git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2011-03-26 23:02:38 +00:00
parent 06737e36b0
commit a290cc6874
88 changed files with 28315 additions and 0 deletions
--- a/examples/eim/log.eim.28Mar11.linux.1
+++ b/examples/eim/log.eim.28Mar11.linux.1
@ -0,0 +1,54 @@
+LAMMPS (27 Mar 2011)
+# NaCl test problem for embedded atom method (EIM) potential
+
+units		metal
+atom_style      atomic
+
+boundary	p p p
+
+lattice         diamond 5.0
+Lattice spacing in x,y,z = 5 5 5
+read_data       data.eim
+  orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
+  1 by 1 by 1 processor grid
+  2000 atoms
+  2000 velocities
+
+pair_style      eim
+pair_coeff      * * Na Cl ffield.eim Na Cl 
+
+neighbor	0.3 bin
+neigh_modify	delay 0
+
+timestep        0.001
+thermo_style    custom step pe pxx pyy pzz temp
+thermo          50
+
+velocity        all create 1400.0 43454 dist gaussian mom yes
+fix             int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
+
+run             100
+Memory usage per processor = 2.19122 Mbytes
+Step PotEng Pxx Pyy Pzz Temp 
+       0   -5660.4738   -118151.29   -117613.39   -118064.41         1400 
+      50   -5774.4337    865.73356    874.29837    679.99459    888.89401 
+     100   -5752.6028    652.10345    601.94922    670.57848    780.52664 
+Loop time of 1.97708 on 1 procs for 100 steps with 2000 atoms
+
+Pair  time (%) = 1.76707 (89.3779)
+Neigh time (%) = 0.176 (8.90203)
+Comm  time (%) = 0.00904274 (0.457379)
+Outpt time (%) = 0.000144005 (0.00728372)
+Other time (%) = 0.0248206 (1.25542)
+
+Nlocal:    2000 ave 2000 max 2000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    4144 ave 4144 max 4144 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    99875 ave 99875 max 99875 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 99875
+Ave neighs/atom = 49.9375
+Neighbor list builds = 30
+Dangerous builds = 10
--- a/examples/eim/log.eim.28Mar11.linux.4
+++ b/examples/eim/log.eim.28Mar11.linux.4
@ -0,0 +1,54 @@
+LAMMPS (27 Mar 2011)
+# NaCl test problem for embedded atom method (EIM) potential
+
+units		metal
+atom_style      atomic
+
+boundary	p p p
+
+lattice         diamond 5.0
+Lattice spacing in x,y,z = 5 5 5
+read_data       data.eim
+  orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
+  1 by 2 by 2 processor grid
+  2000 atoms
+  2000 velocities
+
+pair_style      eim
+pair_coeff      * * Na Cl ffield.eim Na Cl 
+
+neighbor	0.3 bin
+neigh_modify	delay 0
+
+timestep        0.001
+thermo_style    custom step pe pxx pyy pzz temp
+thermo          50
+
+velocity        all create 1400.0 43454 dist gaussian mom yes
+fix             int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
+
+run             100
+Memory usage per processor = 1.87326 Mbytes
+Step PotEng Pxx Pyy Pzz Temp 
+       0   -5660.4738   -118151.29   -117613.39   -118064.41         1400 
+      50   -5774.4337    865.73356    874.29837    679.99459    888.89401 
+     100   -5752.6028    652.10345    601.94922    670.57848    780.52664 
+Loop time of 0.527222 on 4 procs for 100 steps with 2000 atoms
+
+Pair  time (%) = 0.448031 (84.9795)
+Neigh time (%) = 0.0419526 (7.9573)
+Comm  time (%) = 0.0275348 (5.22263)
+Outpt time (%) = 0.000249505 (0.0473245)
+Other time (%) = 0.00945419 (1.79321)
+
+Nlocal:    500 ave 500 max 500 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    2149.75 ave 2152 max 2148 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Neighs:    24968.8 ave 25028 max 24876 min
+Histogram: 1 0 0 0 0 0 1 1 0 1
+
+Total # of neighbors = 99875
+Ave neighs/atom = 49.9375
+Neighbor list builds = 30
+Dangerous builds = 10