From 31dd4cc6a6e55dc986604f4343c894e39f1eb920 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 6 Jun 2008 23:07:09 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1887 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- bench/README | 24 +++++++++--------------- bench/in.eam | 12 ++++++++---- bench/in.lj | 12 ++++++++---- 3 files changed, 25 insertions(+), 23 deletions(-) diff --git a/bench/README b/bench/README index 964196d199..e0e436b048 100644 --- a/bench/README +++ b/bench/README @@ -76,25 +76,19 @@ mpirun -np 8 lmp_foo < in.rhodo Parallel scaled-size runs (on 16 procs in this case): -mpirun -np 16 lmp_foo -var x 40 -var y 40 -var z 80 < in.lj +mpirun -np 16 lmp_foo -var x 2 -var y 2 -var z 4 < in.lj mpirun -np 16 lmp_foo -var x 2 -var y 2 -var z 4 < in.chain.scaled -mpirun -np 16 lmp_foo -var x 40 -var y 40 -var z 80 < in.eam +mpirun -np 16 lmp_foo -var x 2 -var y 2 -var z 4 < in.eam mpirun -np 16 lmp_foo -var x 4 -var y 4 < in.chute.scaled mpirun -np 16 lmp_foo -var x 2 -var y 2 -var z 4 < in.rhodo.scaled For each of the scaled-size runs you must set 3 variables as -var -command line switches. The variables are used in the input scripts to -scale up the problem size in each dimension. Imagine the P processors -arrayed as a 3d grid, so that P = Px * Py * Pz. For P = 16, you might -use Px = 2, Py = 2, Pz = 4. To scale up equally in all dimensions you -roughly want Px = Py = Pz. - -For LJ and Eam runs, use Px,Py,Pz multiplied by 20 to set the variable -values of x,y,z, as in the example mpirun commands above. - -For Chain and Rhodo runs, use Px,Py,Pz directly to set the variable -values of x,y,z, as in the example mpirun commands above. +command line switches. The variables x,y,z are used in the input +scripts to scale up the problem size in each dimension. Imagine the P +processors arrayed as a 3d grid, so that P = Px * Py * Pz. For P = +16, you might use Px = 2, Py = 2, Pz = 4. To scale up equally in all +dimensions you roughly want Px = Py = Pz. Using the var switches, set +x = Px, y = Py, and z = Pz. For Chute runs, you must have Pz = 1. Therefore P = Px * Py and you -only need to set variables x and y. Use Px,Py directly to set the -values of x,y, as in the example mpirun command above. +only need to set variables x and y. diff --git a/bench/in.eam b/bench/in.eam index 562c91b32d..1dc0e1a646 100644 --- a/bench/in.eam +++ b/bench/in.eam @@ -1,14 +1,18 @@ # bulk Cu lattice -variable x index 20 -variable y index 20 -variable z index 20 +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z units metal atom_style atomic lattice fcc 3.615 -region box block 0 $x 0 $y 0 $z +region box block 0 ${xx} 0 ${yy} 0 ${zz} create_box 1 box create_atoms 1 box diff --git a/bench/in.lj b/bench/in.lj index 2b2c6493c7..01e12ef8a9 100644 --- a/bench/in.lj +++ b/bench/in.lj @@ -1,14 +1,18 @@ # 3d Lennard-Jones melt -variable x index 20 -variable y index 20 -variable z index 20 +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z units lj atom_style atomic lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z +region box block 0 ${xx} 0 ${yy} 0 ${zz} create_box 1 box create_atoms 1 box mass 1 1.0