git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11411 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-01-30 22:50:33 +00:00
parent abdec3cb5d
commit dd122f6a0b
129 changed files with 47286 additions and 0 deletions
--- a/examples/reax/AB/log.reaxc.AB.1Feb14.linux.1
+++ b/examples/reax/AB/log.reaxc.AB.1Feb14.linux.1
@ -0,0 +1,54 @@
+LAMMPS (1 Feb 2014)
+# REAX potential for Nitroamines system
+# .....
+
+units		real
+
+atom_style	charge
+read_data	data.AB
+  orthogonal box = (0 0 0) to (25 25 25)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  104 atoms
+
+pair_style	reax/c lmp_control
+pair_coeff	* * ffield.reax.AB H B N
+
+neighbor	2 bin
+neigh_modify	every 10 delay 0 check no
+
+fix		1 all nve
+fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
+fix             3 all temp/berendsen 500.0 500.0 100.0
+
+timestep	0.25
+
+#dump		1 all atom 30 dump.reax.ab
+
+run		3000
+Memory usage per processor = 17.5352 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -8505.1816            0   -8505.1816   -673.36566 
+    3000    523.60359   -8415.8532            0   -8255.0946    1497.0172 
+Loop time of 9.70984 on 1 procs for 3000 steps with 104 atoms
+
+Pair  time (%) = 8.40115 (86.522)
+Neigh time (%) = 0.296464 (3.05323)
+Comm  time (%) = 0.0213256 (0.219629)
+Outpt time (%) = 1.69277e-05 (0.000174336)
+Other time (%) = 0.990889 (10.205)
+
+Nlocal:    104 ave 104 max 104 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    694 ave 694 max 694 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    2874 ave 2874 max 2874 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2874
+Ave neighs/atom = 27.6346
+Neighbor list builds = 300
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
--- a/examples/reax/AB/log.reaxc.AB.1Feb14.linux.4
+++ b/examples/reax/AB/log.reaxc.AB.1Feb14.linux.4
@ -0,0 +1,54 @@
+LAMMPS (1 Feb 2014)
+# REAX potential for Nitroamines system
+# .....
+
+units		real
+
+atom_style	charge
+read_data	data.AB
+  orthogonal box = (0 0 0) to (25 25 25)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  104 atoms
+
+pair_style	reax/c lmp_control
+pair_coeff	* * ffield.reax.AB H B N
+
+neighbor	2 bin
+neigh_modify	every 10 delay 0 check no
+
+fix		1 all nve
+fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
+fix             3 all temp/berendsen 500.0 500.0 100.0
+
+timestep	0.25
+
+#dump		1 all atom 30 dump.reax.ab
+
+run		3000
+Memory usage per processor = 11.7224 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -8505.1816            0   -8505.1816   -673.36566 
+    3000    505.80651   -8408.2747            0   -8252.9802    851.95508 
+Loop time of 5.95516 on 4 procs for 3000 steps with 104 atoms
+
+Pair  time (%) = 4.26086 (71.5491)
+Neigh time (%) = 0.158922 (2.66865)
+Comm  time (%) = 0.090479 (1.51934)
+Outpt time (%) = 2.29478e-05 (0.000385343)
+Other time (%) = 1.44487 (24.2626)
+
+Nlocal:    26 ave 35 max 13 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Nghost:    422.5 ave 452 max 377 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Neighs:    868 ave 1168 max 440 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+
+Total # of neighbors = 3472
+Ave neighs/atom = 33.3846
+Neighbor list builds = 300
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+