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 nowait on
+#fix  comm       all imd 6789 unwrap on trate 10
+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 nowait on
+#fix  comm       all imd 6789 unwrap on trate 10
+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

@@ -1,8 +1,11 @@
-# 3d Lennard-Jones melt
+# 3d Lennard-Jones melt with GPU package acceleration
+
+# enable GPU package from within the input:
+package gpu 0
+suffix gpu
 
 units           lj
 atom_style      atomic
-newton      off
 
 lattice         fcc 0.8442
 region          box block 0 10 0 10 0 10
@@ -12,7 +15,7 @@ mass		1 1.0
 
 velocity        all create 3.0 87287
 
-pair_style	lj/cut/gpu 2.5
+pair_style      lj/cut 2.5
 pair_coeff      1 1 1.0 1.0 2.5
 
 neighbor        0.3 bin
@@ -20,7 +23,6 @@ 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
 
 # IMD setup.