Update PETN benchmark.

data/benchmarks/petn/lammps/in.reaxc

+# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
+
+units		real
+atom_style	charge
+
+read_data	data.reax
+
+replicate	7 8 10
+
+velocity	all create 300.0 9999
+
+pair_style	reax/c NULL
+pair_coeff      * * ffield.reax 1 2 3 4
+
+timestep	0.1
+fix		1 all nve 
+fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
+
+thermo		10
+thermo_style	custom step temp ke pe pxx pyy pzz etotal
+
+run		100

data/benchmarks/petn/lammps/log.26Jun12.reaxc.1

+LAMMPS (30 Jun 2012)
+# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
+
+units		real
+atom_style	charge
+
+read_data	data.reax
+  orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
+  1 by 1 by 1 MPI processor grid
+  58 atoms
+
+replicate	7 8 10
+  orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
+  1 by 1 by 1 MPI processor grid
+  32480 atoms
+
+velocity	all create 300.0 9999
+
+pair_style	reax/c NULL
+pair_coeff      * * ffield.reax 1 2 3 4
+
+timestep	0.1
+fix		1 all nve 
+fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
+
+thermo		10
+thermo_style	custom step temp ke pe pxx pyy pzz etotal
+
+run		100
+Memory usage per processor = 290.813 Mbytes
+Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 
+       0          300    29044.119   -3232140.8    22822.641    -29350.75    6269.9587   -3203096.6 
+      10    297.46826    28799.011   -3231900.7    22429.993   -23451.647    8632.9947   -3203101.7 
+      20    281.19686    27223.717   -3230326.1    18750.967   -10261.149    11753.374   -3203102.4 
+      30    264.44551    25601.956   -3228706.6     11945.12    5439.3337    13773.491   -3203104.6 
+      40    259.21485    25095.556   -3228205.6    3632.1983    18743.212     13728.05   -3203110.1 
+      50    261.28805    25296.271   -3228414.6   -4398.2677    26482.197    11507.677   -3203118.3 
+      60    257.70779    24949.652   -3228077.4   -9603.7544    28618.606    8576.0388   -3203127.8 
+      70    247.45488     23957.03   -3227092.6   -11047.563    25561.983    5786.1739   -3203135.6 
+      80    245.01202    23720.528   -3226863.5   -9338.6904    17459.913    3182.5255     -3203143 
+      90    260.13701    25184.834   -3228330.7   -5428.6211    5185.3492    974.10222   -3203145.8 
+     100    283.73163    27469.118   -3230613.8    -830.3439   -9143.6599   -640.66249   -3203144.7 
+Loop time of 354.457 on 1 procs for 100 steps with 32480 atoms
+
+Pair  time (%) = 256.137 (72.2618)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.0505295 (0.0142555)
+Outpt time (%) = 0.0035758 (0.00100881)
+Other time (%) = 98.266 (27.7229)
+
+Nlocal:    32480 ave 32480 max 32480 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    45128 ave 45128 max 45128 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 12778082
+Ave neighs/atom = 393.414
+Neighbor list builds = 0
+Dangerous builds = 0

data/benchmarks/petn/lammps/log.26Jun12.reaxc.4

+LAMMPS (30 Jun 2012)
+# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
+
+units		real
+atom_style	charge
+
+read_data	data.reax
+  orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
+  2 by 2 by 1 MPI processor grid
+  58 atoms
+
+replicate	7 8 10
+  orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
+  1 by 2 by 2 MPI processor grid
+  32480 atoms
+
+velocity	all create 300.0 9999
+
+pair_style	reax/c NULL
+pair_coeff      * * ffield.reax 1 2 3 4
+
+timestep	0.1
+fix		1 all nve 
+fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
+
+thermo		10
+thermo_style	custom step temp ke pe pxx pyy pzz etotal
+
+run		100
+Memory usage per processor = 93.1709 Mbytes
+Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 
+       0          300    29044.119   -3232140.8    22822.641    -29350.75    6269.9587   -3203096.6 
+      10    297.46826    28799.012   -3231900.7    22429.987   -23451.646    8633.0049   -3203101.7 
+      20    281.19693    27223.723   -3230326.1    18751.296   -10260.898    11753.565   -3203102.3 
+      30    264.44558    25601.963   -3228706.6    11944.966    5439.2052    13773.246   -3203104.6 
+      40    259.21484    25095.555   -3228205.6    3631.8687    18742.959    13727.737   -3203110.1 
+      50    261.28801    25296.266   -3228414.6   -4398.3911    26482.009    11507.488   -3203118.3 
+      60    257.70778    24949.652   -3228077.4   -9603.7946    28618.812    8576.0854   -3203127.8 
+      70    247.45493    23957.034   -3227092.6   -11047.674    25561.879    5786.0486   -3203135.6 
+      80    245.01206    23720.532   -3226863.5   -9338.5522    17460.083    3182.5874     -3203143 
+      90    260.13702    25184.835   -3228330.6    -5427.889    5185.8606    974.51576   -3203145.8 
+     100    283.73164    27469.118   -3230613.8   -830.13211   -9143.6107   -640.56137   -3203144.7 
+Loop time of 111.882 on 4 procs for 100 steps with 32480 atoms
+
+Pair  time (%) = 78.4446 (70.1135)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 2.94055 (2.62825)
+Outpt time (%) = 0.00161415 (0.00144272)
+Other time (%) = 30.4955 (27.2568)
+
+Nlocal:    8120 ave 8120 max 8120 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    21992 ave 21992 max 21992 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 13930976
+Ave neighs/atom = 428.909
+Neighbor list builds = 0
+Dangerous builds = 0