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lammps/test/pppm.fix1.log
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pppm.fix1.log
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LAMMPS (25 Oct 2011)
using 1 OpenMP thread(s) per MPI task
package gpu force 0 0 0.8 threads_per_atom 1
variable x index 1
variable y index 1
variable z index 1
variable xx equal 10*$x
variable xx equal 10*1
variable yy equal 10*$y
variable yy equal 10*1
variable zz equal 10*$z
variable zz equal 10*1
units lj
atom_style charge
newton off
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 10 0 ${yy} 0 ${zz}
region box block 0 10 0 10 0 ${zz}
region box block 0 10 0 10 0 10
region half block 0 ${xx} 0 ${yy} 0 4.5
region half block 0 10 0 ${yy} 0 4.5
region half block 0 10 0 10 0 4.5
create_box 2 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 3 processor grid
create_atoms 1 box
Created 4000 atoms
group ga region box
4000 atoms in group ga
group gp region half
2000 atoms in group gp
group gn subtract ga gp
2000 atoms in group gn
set group gp charge 0.5
2000 settings made for charge
set group gn charge -0.5
2000 settings made for charge
set group gn type 2
2000 settings made for type
mass 1 1.0
mass 2 1.1
velocity all create 1.44 87287 loop geom
pair_style lj/charmm/coul/long/gpu 3 5
pair_coeff 1 1 1.0 1.0
pair_coeff 2 2 0.8 0.85
kspace_style pppm/gpu 1e-4
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
timestep 0.003
thermo 100
thermo_style custom step temp evdwl ecoul epair etotal press
run 400
PPPM initialization ...
G vector = 0.58028
grid = 24 24 24
stencil order = 5
RMS precision = 4.53695e-05
using double precision FFTs
brick FFT buffer size/proc = 10933 4608 7569
Memory usage per processor = 8.59219 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
0 1.44 -4.8899635 0.59246612 2.6419489 4.8014089 -2.1553004
100 1.5653159 -3.9971059 0.53227232 2.4535607 4.8009476 4.4827936
200 1.9120678 -3.6115318 0.50248643 1.9329344 4.8003191 7.5318501
300 2.0762371 -3.6068488 0.48634618 1.6868787 4.8004559 7.7874476
400 2.1645612 -3.5670736 0.45603667 1.5544016 4.8004317 7.6600163
Loop time of 4.18109 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 2.48229 (59.3694)
Kspce time (%) = 0.915458 (21.8952)
Neigh time (%) = 0.61037 (14.5984)
Comm time (%) = 0.159194 (3.80749)
Outpt time (%) = 0.00126147 (0.0301709)
Other time (%) = 0.0125154 (0.299333)
FFT time (% of Kspce) = 0.398617 (43.5429)
FFT Gflps 3d (1d only) = 2.64515 4.52209
Nlocal: 1333.33 ave 1515 max 1240 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost: 8970 ave 9172 max 8653 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 705823 ave 803575 max 641543 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Total # of neighbors = 2117468
Ave neighs/atom = 529.367
Neighbor list builds = 20
Dangerous builds = 0
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