|
||||
#print "Components of the Elastic Constant Tensor"
|
||||
#print "========================================="
|
||||
|
||||
print "Elastic Constant C11 = ${C11} ${cunits}"
|
||||
Elastic Constant C11 = 148.370873646034 GPa
|
||||
print "Elastic Constant C22 = ${C22} ${cunits}"
|
||||
Elastic Constant C22 = 149.679104177467 GPa
|
||||
print "Elastic Constant C33 = ${C33} ${cunits}"
|
||||
Elastic Constant C33 = 154.839963498785 GPa
|
||||
|
||||
print "Elastic Constant C12 = ${C12} ${cunits}"
|
||||
Elastic Constant C12 = 68.4935246016777 GPa
|
||||
print "Elastic Constant C13 = ${C13} ${cunits}"
|
||||
Elastic Constant C13 = 63.7218992685599 GPa
|
||||
print "Elastic Constant C23 = ${C23} ${cunits}"
|
||||
Elastic Constant C23 = 62.7910539636263 GPa
|
||||
|
||||
print "Elastic Constant C44 = ${C44} ${cunits}"
|
||||
Elastic Constant C44 = 34.8846541689484 GPa
|
||||
print "Elastic Constant C55 = ${C55} ${cunits}"
|
||||
Elastic Constant C55 = 35.1274361331555 GPa
|
||||
print "Elastic Constant C66 = ${C66} ${cunits}"
|
||||
Elastic Constant C66 = 40.8641262264389 GPa
|
||||
|
||||
print "Elastic Constant C14 = ${C14} ${cunits}"
|
||||
Elastic Constant C14 = 6.92404731313863 GPa
|
||||
print "Elastic Constant C15 = ${C15} ${cunits}"
|
||||
Elastic Constant C15 = -0.241854528091832 GPa
|
||||
print "Elastic Constant C16 = ${C16} ${cunits}"
|
||||
Elastic Constant C16 = -0.348583506816062 GPa
|
||||
|
||||
print "Elastic Constant C24 = ${C24} ${cunits}"
|
||||
Elastic Constant C24 = -8.12880441353851 GPa
|
||||
print "Elastic Constant C25 = ${C25} ${cunits}"
|
||||
Elastic Constant C25 = 0.489292435379784 GPa
|
||||
print "Elastic Constant C26 = ${C26} ${cunits}"
|
||||
Elastic Constant C26 = 0.823159952503936 GPa
|
||||
|
||||
print "Elastic Constant C34 = ${C34} ${cunits}"
|
||||
Elastic Constant C34 = 0.696244884461012 GPa
|
||||
print "Elastic Constant C35 = ${C35} ${cunits}"
|
||||
Elastic Constant C35 = 0.0721961245198595 GPa
|
||||
print "Elastic Constant C36 = ${C36} ${cunits}"
|
||||
Elastic Constant C36 = -0.201416093587799 GPa
|
||||
|
||||
print "Elastic Constant C45 = ${C45} ${cunits}"
|
||||
Elastic Constant C45 = -0.310665193707046 GPa
|
||||
print "Elastic Constant C46 = ${C46} ${cunits}"
|
||||
Elastic Constant C46 = -0.491041219509184 GPa
|
||||
print "Elastic Constant C56 = ${C56} ${cunits}"
|
||||
Elastic Constant C56 = 7.93280717781775 GPa
|
||||
|
||||
print "========================================="
|
||||
=========================================
|
||||
print "Average properties for a cubic crystal"
|
||||
Average properties for a cubic crystal
|
||||
print "========================================="
|
||||
=========================================
|
||||
|
||||
print "Bulk Modulus = ${bulkmodulus} ${cunits}"
|
||||
Bulk Modulus = 93.6558774433347 GPa
|
||||
print "Shear Modulus 1 = ${shearmodulus1} ${cunits}"
|
||||
Shear Modulus 1 = 36.9587388428476 GPa
|
||||
print "Shear Modulus 2 = ${shearmodulus2} ${cunits}"
|
||||
Shear Modulus 2 = 42.9805772480702 GPa
|
||||
print "Poisson Ratio = ${poissonratio}"
|
||||
Poisson Ratio = 0.300984033972359
|
||||
|
||||
# summarize sampling protocol
|
||||
|
||||
variable tmp equal atoms
|
||||
print "Number of atoms = ${tmp}"
|
||||
Number of atoms = 250
|
||||
print "Stress sampling interval = ${nevery}"
|
||||
Stress sampling interval = 10
|
||||
variable tmp equal ${nrun}/${nevery}
|
||||
variable tmp equal 150000/${nevery}
|
||||
variable tmp equal 150000/10
|
||||
print "Stress sample count = ${tmp}"
|
||||
Stress sample count = 15000
|
||||
print "Born sampling interval = ${neveryborn}"
|
||||
Born sampling interval = 100
|
||||
variable tmp equal ${nrun}/${neveryborn}
|
||||
variable tmp equal 150000/${neveryborn}
|
||||
variable tmp equal 150000/100
|
||||
print "Born sample count = ${tmp}"
|
||||
Born sample count = 1500
|
||||
Total wall time: 0:00:25
|
||||
Reference in New Issue
Block a user