forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13238 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
220bb4df5e
commit
03662ee700
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@ -88,7 +88,8 @@ peptide: dynamics of a small solvated peptide chain (5-mer)
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peri: Peridynamic model of cylinder impacted by indenter
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pour: pouring of granular particles into a 3d box, then chute flow
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prd: parallel replica dynamics of vacancy diffusion in bulk Si
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qeq: use of the QEQ pacakge for charge equilibration
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python: use of PYTHON package to invoke Python code from input script
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qeq: use of QEQ pacakge for charge equilibration
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reax: RDX and TATB models using the ReaxFF
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rigid: rigid bodies modeled as independent or coupled
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shear: sideways shear applied to 2d solid, with and without a void
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@ -106,8 +107,7 @@ accelerate/README for Make.py commands suitable for its example
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scripts.
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cd src
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Make.py -j 16 -p none std no-lib no-kokkos reax meam poems reaxc orig \
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-a lib-all mpi
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Make.py -j 16 -p none std no-lib reax meam poems reaxc orig -a lib-all mpi
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Here is how you might run and visualize one of the sample problems:
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@ -0,0 +1,22 @@
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# Python function that implements a loop of short runs
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# calls back to LAMMPS via "lmp" instance
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# lammps() must be called with ptr=lmpptr for this to work
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def loop(N,cut0,thresh,lmpptr):
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print "LOOP ARGS",N,cut0,thresh,lmpptr
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from lammps import lammps
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lmp = lammps(ptr=lmpptr)
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natoms = lmp.get_natoms()
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for i in range(N):
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cut = cut0 + i*0.1
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lmp.set_variable("cut",cut) # set a variable in LAMMPS
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lmp.command("pair_style lj/cut ${cut}") # LAMMPS command
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#lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option
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lmp.command("pair_coeff * * 1.0 1.0") # ditto
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lmp.command("run 10") # ditto
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pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS
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print "PE",pe/natoms,thresh
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if pe/natoms < thresh: return
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@ -0,0 +1,64 @@
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# 3d Lennard-Jones melt with Python functions added
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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run 10
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# 1st Python function
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# example of catching a syntax error
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python simple here """
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def simple():
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import exceptions
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print "Inside simple function"
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try:
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foo += 1
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except Exception, e:
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print "FOO error:",e
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"""
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python simple invoke
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# 2nd Python function
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# example of returning the function value to a python-style variable
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# invoke it twice
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variable fact python factorial
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python factorial input 1 v_n return v_fact format ii here """
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def factorial(n):
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if n == 1: return 1
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return n*factorial(n-1)
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"""
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variable n string 10
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python factorial invoke
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print "Factorial of $n = ${fact}"
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variable n string 20
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python factorial invoke
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print "Factorial of $n = ${fact}"
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# 3rd Python function
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# example of calling back to LAMMPS and writing a run loop in Python
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variable cut string 0.0
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python loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
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python loop invoke
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@ -0,0 +1,315 @@
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LAMMPS (12 Mar 2015)
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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region box block 0 10 0 10 0 10
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create_box 1 box
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Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 4000 atoms
