Dear LAMMPS experts,
I am running the same LAMMPS input-file in my laptop and in a cluster, then I am getting different energy results. As an example:
Laptop:
LAMMPS (17 Nov 2015)
WARNING: OMP_NUM_THREADS environment is not set. (…/comm.cpp:90)
using 1 OpenMP thread(s) per MPI task
Reading data file …
orthogonal box = (0.5 -1 -1) to (30.5 560 560)
1 by 1 by 1 MPI processor grid
reading atoms …
251000 atoms
scanning bonds …
1 = max bonds/atom
scanning angles …
1 = max angles/atom
reading bonds …
999 bonds
reading angles …
998 angles
Finding 1-2 1-3 1-4 neighbors …
Special bond factors lj: 0 0 0
Special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
1000 atoms in group Mychain
250000 atoms in group Mywall
Finding 1-2 1-3 1-4 neighbors …
Special bond factors lj: 0 1 1
Special bond factors coul: 0 1 1
2 = max # of 1-2 neighbors
2 = max # of special neighbors
Neighbor list info …
1 neighbor list requests
update every 1 steps, delay 1 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4
ghost atom cutoff = 4
binsize = 2, bins = 15 281 281
Setting up Verlet run …
Unit style : lj
Current step: 0
Time step : 0.01
Memory usage per processor = 98.5849 Mbytes
Step Temp TotEng PotEng
0 0.33598673 -12.065376 -12.569354
10 0.43892722 -11.910791 -12.569179
20 0.54625828 -11.749889 -12.569274
30 0.6532704 -11.589248 -12.56915
40 0.75605272 -11.435186 -12.56926
50 0.85027021 -11.293802 -12.569202
Cluster:
LAMMPS (22 Aug 2018)
Reading data file …
orthogonal box = (0.5 -1 -1) to (30.5 560 560)
1 by 1 by 1 MPI processor grid
reading atoms …
251000 atoms
scanning bonds …
1 = max bonds/atom
scanning angles …
1 = max angles/atom
reading bonds …
999 bonds
reading angles …
998 angles
Finding 1-2 1-3 1-4 neighbors …
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
1000 atoms in group Mychain
250000 atoms in group Mywall
Finding 1-2 1-3 1-4 neighbors …
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
2 = max # of 1-2 neighbors
6 = max # of special neighbors
Neighbor list info …
update every 1 steps, delay 1 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.12246
ghost atom cutoff = 2.12246
binsize = 1.06123, bins = 29 529 529
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Setting up Verlet run …
Unit style : lj
Current step : 0
Time step : 0.01
Per MPI rank memory allocation (min/avg/max) = 141.2 | 141.2 | 141.2 Mbytes
Step Temp TotEng PotEng
0 0.33598673 0.58836987 0.084391783
10 0.43892722 0.74295456 0.084566354
20 0.54625828 0.90385623 0.084472069
30 0.6532704 1.0644976 0.084595946
40 0.75605272 1.2185601 0.084485498
50 0.85027021 1.3599441 0.084543855
Is this problem related with different LAMMPS versions? Or about the neighbor list / atom modify? the cuttoff of Lennard-Jones potential? Could you give me any help?
-
I am using:
neighbor 1 bin
neigh_modify every 1 delay 1 check yes
atom_modify sort 0 0
Thanks in advance,
Marcio