From 3e4d6f2096d6ac8b6f0cb7303dd664a0ae7f2d85 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 5 Sep 2014 23:24:15 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12426 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/snap/log.snap.5Sep14.linux.1 | 116 ++++++++++++++++++++++++++ examples/snap/log.snap.5Sep14.linux.4 | 116 ++++++++++++++++++++++++++ 2 files changed, 232 insertions(+) create mode 100644 examples/snap/log.snap.5Sep14.linux.1 create mode 100644 examples/snap/log.snap.5Sep14.linux.4 diff --git a/examples/snap/log.snap.5Sep14.linux.1 b/examples/snap/log.snap.5Sep14.linux.1 new file mode 100644 index 0000000000..20f85f2903 --- /dev/null +++ b/examples/snap/log.snap.5Sep14.linux.1 @@ -0,0 +1,116 @@ +LAMMPS (29 Aug 2014) +# Demonstrate SNAP Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + +mass 1 180.88 + +# choose potential + +include Ta06A_pot.snap +# Definition of SNAP potential Ta_Cand06A +# Assumes 1 LAMMPS atom type + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 + +# Specify hybrid with SNAP, ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 4.8 snap +pair_coeff * * zbl 0.0 # Needed to activate hybrid cross-types +pair_coeff 1 1 zbl ${zblz} +pair_coeff 1 1 zbl 73 +pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta +SNAP Element = Ta, Radius 0.5, Weight 1 +SNAP keyword rcutfac 4.67637 +SNAP keyword twojmax 6 +SNAP keyword gamma 1 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword diagonalstyle 3 + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 +fix 1 all nve +run ${nsteps} +run 100 +Memory usage per processor = 2.92823 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -11.85157 0 -11.813095 2717.1661 + 10 295.96579 -11.851053 0 -11.813095 2696.1559 + 20 284.32535 -11.84956 0 -11.813095 2301.3713 + 30 266.04602 -11.847215 0 -11.813095 1832.1745 + 40 242.2862 -11.844168 0 -11.813095 1492.6765 + 50 214.48968 -11.840603 0 -11.813094 1312.8908 + 60 184.32523 -11.836734 0 -11.813094 1284.582 + 70 153.58055 -11.832791 0 -11.813094 1374.4457 + 80 124.04276 -11.829003 0 -11.813094 1537.703 + 90 97.37622 -11.825582 0 -11.813094 1734.9662 + 100 75.007873 -11.822714 0 -11.813094 1930.8005 +Loop time of 5.3587 on 1 procs for 100 steps with 128 atoms + +Pair time (%) = 5.35751 (99.9777) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000583649 (0.0108916) +Outpt time (%) = 0.000120401 (0.00224684) +Other time (%) = 0.000491381 (0.00916977) + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3712 ave 3712 max 3712 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7424 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + diff --git a/examples/snap/log.snap.5Sep14.linux.4 b/examples/snap/log.snap.5Sep14.linux.4 new file mode 100644 index 0000000000..ab2bbbf89a --- /dev/null +++ b/examples/snap/log.snap.5Sep14.linux.4 @@ -0,0 +1,116 @@ +LAMMPS (29 Aug 2014) +# Demonstrate SNAP Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + +mass 1 180.88 + +# choose potential + +include Ta06A_pot.snap +# Definition of SNAP potential Ta_Cand06A +# Assumes 1 LAMMPS atom type + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 + +# Specify hybrid with SNAP, ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 4.8 snap +pair_coeff * * zbl 0.0 # Needed to activate hybrid cross-types +pair_coeff 1 1 zbl ${zblz} +pair_coeff 1 1 zbl 73 +pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta +SNAP Element = Ta, Radius 0.5, Weight 1 +SNAP keyword rcutfac 4.67637 +SNAP keyword twojmax 6 +SNAP keyword gamma 1 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword diagonalstyle 3 + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 +fix 1 all nve +run ${nsteps} +run 100 +Memory usage per processor = 2.91109 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -11.85157 0 -11.813095 2717.1661 + 10 295.8664 -11.85104 0 -11.813095 2702.935 + 20 283.95868 -11.849513 0 -11.813095 2301.3242 + 30 265.29535 -11.847119 0 -11.813095 1870.3173 + 40 241.09337 -11.844015 0 -11.813095 1568.1549 + 50 212.86732 -11.840395 0 -11.813094 1409.2092 + 60 182.35256 -11.836481 0 -11.813094 1389.0527 + 70 151.38968 -11.83251 0 -11.813094 1474.9232 + 80 121.80051 -11.828715 0 -11.813094 1627.6911 + 90 95.262635 -11.825311 0 -11.813094 1812.9327 + 100 73.194645 -11.822481 0 -11.813094 1995.2199 +Loop time of 1.41452 on 4 procs for 100 steps with 128 atoms + +Pair time (%) = 1.36282 (96.3451) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0507569 (3.58828) +Outpt time (%) = 0.000217676 (0.0153887) +Other time (%) = 0.000724733 (0.0512353) + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 431 ave 431 max 431 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 928 ave 928 max 928 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1856 ave 1856 max 1856 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 +