diff --git a/examples/PACKAGES/imd/in.bucky-plus-cnt b/examples/PACKAGES/imd/in.bucky-plus-cnt index b3eeff3cc1..af511fe11f 100644 --- a/examples/PACKAGES/imd/in.bucky-plus-cnt +++ b/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 diff --git a/examples/PACKAGES/imd/in.bucky-plus-cnt-gpu b/examples/PACKAGES/imd/in.bucky-plus-cnt-gpu index 5762ec68c8..f3e4b32cdc 100644 --- a/examples/PACKAGES/imd/in.bucky-plus-cnt-gpu +++ b/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 diff --git a/examples/PACKAGES/imd/in.deca-ala_imd-gpu b/examples/PACKAGES/imd/in.deca-ala_imd-gpu index 72c3f4aae9..9470f7c213 100644 --- a/examples/PACKAGES/imd/in.deca-ala_imd-gpu +++ b/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 diff --git a/examples/PACKAGES/imd/in.melt_imd-gpu b/examples/PACKAGES/imd/in.melt_imd-gpu index 24904eb832..f1406befa6 100644 --- a/examples/PACKAGES/imd/in.melt_imd-gpu +++ b/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 -atom_style atomic -newton off +# enable GPU package from within the input: +package gpu 0 +suffix gpu -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 +units lj +atom_style atomic -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 -pair_coeff 1 1 1.0 1.0 2.5 +velocity all create 3.0 87287 -neighbor 0.3 bin -neigh_modify every 5 delay 10 check yes +pair_style lj/cut 2.5 +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 -run 5000000 +thermo 500 +run 5000000