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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run 10
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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master list distance cutoff = 2.8
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Memory usage per processor = 2.69271 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6139081 -5.0199732
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10 1.1259767 -6.3010653 0 -4.6125225 -2.5704638
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Loop time of 0.03213 on 1 procs for 10 steps with 4000 atoms
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Pair time (%) = 0.0242701 (75.5371)
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Neigh time (%) = 0.006531 (20.3268)
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Comm time (%) = 0.000502825 (1.56497)
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Outpt time (%) = 2.09808e-05 (0.0652998)
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Other time (%) = 0.00080514 (2.50588)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5841 ave 5841 max 5841 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 155984 ave 155984 max 155984 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 155984
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Ave neighs/atom = 38.996
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Neighbor list builds = 1
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Dangerous builds = 0
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# 1st Python function
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# example of catching a syntax error
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python simple here """
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def simple():
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import exceptions
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print "Inside simple function"
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try:
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foo += 1
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except Exception, e:
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print "FOO error:",e
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"""
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python simple invoke
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# 2nd Python function
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# example of returning the function value to a python-style variable
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# invoke it twice
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variable fact python factorial
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python factorial input 1 v_n return v_fact format ii here """
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def factorial(n):
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if n == 1: return 1
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return n*factorial(n-1)
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"""
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variable n string 10
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python factorial invoke
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print "Factorial of $n = ${fact}"
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Factorial of 10 = 3628800
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variable n string 20
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python factorial invoke
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print "Factorial of $n = ${fact}"
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Factorial of 20 = 2432902008176640000
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# 3rd Python function
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# example of calling back to LAMMPS and writing a run loop in Python
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variable cut string 0.0
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python loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
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python loop invoke
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pair_style lj/cut ${cut}
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pair_style lj/cut 1.0
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pair_coeff * * 1.0 1.0
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run 10
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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master list distance cutoff = 1.3
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Memory usage per processor = 2.78761 Mbytes
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Step Temp E_pair E_mol TotEng Press
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10 1.1259767 0.016557378 0 1.7051002 1.2784679
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20 0.87608998 0.39300382 0 1.7068103 6.0488236
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Loop time of 0.00451207 on 1 procs for 10 steps with 4000 atoms
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Pair time (%) = 0.00158691 (35.1704)
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Neigh time (%) = 0.00194287 (43.0594)
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Comm time (%) = 0.000257015 (5.69617)
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Outpt time (%) = 2.09808e-05 (0.464993)
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Other time (%) = 0.000704288 (15.609)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2083 ave 2083 max 2083 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 17727 ave 17727 max 17727 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 17727
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Ave neighs/atom = 4.43175
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Neighbor list builds = 1
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Dangerous builds = 0
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pair_style lj/cut ${cut}
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pair_style lj/cut 1.1
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pair_coeff * * 1.0 1.0
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run 10
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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master list distance cutoff = 1.4
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Memory usage per processor = 2.78761 Mbytes
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Step Temp E_pair E_mol TotEng Press
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20 0.87608998 -0.33042884 0 0.9833776 8.5817494
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30 1.0155079 -0.83166219 0 0.69121891 7.9905553
