git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12487 f3b2605a-c512-4ea7-a41b-209d697bcdaa

bench/FERMI/in.eam.cuda

@@ -1,29 +0,0 @@
-# bulk Cu lattice
-
-# set variable g = 1/2 for 1/2 GPUs
-
-if "$g == 1" then "package cuda gpu/node 1"
-if "$g == 2" then "package cuda gpu/node 2"
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.615
-region		box block 0 $x 0 $y 0 $z
-create_box	1 box
-create_atoms	1 box
-
-pair_style	eam
-pair_coeff	1 1 Cu_u3.eam
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 5 check yes
-
-fix		1 all nve
-
-timestep	0.005
-thermo		50
-
-run		$t

bench/FERMI/in.eam.gpu

@@ -1,31 +0,0 @@
-# bulk Cu lattice
-
-# newton off is required for GPU package
-# set variable g = 1/2 for 1/2 GPUs
-
-newton          off
-if "$g == 1" then "package gpu force/neigh 0 0 1"
-if "$g == 2" then "package gpu force/neigh 0 1 1"
-
-units		metal
-atom_style	atomic
-
-lattice		fcc 3.615
-region		box block 0 $x 0 $y 0 $z
-create_box	1 box
-create_atoms	1 box
-
-pair_style	eam
-pair_coeff	1 1 Cu_u3.eam
-
-velocity	all create 1600.0 376847 loop geom
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 5 check yes
-
-fix		1 all nve
-
-timestep	0.005
-thermo		50
-
-run		$t

bench/FERMI/in.lj

@@ -0,0 +1,22 @@
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+region		box block 0 $x 0 $y 0 $z
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 20 check no
+
+fix		1 all nve
+
+run		$t

bench/FERMI/in.rhodo.cuda

@@ -1,35 +0,0 @@
-# Rhodopsin model
-
-# set variable g = 1/2 for 1/2 GPUs
-
-if "$g == 1" then "package cuda gpu/node 1"
-if "$g == 2" then "package cuda gpu/node 2"
-
-units           real  
-neigh_modify    delay 5 every 1   
-
-atom_style      full  
-#atom_modify	map hash
-bond_style      harmonic 
-angle_style     charmm 
-dihedral_style  charmm 
-improper_style  harmonic 
-pair_style      lj/charmm/coul/long 8.0 10.0 
-pair_modify     mix arithmetic 
-kspace_style    pppm 1e-4 
-
-read_data       data.rhodo
-
-replicate	$x $y $z
-
-fix             1 all shake 0.0001 5 0 m 1.0 a 232
-fix             2 all npt temp 300.0 300.0 100.0 &
-		z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
-
-special_bonds   charmm
- 
-thermo          50
-thermo_style    multi 
-timestep        2.0
-
-run		$t

bench/FERMI/in.rhodo.gpu

@@ -1,37 +0,0 @@
-# Rhodopsin model
-
-# newton off is required for GPU package
-# set variable g = 1/2 for 1/2 GPUs
-
-newton          off
-if "$g == 1" then "package gpu force/neigh 0 0 1"
-if "$g == 2" then "package gpu force/neigh 0 1 1"
-
-units           real  
-neigh_modify    delay 5 every 1   
-
-atom_style      full  
-atom_modify	map hash
-bond_style      harmonic 
-angle_style     charmm 
-dihedral_style  charmm 
-improper_style  harmonic 
-pair_style      lj/charmm/coul/long 8.0 10.0 
-pair_modify     mix arithmetic 
-kspace_style    pppm 1e-4 
-
-read_data       data.rhodo
-
-replicate	$x $y $z
-
-fix             1 all shake 0.0001 5 0 m 1.0 a 232
-fix             2 all npt temp 300.0 300.0 100.0 &
-		z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
-
-special_bonds   charmm
- 
-thermo          50
-thermo_style    multi 
-timestep        2.0
-
-run		$t