update LATTE package examples
This commit is contained in:
Axel Kohlmeyer
@ -1,35 +1,35 @@
|
||||
# Simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.graphene
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all box/relax iso 0.0 vmax 0.001
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix 2 all latte
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom etotal
|
||||
@ -9,7 +9,7 @@ read_data data.water
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
@ -17,7 +17,7 @@ neigh_modify every 1 delay 0 check yes
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all latte NULL
|
||||
fix 2 all latte
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
@ -44,7 +44,7 @@ read_data data.ch4
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
@ -53,7 +53,7 @@ timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix 2 all latte
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
@ -1,40 +0,0 @@
|
||||
# simple sucrose model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.sucrose
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
@ -1,35 +1,35 @@
|
||||
# simple sucrose model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.sucrose
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix 2 all latte
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
@ -37,4 +37,4 @@ thermo_style custom step temp pe etotal press
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
run 100
|
||||
|
||||
@ -1,40 +0,0 @@
|
||||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
@ -1,35 +1,35 @@
|
||||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix 2 all latte
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
@ -37,4 +37,4 @@ thermo_style custom step temp pe etotal press
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
run 100
|
||||
|
||||
@ -1,35 +1,35 @@
|
||||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix 2 all latte
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
179
examples/latte/log.13Sep22.latte.graphene.boxrelax.g++.1
Normal file
179
examples/latte/log.13Sep22.latte.graphene.boxrelax.g++.1
Normal file
@ -0,0 +1,179 @@
|
||||
LAMMPS (3 Aug 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.graphene
|
||||
Reading data file ...
|
||||
triclinic box = (0 0 0) to (10 8 20) with tilt (4.8985872e-16 1.2246468e-15 1.2246468e-15)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
32 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all box/relax iso 0.0 vmax 0.001
|
||||
|
||||
fix 2 all latte
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom etotal
|
||||
|
||||
# minimization
|
||||
|
||||
thermo 1
|
||||
fix 3 all print 1 "Total Energy ="
|
||||
min_style cg
|
||||
min_modify dmax 0.1
|
||||
min_modify line quadratic
|
||||
minimize 1.0e-4 1.0e-4 10000 10000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 11 9 20
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton/tri
|
||||
stencil: half/bin/3d/tri
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes
|
||||
TotEng
|
||||
-247.46002
|
||||
-247.67224
|
||||
-247.87937
|
||||
-248.08148
|
||||
-248.27865
|
||||
-248.47096
|
||||
-248.65851
|
||||
-248.84137
|
||||
-249.01964
|
||||
-249.19342
|
||||
-249.36281
|
||||
-249.52791
|
||||
-249.68883
|
||||
-249.8457
|
||||
-249.99865
|
||||
-250.1478
|
||||
-250.29332
|
||||
-250.43535
|
||||
-250.57409
|
||||
-250.70972
|
||||
-250.84247
|
||||
-250.97258
|
||||
-251.10035
|
||||
-251.2261
|
||||
-251.35021
|
||||
-251.47314
|
||||
-251.59543
|
||||
-251.71776
|
||||
-251.84096
|
||||
-251.9661
|
||||
-252.09459
|
||||
-252.22833
|
||||
-252.37003
|
||||
-252.52371
|
||||
-252.69578
|
||||
-252.89752
|
||||
-253.15197
|
||||
-253.52044
|
||||
-254.31418
|
||||
-255.6175
|
||||
-256.8162
|
||||
-258.1227
|
||||
-259.38401
|
||||
-260.74831
|
||||
-262.03991
|
||||
-263.5463
|
||||
-264.70486
|
||||
-267.69143
|
||||
-267.88682
|
||||
-269.0352
|
||||
-270.602
|
||||
-270.65395
|
||||
-270.7429
|
||||
-271.55831
|
||||
-271.81159
|
||||
-271.87447
|
||||
-273.03096
|
||||
-273.23109
|
||||
-273.27869
|
||||
-273.34621
|
||||
-273.4082
|
||||
-273.45599
|
||||
-273.53849
|
||||
-273.57478
|
||||
-273.71381
|
||||
-273.74092
|
||||