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Loop time of 0.00607896 on 1 procs for 10 steps with 4000 atoms
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Pair time (%) = 0.00298262 (49.0646)
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Neigh time (%) = 0.00210714 (34.6629)
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Comm time (%) = 0.000262499 (4.31816)
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Outpt time (%) = 2.00272e-05 (0.329451)
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Other time (%) = 0.000706673 (11.6249)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2087 ave 2087 max 2087 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 21036 ave 21036 max 21036 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 21036
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Ave neighs/atom = 5.259
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Neighbor list builds = 1
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Dangerous builds = 0
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pair_style lj/cut ${cut}
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pair_style lj/cut 1.2
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pair_coeff * * 1.0 1.0
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run 10
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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master list distance cutoff = 1.5
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Memory usage per processor = 2.78761 Mbytes
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Step Temp E_pair E_mol TotEng Press
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30 1.0155079 -2.0616558 0 -0.53877467 7.6238572
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40 1.0490928 -2.1868324 0 -0.61358669 7.2084131
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Loop time of 0.00735807 on 1 procs for 10 steps with 4000 atoms
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Pair time (%) = 0.00416398 (56.5906)
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Neigh time (%) = 0.00219989 (29.8976)
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Comm time (%) = 0.000262022 (3.56101)
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Outpt time (%) = 1.90735e-05 (0.259218)
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Other time (%) = 0.00071311 (9.69153)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2250 ave 2250 max 2250 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 24095 ave 24095 max 24095 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 24095
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Ave neighs/atom = 6.02375
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Neighbor list builds = 1
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Dangerous builds = 0
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pair_style lj/cut ${cut}
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pair_style lj/cut 1.3
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pair_coeff * * 1.0 1.0
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run 10
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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master list distance cutoff = 1.6
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Memory usage per processor = 2.78761 Mbytes
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Step Temp E_pair E_mol TotEng Press
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40 1.0490928 -3.0667608 0 -1.493515 6.2796311
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50 1.0764484 -3.1173704 0 -1.5031014 6.0850409
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Loop time of 0.0085659 on 1 procs for 10 steps with 4000 atoms
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Pair time (%) = 0.00486517 (56.7969)
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Neigh time (%) = 0.00266886 (31.1568)
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Comm time (%) = 0.000301838 (3.52371)
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Outpt time (%) = 2.00272e-05 (0.233801)
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Other time (%) = 0.000710011 (8.2888)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2572 ave 2572 max 2572 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 27137 ave 27137 max 27137 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 27137
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Ave neighs/atom = 6.78425
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Neighbor list builds = 1
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Dangerous builds = 0
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pair_style lj/cut ${cut}
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pair_style lj/cut 1.4
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pair_coeff * * 1.0 1.0
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run 10
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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master list distance cutoff = 1.7
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Memory usage per processor = 2.78761 Mbytes
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Step Temp E_pair E_mol TotEng Press
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50 1.0764484 -3.6112241 0 -1.9969552 5.4223348
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60 1.1101013 -3.6616014 0 -1.9968657 5.2348251
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Loop time of 0.0091939 on 1 procs for 10 steps with 4000 atoms
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Pair time (%) = 0.00552583 (60.1032)
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Neigh time (%) = 0.00259781 (28.2558)
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Comm time (%) = 0.000323296 (3.51642)
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Outpt time (%) = 2.00272e-05 (0.217831)
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Other time (%) = 0.000726938 (7.90675)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3013 ave 3013 max 3013 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 30887 ave 30887 max 30887 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 30887
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Ave neighs/atom = 7.72175
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Neighbor list builds = 1
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Dangerous builds = 0
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pair_style lj/cut ${cut}
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pair_style lj/cut 1.5
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pair_coeff * * 1.0 1.0
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run 10
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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master list distance cutoff = 1.8
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Memory usage per processor = 2.78761 Mbytes
