add some more tests from the OpenMP example library

test/01_run_std/Si.tersoff

@@ -0,0 +1,16 @@
+# Tersoff parameters for various elements and mixtures
+# multiple entries can be added to this file, LAMMPS reads the ones it needs
+# these entries are in LAMMPS "metal" units:
+#   A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
+#   other quantities are unitless
+
+# This is the Si parameterization from a particular Tersoff paper:
+# J. Tersoff, PRB, 37, 6991 (1988) 
+# See the SiCGe.tersoff file for different Si variants.
+
+# format of a single entry (one or more lines):
+#   element 1, element 2, element 3, 
+#   m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
+
+Si  Si   Si  3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956
+             0.33675  1.3258  95.373  3.0  0.2  3.2394  3264.7

test/01_run_std/in.023

@@ -0,0 +1,72 @@
+# test for hybrid/overlay and using compute pair
+units           metal
+
+atom_style      atomic
+atom_modify     map array
+boundary        p p p
+
+# temperature
+
+variable t equal 1800.0
+
+# coordination number cutoff
+
+variable r equal 2.835
+
+# minimization parameters
+
+variable etol equal 1.0e-5
+variable ftol equal 1.0e-5
+variable maxiter equal 100
+variable maxeval equal 100
+variable dmax equal 1.0e-1
+
+# diamond unit cell
+
+variable a equal 5.431
+lattice         custom $a               &
+                a1 1.0 0.0 0.0          &
+                a2 0.0 1.0 0.0          &
+                a3 0.0 0.0 1.0          &
+                basis 0.0 0.0 0.0       &
+                basis 0.0 0.5 0.5       &
+                basis 0.5 0.0 0.5       &
+                basis 0.5 0.5 0.0       &
+                basis 0.25 0.25 0.25    &
+                basis 0.25 0.75 0.75    &
+                basis 0.75 0.25 0.75    &
+                basis 0.75 0.75 0.25
+
+region          myreg block     0 4 &
+                                0 4 &
+                                0 4
+create_box      1 myreg
+create_atoms    1 region myreg
+
+mass            1       28.06
+
+group Si type 1
+
+velocity all create $t 5287287 mom yes rot yes dist gaussian
+
+group del id 300
+delete_atoms group del
+
+pair_style      hybrid/overlay tersoff lj/cut 12.0
+pair_coeff * * tersoff Si.tersoff Si
+pair_coeff * * lj/cut 0.0556417 3.430
+
+compute		1 all pair tersoff
+compute		2 all pair lj/cut
+
+thermo_style	custom step temp etotal pe ke c_1 c_2
+thermo          10
+
+fix             1 all nvt temp $t $t 0.1 tchain 1
+
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 1 check yes
+
+run             100
+

test/01_run_std/in.024

@@ -0,0 +1,56 @@
+
+units		lj
+neighbor	2.5 bin
+neigh_modify	every 1 delay 0 check yes page 2000000
+atom_style	atomic
+
+pair_style	soft 1.12246
+special_bonds lj/coul 1.0 1.0 1.0
+
+read_data       data.dpd
+
+variable        prefactor equal 1.0+elapsed*(60.0-1.0)/1000
+pair_coeff	* * 0.0 1.12246
+
+# start with all velocities = 0
+velocity	all zero linear
+
+timestep	0.02
+comm_modify vel yes
+#communicate single vel yes
+
+# integration ensemble
+fix		1 all nve
+# thermostat
+fix		2 all temp/rescale 1 0.0 1.0 0.01 1.0
+# grow soft interaction potential
+fix             3 all adapt 1 pair soft a * * v_prefactor
+
+# output thermodynamic data
+thermo_style 	custom step temp etotal evdwl v_prefactor
+thermo 	        10 	
+
+run		100
+unfix           1
+unfix           2
+unfix           3
+variable	prefactor equal 60.0
+reset_timestep  0
+
+#----------------------------------------------------------------------------#
+
+#set DPD pair coefficients
+pair_style dpd 1.0 3.0 34387
+pair_coeff 1 1 78.0 4.5 1.0 
+pair_coeff 1 2 50.0 4.5 1.0 
+pair_coeff 2 2 78.0 4.5 1.0
+
+fix		3 all nve
+
+thermo_style 	custom step temp etotal evdwl
+thermo          10
+run             200
+
+
+
+