diff --git a/examples/cuda/README b/examples/cuda/README index f6163c6876..15ac9c9926 100644 --- a/examples/cuda/README +++ b/examples/cuda/README @@ -1,15 +1,18 @@ -These example scripts can be run with the USER-CUDA -package, assuming you built LAMMPS with the package. +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/cuda directory which use the USER-CUDA 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 USER-CUDA on 1 GPU: +With the USER-CUDA package on 1 GPU: lmp_machine -c on -sf cuda < in.cuda.melt.2.5 -lmp_machine -c on -sf cuda < in.cuda.phosphate +lmp_machine -c on -sf cuda -v x 6 -v y 6 -v z 6 < in.cuda.phosphate -With USER-CUDA on 2 GPUs: +With the USER-CUDA package on 2 GPUs: mpirun -np 2 lmp_machine -c on -sf cuda -pk cuda 2 < in.cuda.melt.2.5 mpirun -np 2 lmp_machine -c on -sf cuda -pk cuda 2 < in.cuda.rhodo @@ -18,4 +21,7 @@ CPU-only: lmp_machine in.cuda.melt.2.5 mpirun -np 4 lmp_machine < in.cuda.melt.5.0 -mpirun -np 8 lmp_machine < in.cuda.rhodo +mpirun -np 8 lmp_machine -v x 1 -v y 1 -v z 2 < in.cuda.rhodo + +Note that with the USER-CUDA package you must insure the number of MPI +tasks equals the number of GPUs (both per node). diff --git a/examples/cuda/in.cuda.melt.2.5 b/examples/cuda/in.cuda.melt.2.5 index a6d1c6e9a0..65a5ad8099 100644 --- a/examples/cuda/in.cuda.melt.2.5 +++ b/examples/cuda/in.cuda.melt.2.5 @@ -27,5 +27,5 @@ neigh_modify delay 0 every 20 check no fix 1 all nve -thermo 100 -run 5000 +thermo 100 +run 1000 diff --git a/examples/cuda/in.cuda.melt.5.0 b/examples/cuda/in.cuda.melt.5.0 index a36202c270..e22f38520d 100644 --- a/examples/cuda/in.cuda.melt.5.0 +++ b/examples/cuda/in.cuda.melt.5.0 @@ -27,5 +27,5 @@ neigh_modify delay 0 every 20 check no fix 1 all nve -thermo 100 -run 5000 +thermo 100 +run 1000 diff --git a/examples/cuda/in.cuda.phosphate b/examples/cuda/in.cuda.phosphate index 19356bdcc2..7621a39fc1 100644 --- a/examples/cuda/in.cuda.phosphate +++ b/examples/cuda/in.cuda.phosphate @@ -24,10 +24,8 @@ kspace_style pppm 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 +thermo 100 +timestep 0.001 +fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 +run 200 diff --git a/examples/cuda/in.cuda.rhodo b/examples/cuda/in.cuda.rhodo index c858959bb4..dd25f27224 100644 --- a/examples/cuda/in.cuda.rhodo +++ b/examples/cuda/in.cuda.rhodo @@ -23,10 +23,11 @@ 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 +run 200