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Step Temp E_pair E_mol TotEng Press
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60 1.1101013 -3.9655053 0 -2.3007696 4.7849008
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70 1.1122144 -3.9657095 0 -2.297805 4.8014106
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Loop time of 0.0102301 on 1 procs for 10 steps with 4000 atoms
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Pair time (%) = 0.00630403 (61.6225)
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Neigh time (%) = 0.00282717 (27.6359)
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Comm time (%) = 0.000349283 (3.41428)
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Outpt time (%) = 2.00272e-05 (0.195768)
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Other time (%) = 0.000729561 (7.13154)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3388 ave 3388 max 3388 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 35959 ave 35959 max 35959 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 35959
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Ave neighs/atom = 8.98975
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Neighbor list builds = 1
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Dangerous builds = 0
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pair_style lj/cut ${cut}
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pair_style lj/cut 1.6
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pair_coeff * * 1.0 1.0
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run 10
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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master list distance cutoff = 1.9
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Memory usage per processor = 2.78761 Mbytes
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Step Temp E_pair E_mol TotEng Press
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70 1.1122144 -4.1752688 0 -2.5073643 4.4755409
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80 1.117224 -4.1831357 0 -2.5077187 4.446079
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Loop time of 0.011508 on 1 procs for 10 steps with 4000 atoms
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Pair time (%) = 0.00736189 (63.972)
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Neigh time (%) = 0.00303006 (26.3301)
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Comm time (%) = 0.000365019 (3.17187)
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Outpt time (%) = 2.00272e-05 (0.174028)
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Other time (%) = 0.000730991 (6.35203)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3612 ave 3612 max 3612 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 43239 ave 43239 max 43239 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 43239
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Ave neighs/atom = 10.8097
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Neighbor list builds = 1
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Dangerous builds = 0
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@ -0,0 +1,315 @@
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LAMMPS (12 Mar 2015)
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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region box block 0 10 0 10 0 10
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create_box 1 box
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Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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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 4000 atoms
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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|
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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|
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fix 1 all nve
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|
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run 10
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Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
master list distance cutoff = 2.8
|
||||
Memory usage per processor = 2.60344 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.44 -6.7733681 0 -4.6139081 -5.0199732
|
||||
10 1.1259767 -6.3010653 0 -4.6125225 -2.5704638
|
||||
Loop time of 0.00962114 on 4 procs for 10 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.00643039 (66.836)
|
||||
Neigh time (%) = 0.00174427 (18.1296)
|
||||
Comm time (%) = 0.00106865 (11.1073)
|
||||
Outpt time (%) = 3.48091e-05 (0.361798)
|
||||
Other time (%) = 0.000343025 (3.56532)
|
||||
|
||||
Nlocal: 1000 ave 1013 max 989 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Nghost: 2901 ave 2912 max 2888 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
Neighs: 38996 ave 39269 max 38365 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 1 2
|
||||
|
||||
Total # of neighbors = 155984
|
||||
Ave neighs/atom = 38.996
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
# 1st Python function
|
||||
# example of catching a syntax error
|
||||
|
||||
python simple here """
|
||||
def simple():
|
||||
import exceptions
|
||||
print "Inside simple function"
|
||||
try:
|
||||
foo += 1
|
||||
except Exception, e:
|
||||
print "FOO error:",e
|
||||
"""
|
||||
|
||||
python simple invoke
|
||||
|
||||
# 2nd Python function
|
||||
# example of returning the function value to a python-style variable
|
||||
# invoke it twice
|
||||
|
||||
variable fact python factorial
|
||||
python factorial input 1 v_n return v_fact format ii here """
|
||||
def factorial(n):
|
||||
if n == 1: return 1
|
||||
return n*factorial(n-1)
|
||||
"""
|
||||
|
||||
variable n string 10
|
||||
python factorial invoke
|
||||
print "Factorial of $n = ${fact}"
|
||||
Factorial of 10 = 3628800
|
||||
|
||||
variable n string 20
|
||||
python factorial invoke
|
||||
print "Factorial of $n = ${fact}"
|
||||
Factorial of 20 = 2432902008176640000
|
||||
|
||||
# 3rd Python function
|
||||
# example of calling back to LAMMPS and writing a run loop in Python
|
||||
|
||||
variable cut string 0.0
|
||||
|
||||
python loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
|
||||
python loop invoke
|
||||
pair_style lj/cut ${cut}
|
||||
pair_style lj/cut 1.0
|
||||
pair_coeff * * 1.0 1.0
|
||||
run 10
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
master list distance cutoff = 1.3
|
||||
Memory usage per processor = 2.63679 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
10 1.1259767 0.016557378 0 1.7051002 1.2784679
|
||||
20 0.87608998 0.39300382 0 1.7068103 6.0488236
|
||||
Loop time of 0.00155491 on 4 procs for 10 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.000403821 (25.9708)
|
||||
Neigh time (%) = 0.00049901 (32.0926)
|
||||
