Ca.log.lammps
From EVOCD
This is the main output file from LAMMPS. It will information about contain minimization/molecular dynamics steps, physical properties of the system, error codes etc. You can customize what properties to output through LAMMPS commands
LAMMPS (30 Mar 2010)
# Test of MEAM potential for Calcium system
units metal
boundary p p p
atom_style atomic
read_data data.meam
orthogonal box = (0 0 0) to (5.58 5.58 5.58)
1 by 1 by 1 processor grid
4 atoms
pair_style meam
pair_coeff * * library.meam Ca Ca.meam Ca
neighbor 2.0 bin
neigh_modify delay 10
thermo 1
dump 1 all custom 1 dump.meam id type x y z
minimize 1.0e-8 1.0e-8 100 10000
Memory usage per processor = 5.53511 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -7.36 0 -7.36 0.00076632265
1 0 -7.36 0 -7.36 0.00076632265
Loop time of 0.000371933 on 1 procs for 1 steps with 4 atoms
Minimization stats:
Stopping criterion = search direction is not downhill
Energy initial, next-to-last, final =
-7.36000000036 -7.36000000036 -7.36000000036
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 0
Pair time (%) = 0.000304937 (81.9872)
Neigh time (%) = 0 (0)
Comm time (%) = 1.00136e-05 (2.69231)
Outpt time (%) = 0 (0)
Other time (%) = 5.6982e-05 (15.3205)
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 360 ave 360 max 360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 156 ave 156 max 156 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 312 ave 312 max 312 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 312
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
run 0
Memory usage per processor = 4.84819 Mbytes
Step Temp E_pair E_mol TotEng Press
1 0 -7.36 0 -7.36 0.00076632265
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0 (0)
Outpt time (%) = 0 (0)
Other time (%) = 9.53674e-07 (100)
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 360 ave 360 max 360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 156 ave 156 max 156 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 312 ave 312 max 312 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 312
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
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