diff --git a/examples/README b/examples/README index 0c84c9f1a8..fe40a0562e 100644 --- a/examples/README +++ b/examples/README @@ -63,6 +63,7 @@ body: body particles, 2d system colloid: big colloid particles in a small particle solvent, 2d system comb: models using the COMB potential crack: crack propagation in a 2d solid +cuda: use of the USER-CUDA package for GPU acceleration deposit: deposition of atoms and molecules onto a 3d substrate dipole: point dipolar particles, 2d system dreiding: methanol via Dreiding FF diff --git a/examples/USER/cuda/data.phosphate b/examples/USER/cuda/data.phosphate deleted file mode 100644 index 4809dc70ac..0000000000 --- a/examples/USER/cuda/data.phosphate +++ /dev/null @@ -1,21922 +0,0 @@ -LAMMPS data file from restart file: timestep = 2300000, procs = 1 - -10950 atoms - -3 atom types - -3.3020149922683089e+01 8.6979850077318886e+01 xlo xhi -3.3020149922683089e+01 8.6979850077318886e+01 ylo yhi -3.3020149922683089e+01 8.6979850077318886e+01 zlo zhi - 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-1011 6 1904 1901 1906 1905 -1012 12 12168 12169 12166 12167 -1013 12 12177 12178 12175 12176 -1014 4 1286 1276 1288 1287 -1015 17 781 779 783 782 -1016 4 4763 4756 4765 4764 -1017 13 19224 19225 5168 19223 -1018 17 5132 5130 5134 5133 -1019 4 5159 5153 5161 5160 -1020 17 5161 5159 5163 5162 -1021 4 5169 5163 5171 5170 -1022 18 5171 5169 5173 5172 -1023 6 5176 5173 5178 5177 -1024 17 5178 5176 5180 5179 -1025 4 5198 5180 5200 5199 -1026 17 5391 5389 5393 5392 -1027 4 5403 5393 5405 5404 -1028 17 5405 5403 5407 5406 -1029 2 5500 5492 5502 5501 -1030 17 5502 5500 5504 5503 -1031 8 5510 5504 5512 5511 -1032 4 5130 5120 5132 5131 -1033 4 1372 1357 1374 1373 -1034 17 4754 4752 4756 4755 diff --git a/examples/USER/cuda/in.melt_2.5.cuda b/examples/USER/cuda/in.melt_2.5.cuda deleted file mode 100644 index ebaf341de9..0000000000 --- a/examples/USER/cuda/in.melt_2.5.cuda +++ /dev/null @@ -1,34 +0,0 @@ -# 3d Lennard-Jones melt - -package cuda gpu/node 2 -newton off - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units lj -atom_style atomic - -lattice fcc 0.8442 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 5000 diff --git a/examples/USER/cuda/in.melt_5.0.cuda b/examples/USER/cuda/in.melt_5.0.cuda deleted file mode 100644 index d18f3b0ea1..0000000000 --- a/examples/USER/cuda/in.melt_5.0.cuda +++ /dev/null @@ -1,34 +0,0 @@ -# 3d Lennard-Jones melt - -package cuda gpu/node 2 -newton off - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units lj -atom_style atomic - -lattice fcc 0.8442 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 5.0 -pair_coeff 1 1 1.0 1.0 5.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 5000 diff --git a/examples/USER/cuda/in.phosphate.cuda b/examples/USER/cuda/in.phosphate.cuda deleted file mode 100644 index 2aa316bc88..0000000000 --- a/examples/USER/cuda/in.phosphate.cuda +++ /dev/null @@ -1,32 +0,0 @@ -# GI-System - -package cuda -units metal -newton off -atom_style charge - -read_data data.phosphate - -replicate 3 3 3 - -pair_style lj/cut/coul/long 15.0 - -pair_coeff 1 1 0.0 0.29 -pair_coeff 1 2 0.0 0.29 -pair_coeff 1 3 0.000668 2.5738064 -pair_coeff 2 2 0.0 0.29 -pair_coeff 2 3 0.004251 1.91988674 -pair_coeff 3 3 0.012185 2.91706967 - -kspace_style pppm/cuda 1e-5 - -neighbor 2.0 bin - -thermo 100 - -timestep 0.001 - -fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 -run 1000 -unfix 1 - diff --git a/examples/USER/cuda/in.rhodo.cuda b/examples/USER/cuda/in.rhodo.cuda deleted file mode 100644 index 593d28feda..0000000000 --- a/examples/USER/cuda/in.rhodo.cuda +++ /dev/null @@ -1,34 +0,0 @@ -# Rhodopsin model - -package cuda gpu/node 2 - -variable x index 2 -variable y index 2 -variable z index 2 - -units real -neigh_modify delay 5 every 1 - -atom_style full -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/cuda 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 100 -thermo_style multi -timestep 2.0 - -run 1000 diff --git a/examples/gpu/README b/examples/gpu/README index 9feddec662..0aad72c920 100644 --- a/examples/gpu/README +++ b/examples/gpu/README @@ -1,13 +1,16 @@ These example scripts can be run with the USER-CUDA package, assuming you built LAMMPS with the package and the precision you want. +Note that these benchmark problems are identical to those in the +examples/gpu directory which use the GPU package. + You can run any of the scripts as follows. You can also reset the x,y,z variables in the command line to change the size of the problem. With the GPU package on 1 GPU: lmp_machine -sf gpu < in.gpu.melt.2.5 -mpirun -np 8 lmp_machine -sf gpu < in.gpu.phosphate +mpirun -np 8 lmp_machine -sf gpu -v x 6 -v y 6 -v z 6 < in.gpu.phosphate With the GPU package on 2 GPUs: @@ -18,7 +21,7 @@ CPU-only: lmp_machine < in.gpu.melt.2.5 mpirun -np 4 lmp_machine < in.gpu.melt.5.0 -mpirun -np 8 lmp_machine < in.gpu.rhodo +mpirun -np 8 lmp_machine -v x 1 -v y 1 -v z 2 < in.gpu.rhodo Note that with the GPU package you can have more MPI tasks than the number of GPUs (both per node). diff --git a/examples/gpu/in.gpu.phosphate b/examples/gpu/in.gpu.phosphate index d074650047..7621a39fc1 100644 --- a/examples/gpu/in.gpu.phosphate +++ b/examples/gpu/in.gpu.phosphate @@ -1,11 +1,15 @@ # GI-System -units metal +variable x index 3 +variable y index 3 +variable z index 3 +units metal atom_style charge + read_data data.phosphate -replicate 3 3 3 +replicate $x $y $z pair_style lj/cut/coul/long 15.0 @@ -20,9 +24,8 @@ kspace_style pppm 1e-5 neighbor 2.0 bin -thermo 100 - -timestep 0.001 +thermo 100 +timestep 0.001 fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 run 200