diff --git a/examples/intel/README b/examples/intel/README deleted file mode 100644 index 8fd1b8e799..0000000000 --- a/examples/intel/README +++ /dev/null @@ -1,66 +0,0 @@ -If you run in another directory, please edit the read_data line to point to -the data.rhodo file. This is included in the LAMMPS distribution in the -'bench' directory. - -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -Expected times are the expected LOOP times based on runs using dual-socket -Intel Xeon processor E5-2697 V2 with Intel Xeon Phi coprocessor 7120P. -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - -TO RUN WITHOUT A PACKAGE: ------------------------------------------------------------------------------ -mpirun -np 48 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b 0 -v s off -mpirun -np 48 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b 0 -v s off - - -TO RUN WITH OMP PACKAGE ------------------------------------------------------------------------------ -env OMP_NUM_THREADS=2 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b 0 -v s omp -+++++++++++++++++++++++ -+ EXPECTED TIME: 20.33s -+++++++++++++++++++++++ - -env OMP_NUM_THREADS=1 mpirun -np 48 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b 0 -v s omp -+++++++++++++++++++++++ -+ EXPECTED TIME: 19.92s -+++++++++++++++++++++++ - - -TO RUN WITH INTEL+OMP PACKAGE WITHOUT OFFLOAD: ------------------------------------------------------------------------------ -env OMP_NUM_THREADS=2 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b 0 -v s intel -+++++++++++++++++++++++ -+ EXPECTED TIME: 16.94s -+++++++++++++++++++++++ - -env OMP_NUM_THREADS=2 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b 0 -v s intel -+++++++++++++++++++++++ -+ EXPECTED TIME: 5.80s -+++++++++++++++++++++++ - - -TO RUN WITH INTEL+OMP PACKAGE WITH OFFLOAD TO XEON PHI (AUTO-BALANCED): ------------------------------------------------------------------------------ -env OMP_NUM_THREADS=1 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b -1 -v s intel -+++++++++++++++++++++++ -+ EXPECTED TIME: 12.31s -+++++++++++++++++++++++ - -env OMP_NUM_THREADS=1 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b -1 -v s intel -+++++++++++++++++++++++ -+ EXPECTED TIME: 4.00s -+++++++++++++++++++++++ - - -TO RUN WITH INTEL+OMP PACKAGE WITH OFFLOAD TO XEON PHI (FIXED BALANCE): ------------------------------------------------------------------------------ -env OMP_NUM_THREADS=1 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b 0.68 -v s intel -+++++++++++++++++++++++ -+ EXPECTED TIME: 11.40s -+++++++++++++++++++++++ - -env OMP_NUM_THREADS=1 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b 0.53 -v s intel -+++++++++++++++++++++++ -+ EXPECTED TIME: 3.93s -+++++++++++++++++++++++ - diff --git a/examples/intel/in.intel.lc b/examples/intel/in.intel.lc deleted file mode 100644 index 646065f6f9..0000000000 --- a/examples/intel/in.intel.lc +++ /dev/null @@ -1,61 +0,0 @@ -# Gay-Berne benchmark -# biaxial ellipsoid mesogens in isotropic phase -# shape: 2 1.5 1 -# cutoff 4.0 with skin 0.8 -# NPT, T=2.4, P=8.0 - -package intel 1 mode mixed balance $b -package omp 0 -suffix $s -processors * * * grid numa - -variable x index 4 -variable y index 2 -variable z index 2 - -variable i equal $x*32 -variable j equal $y*32 -variable k equal $z*32 - -units lj -atom_style ellipsoid - -# creation -lattice sc 0.22 -region box block 0 $i 0 $j 0 $k -create_box 1 box -create_atoms 1 box - -# read_data data.gb - -set type 1 mass 1.5 -set type 1 shape 1 1.5 2 -set group all quat/random 982381 - -compute rot all temp/asphere -group spheroid type 1 -variable dof equal count(spheroid)+3 -compute_modify rot extra ${dof} - -velocity all create 2.4 41787 loop geom - -pair_style gayberne 1.0 3.0 1.0 4.0 -pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2 - -neighbor 0.8 bin - -timestep 0.002 -thermo 300 - -# equilibration run -fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1 -compute_modify 1_temp extra ${dof} -run 210 -thermo 100 - -reset_timestep 0 -unfix 1 -fix 1 all nve/asphere -run 10 -run 50 - diff --git a/examples/intel/in.intel.rhodo b/examples/intel/in.intel.rhodo deleted file mode 100644 index 2f70e3d313..0000000000 --- a/examples/intel/in.intel.rhodo +++ /dev/null @@ -1,39 +0,0 @@ -# Rhodopsin model - -package intel 1 mode mixed balance $b -package omp 0 -suffix $s - -variable x index 4 -variable y index 2 -variable z index 2 - -units real -neigh_modify delay 5 every 1 - -atom_style full -atom_modify map hash -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 1e-4 - -read_data ../../bench/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 50 -thermo_style multi -timestep 2.0 - -run 10 -run 100