Comm time (%) = 0.000386357 (24.8476)
|
||||
Outpt time (%) = 2.87294e-05 (1.84766)
|
||||
Other time (%) = 0.000236988 (15.2413)
|
||||
|
||||
Nlocal: 1000 ave 1015 max 987 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
Nghost: 943 ave 956 max 928 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Neighs: 4431.75 ave 4498 max 4325 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
|
||||
Total # of neighbors = 17727
|
||||
Ave neighs/atom = 4.43175
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
pair_style lj/cut ${cut}
|
||||
pair_style lj/cut 1.1
|
||||
pair_coeff * * 1.0 1.0
|
||||
run 10
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
master list distance cutoff = 1.4
|
||||
Memory usage per processor = 2.63679 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
20 0.87608998 -0.33042884 0 0.9833776 8.5817494
|
||||
30 1.0155079 -0.83166219 0 0.69121891 7.9905553
|
||||
Loop time of 0.00199097 on 4 procs for 10 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.000789523 (39.6551)
|
||||
Neigh time (%) = 0.000541985 (27.2221)
|
||||
Comm time (%) = 0.000392973 (19.7377)
|
||||
Outpt time (%) = 2.49147e-05 (1.25138)
|
||||
Other time (%) = 0.000241578 (12.1336)
|
||||
|
||||
Nlocal: 1000 ave 1019 max 983 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Nghost: 945.25 ave 962 max 925 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
Neighs: 5259 ave 5343 max 5125 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
|
||||
Total # of neighbors = 21036
|
||||
Ave neighs/atom = 5.259
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
pair_style lj/cut ${cut}
|
||||
pair_style lj/cut 1.2
|
||||
pair_coeff * * 1.0 1.0
|
||||
run 10
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
master list distance cutoff = 1.5
|
||||
Memory usage per processor = 2.63679 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
30 1.0155079 -2.0616558 0 -0.53877467 7.6238572
|
||||
40 1.0490928 -2.1868324 0 -0.61358669 7.2084131
|
||||
Loop time of 0.00233454 on 4 procs for 10 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.00106812 (45.7528)
|
||||
Neigh time (%) = 0.000583589 (24.9981)
|
||||
Comm time (%) = 0.000406563 (17.4152)
|
||||
Outpt time (%) = 2.41399e-05 (1.03403)
|
||||
Other time (%) = 0.000252128 (10.7999)
|
||||
|
||||
Nlocal: 1000 ave 1013 max 984 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Nghost: 1023 ave 1035 max 1005 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Neighs: 6023.75 ave 6093 max 5953 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 24095
|
||||
Ave neighs/atom = 6.02375
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
pair_style lj/cut ${cut}
|
||||
pair_style lj/cut 1.3
|
||||
pair_coeff * * 1.0 1.0
|
||||
run 10
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
master list distance cutoff = 1.6
|
||||
Memory usage per processor = 2.63679 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
40 1.0490928 -3.0667608 0 -1.493515 6.2796311
|
||||
50 1.0764484 -3.1173704 0 -1.5031014 6.0850409
|
||||
Loop time of 0.00265193 on 4 procs for 10 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.00123417 (46.5387)
|
||||
Neigh time (%) = 0.000687182 (25.9125)
|
||||
Comm time (%) = 0.000449538 (16.9514)
|
||||
Outpt time (%) = 2.40803e-05 (0.908028)
|
||||
Other time (%) = 0.000256956 (9.68938)
|
||||
|
||||
Nlocal: 1000 ave 1013 max 974 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
Nghost: 1184.75 ave 1200 max 1165 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
Neighs: 6784.25 ave 6922 max 6577 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
|
||||
Total # of neighbors = 27137
|
||||
Ave neighs/atom = 6.78425
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
pair_style lj/cut ${cut}
|
||||
pair_style lj/cut 1.4
|
||||
pair_coeff * * 1.0 1.0
|
||||
run 10
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
master list distance cutoff = 1.7
|
||||
Memory usage per processor = 2.63679 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
50 1.0764484 -3.6112241 0 -1.9969552 5.4223348
|
||||
60 1.1101013 -3.6616014 0 -1.9968657 5.2348251
|
||||
Loop time of 0.00285125 on 4 procs for 10 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.00141847 (49.7491)
|
||||
Neigh time (%) = 0.000675321 (23.6851)
|
||||
Comm time (%) = 0.000490129 (17.19)
|
||||
Outpt time (%) = 2.77162e-05 (0.972071)
|
||||
Other time (%) = 0.000239611 (8.40371)
|
||||
|
||||
Nlocal: 1000 ave 1016 max 981 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Nghost: 1402.25 ave 1408 max 1390 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
Neighs: 7721.75 ave 7798 max 7615 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 30887
|
||||
Ave neighs/atom = 7.72175
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
pair_style lj/cut ${cut}
|
||||
pair_style lj/cut 1.5
|
||||
pair_coeff * * 1.0 1.0
|
||||
run 10
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
master list distance cutoff = 1.8
|
||||
Memory usage per processor = 2.63679 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
60 1.1101013 -3.9655053 0 -2.3007696 4.7849008
|
||||
70 1.1122144 -3.9657095 0 -2.297805 4.8014106
|
||||
Loop time of 0.00325108 on 4 procs for 10 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.00161421 (49.6517)
|
||||
Neigh time (%) = 0.000730813 (22.4791)
|
||||
Comm time (%) = 0.000600517 (18.4713)
|
||||
Outpt time (%) = 2.87294e-05 (0.88369)
|
||||
Other time (%) = 0.000276804 (8.51423)
|
||||
|
||||
Nlocal: 1000 ave 1022 max 982 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
Nghost: 1595.75 ave 1604 max 1588 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Neighs: 8989.75 ave 9204 max 8776 min
|
||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 35959
|
||||
Ave neighs/atom = 8.98975
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
pair_style lj/cut ${cut}
|
||||
pair_style lj/cut 1.6
|
||||
pair_coeff * * 1.0 1.0
|
||||
run 10
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
master list distance cutoff = 1.9
|
||||
Memory usage per processor = 2.63679 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
70 1.1122144 -4.1752688 0 -2.5073643 4.4755409
|
||||
80 1.117224 -4.1831357 0 -2.5077187 4.446079
|
||||
Loop time of 0.00360203 on 4 procs for 10 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.00191045 (53.0381)
|
||||
Neigh time (%) = 0.000787675 (21.8676)
|
||||
Comm time (%) = 0.000629485 (17.4758)
|
||||
Outpt time (%) = 2.46167e-05 (0.683413)
|
||||
Other time (%) = 0.000249803 (6.93507)
|
||||
|
||||
Nlocal: 1000 ave 1013 max 987 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Nghost: 1706 ave 1720 max 1693 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 10809.8 ave 10831 max 10761 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 1 2
|
||||
|
||||
Total # of neighbors = 43239
|
||||
Ave neighs/atom = 10.8097
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
Loading…
Reference in New Issue