Loop time of 20.5496 on 1 procs for 65 steps with 32 atoms
|
||||
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-247.460020562055 -273.713813242259 -273.740918498854
|
||||
Force two-norm initial, final = 201.60784 9.4927634
|
||||
Force max component initial, final = 188.92406 2.4327308
|
||||
Final line search alpha, max atom move = 0.00022885545 0.0005567437
|
||||
Iterations, force evaluations = 65 65
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 7.7869e-05 | 7.7869e-05 | 7.7869e-05 | 0.0 | 0.00
|
||||
Bond | 3.531e-06 | 3.531e-06 | 3.531e-06 | 0.0 | 0.00
|
||||
Neigh | 1.3988e-05 | 1.3988e-05 | 1.3988e-05 | 0.0 | 0.00
|
||||
Comm | 0.00014355 | 0.00014355 | 0.00014355 | 0.0 | 0.00
|
||||
Output | 0.00071475 | 0.00071475 | 0.00071475 | 0.0 | 0.00
|
||||
Modify | 20.547 | 20.547 | 20.547 | 0.0 | 99.99
|
||||
Other | | 0.001683 | | | 0.01
|
||||
|
||||
Nlocal: 32 ave 32 max 32 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 48 ave 48 max 48 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 48
|
||||
Ave neighs/atom = 1.5
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:20
|
||||
189
examples/latte/log.13Sep22.latte.multiple.g++.1
Normal file
189
examples/latte/log.13Sep22.latte.multiple.g++.1
Normal file
@ -0,0 +1,189 @@
|
||||
LAMMPS (3 Aug 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (6.267 6.267 6.267)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
24 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all latte
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 10
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -104.95596 -104.95596 48235.442
|
||||
10 336.53107 -105.96027 -104.95977 97996.851
|
||||
Loop time of 0.334108 on 1 procs for 10 steps with 24 atoms
|
||||
|
||||
Performance: 0.646 ns/day, 37.123 hours/ns, 29.930 timesteps/s
|
||||
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.714e-06 | 3.714e-06 | 3.714e-06 | 0.0 | 0.00
|
||||
Bond | 5.02e-07 | 5.02e-07 | 5.02e-07 | 0.0 | 0.00
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 1.1209e-05 | 1.1209e-05 | 1.1209e-05 | 0.0 | 0.00
|
||||
Output | 2.3638e-05 | 2.3638e-05 | 2.3638e-05 | 0.0 | 0.01
|
||||
Modify | 0.33404 | 0.33404 | 0.33404 | 0.0 | 99.98
|
||||
Other | | 2.795e-05 | | | 0.01
|
||||
|
||||
Nlocal: 24 ave 24 max 24 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 71 ave 71 max 71 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 37 ave 37 max 37 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 37
|
||||
Ave neighs/atom = 1.5416667
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
# Clear up previus calculation
|
||||
|
||||
clear
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
|
||||
# simple CH4 molecule with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.ch4
|
||||
Reading data file ...
|
||||
triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
5 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.007 seconds
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 10
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 20 13 12
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton/tri
|
||||
stencil: half/bin/3d/tri
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.902 | 5.902 | 5.902 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -23.980353 -23.980353 348.02716
|
||||
10 19.123149 -23.990297 -23.98041 18.774332
|
||||
Loop time of 0.0121573 on 1 procs for 10 steps with 5 atoms
|
||||
|
||||
Performance: 17.767 ns/day, 1.351 hours/ns, 822.549 timesteps/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.224e-06 | 1.224e-06 | 1.224e-06 | 0.0 | 0.01
|
||||
Bond | 2.93e-07 | 2.93e-07 | 2.93e-07 | 0.0 | 0.00
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 3.845e-06 | 3.845e-06 | 3.845e-06 | 0.0 | 0.03
|
||||
Output | 8.633e-06 | 8.633e-06 | 8.633e-06 | 0.0 | 0.07
|
||||
Modify | 0.012132 | 0.012132 | 0.012132 | 0.0 | 99.80
|
||||
Other | | 1.089e-05 | | | 0.09
|
||||
|
||||
Nlocal: 5 ave 5 max 5 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7 ave 7 max 7 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 10 ave 10 max 10 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 10
|
||||
Ave neighs/atom = 2
