correctly enable GPU package and make fix imd wait in background for bucky+cnt example

examples/PACKAGES/imd/in.bucky-plus-cnt

@@ -46,8 +46,8 @@ fix     integrate   mobile nve
 fix     thermostat  mobile langevin 300.0 300.0 2000.0 234624
 
 # IMD setup.
-fix  comm       all imd 6789 unwrap on trate 10
+#fix  comm       all imd 6789 unwrap on trate 10
-#fix  comm       all imd 6789 unwrap on trate 10 nowait on
+fix  comm       all imd 6789 unwrap on trate 10 nowait on
 
 # temperature is based on mobile atoms only
 compute mobtemp mobile temp

examples/PACKAGES/imd/in.bucky-plus-cnt-gpu

@@ -1,16 +1,20 @@
 # stick a buckyball into a nanotube
+
+# enable GPU package from within the input:
+package gpu 0 pair/only on
+suffix gpu
+
 units           real
 dimension       3
 boundary       f f f
 atom_style      molecular
-newton          off
 
 processors * * 1
 
 # read topology 
 read_data       data.bucky-plus-cnt
 
-pair_style  lj/cut/gpu  10.0
+pair_style  lj/cut  10.0
 bond_style  harmonic
 angle_style charmm
 dihedral_style charmm
@@ -29,9 +33,6 @@ neigh_modify    delay 0 every 1 check yes
 
 timestep        2.0
 
-# required for GPU acceleration
-fix   gpu  all      gpu  force 0 0 1.0
-
 # we only move some atoms.
 group mobile type 1
 
@@ -49,8 +50,8 @@ fix     integrate   mobile nve
 fix     thermostat  mobile langevin 300.0 300.0 2000.0 234624
 
 # IMD setup.
-fix  comm       all imd 6789 unwrap on trate 10
+#fix  comm       all imd 6789 unwrap on trate 10
-#fix  comm       all imd 6789 unwrap on trate 10 nowait on
+fix  comm       all imd 6789 unwrap on trate 10 nowait on
 
 # temperature is based on mobile atoms only
 compute mobtemp mobile temp

examples/PACKAGES/imd/in.deca-ala_imd-gpu

@@ -1,8 +1,12 @@
-# 
+#
+
+# enable GPU package from within the input:
+package gpu 0 pair/only on
+suffix gpu
+
 units           real
 neighbor        2.5 bin
 neigh_modify    delay 1 every 1 
-newton          off
 
 atom_style      full
 bond_style      harmonic
@@ -10,20 +14,18 @@ angle_style     charmm
 dihedral_style  charmm
 improper_style  harmonic
 
-pair_style      lj/charmm/coul/long/gpu 8 10
+pair_style      lj/charmm/coul/long 8 10
 pair_modify     mix arithmetic
 special_bonds   charmm
 read_data       data.deca-ala-solv
 
-fix             0 all gpu force/neigh 0 0 1.0    
-
 group peptide   id <= 103
 fix             rigidh all shake 1e-6 100 1000 t 1 2 3 4 5 a 23
 
 thermo          100
 thermo_style    multi
 timestep        2.0
-kspace_style    pppm/gpu 1e-5
+kspace_style    pppm 1e-5
 
 fix             ensemble all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 0.2
 

examples/PACKAGES/imd/in.melt_imd-gpu

@@ -1,30 +1,32 @@
-# 3d Lennard-Jones melt
+# 3d Lennard-Jones melt with GPU package acceleration
 
-units		lj
+# enable GPU package from within the input:
-atom_style	atomic
+package gpu 0
-newton      off
+suffix gpu
 
-lattice		fcc 0.8442
+units           lj
-region		box block 0 10 0 10 0 10
+atom_style      atomic
-create_box	1 box
-create_atoms	1 box
-mass		1 1.0
 
-velocity	all create 3.0 87287
+lattice         fcc 0.8442
+region          box block 0 10 0 10 0 10
+create_box      1 box
+create_atoms    1 box
+mass            1 1.0
 
-pair_style	lj/cut/gpu 2.5
+velocity        all create 3.0 87287
-pair_coeff	1 1 1.0 1.0 2.5
 
-neighbor	0.3 bin
+pair_style      lj/cut 2.5
-neigh_modify	every 5 delay 10 check yes
+pair_coeff      1 1 1.0 1.0 2.5
+
+neighbor        0.3 bin
+neigh_modify    every 5 delay 10 check yes
 
 thermo_style    custom step pe ke spcpu
 
-fix     0 all gpu force/neigh 0 0 1.0
+fix             1 all nve
-fix		1 all nve
 
 # IMD setup.
 fix  comm       all imd 5678 unwrap off fscale 20.0 trate 20 nowait on
 
-thermo		500
+thermo          500
-run		5000000
+run             5000000