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:00
|
||||
112
examples/latte/log.13Sep22.latte.sucrose.md.g++.1
Normal file
112
examples/latte/log.13Sep22.latte.sucrose.md.g++.1
Normal file
@ -0,0 +1,112 @@
|
||||
LAMMPS (3 Aug 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# simple sucrose model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.sucrose
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (17.203 18.009 21.643)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
45 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 18 19 22
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.93 | 5.93 | 5.93 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -251.26617 -251.26617 16.617233
|
||||
10 0.025263738 -251.26631 -251.26617 8.0576369
|
||||
20 0.034232485 -251.26636 -251.26617 1.6672772
|
||||
30 0.059079585 -251.2665 -251.26617 11.058355
|
||||
40 0.055499785 -251.26648 -251.26617 14.837599
|
||||
50 0.058499496 -251.2665 -251.26617 6.7180488
|
||||
60 0.071094531 -251.26657 -251.26617 6.6131215
|
||||
70 0.084309398 -251.26665 -251.26617 12.372502
|
||||
80 0.1089929 -251.26679 -251.26617 8.8352747
|
||||
90 0.11378255 -251.26681 -251.26617 5.1175071
|
||||
100 0.13003967 -251.26691 -251.26617 8.2429118
|
||||
Loop time of 14.4456 on 1 procs for 100 steps with 45 atoms
|
||||
|
||||
Performance: 0.150 ns/day, 160.507 hours/ns, 6.923 timesteps/s
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 7.5758e-05 | 7.5758e-05 | 7.5758e-05 | 0.0 | 0.00
|
||||
Bond | 6.748e-06 | 6.748e-06 | 6.748e-06 | 0.0 | 0.00
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 9.0137e-05 | 9.0137e-05 | 9.0137e-05 | 0.0 | 0.00
|
||||
Output | 0.00025976 | 0.00025976 | 0.00025976 | 0.0 | 0.00
|
||||
Modify | 14.445 | 14.445 | 14.445 | 0.0 | 99.99
|
||||
Other | | 0.0005283 | | | 0.00
|
||||
|
||||
Nlocal: 45 ave 45 max 45 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 59 ave 59 max 59 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 59
|
||||
Ave neighs/atom = 1.3111111
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:14
|
||||
112
examples/latte/log.13Sep22.latte.water.md.g++.1
Normal file
112
examples/latte/log.13Sep22.latte.water.md.g++.1
Normal file
@ -0,0 +1,112 @@
|
||||
LAMMPS (3 Aug 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (6.267 6.267 6.267)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
24 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -104.95596 -104.95596 48235.442
|
||||
10 336.53107 -105.96027 -104.95977 97996.851
|
||||
20 529.06408 -106.53023 -104.95733 131519.85
|
||||
30 753.62603 -107.19952 -104.959 49296.66
|
||||
40 716.65648 -107.08803 -104.95742 28307.121
|
||||
50 824.04392 -107.40823 -104.95836 102167.59
|
||||
60 933.56146 -107.73479 -104.95933 92508.517
|
||||
70 851.18489 -107.48767 -104.95711 13993.262
|
||||
80 999.8028 -107.93147 -104.95907 36700.736
|
||||
90 998.77488 -107.9257 -104.95636 107233.54
|
||||
100 1281.4438 -108.76963 -104.95992 49702.386
|
||||
Loop time of 3.14578 on 1 procs for 100 steps with 24 atoms
|
||||
|
||||
Performance: 0.687 ns/day, 34.953 hours/ns, 31.789 timesteps/s
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.0818e-05 | 3.0818e-05 | 3.0818e-05 | 0.0 | 0.00
|
||||
Bond | 4.704e-06 | 4.704e-06 | 4.704e-06 | 0.0 | 0.00
|
||||
Neigh | 1.8668e-05 | 1.8668e-05 | 1.8668e-05 | 0.0 | 0.00
|
||||
Comm | 0.00010831 | 0.00010831 | 0.00010831 | 0.0 | 0.00
|
||||
Output | 0.00021087 | 0.00021087 | 0.00021087 | 0.0 | 0.01
|
||||
Modify | 3.1452 | 3.1452 | 3.1452 | 0.0 | 99.98
|
||||
Other | | 0.0002339 | | | 0.01
|
||||
|
||||
Nlocal: 24 ave 24 max 24 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 77 ave 77 max 77 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 31 ave 31 max 31 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 31
|
||||
Ave neighs/atom = 1.2916667
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:03
|
||||
122
examples/latte/log.13Sep22.latte.water.min.g++.1
Normal file
122
examples/latte/log.13Sep22.latte.water.min.g++.1
Normal file
@ -0,0 +1,122 @@
|
||||
LAMMPS (3 Aug 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (6.267 6.267 6.267)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
24 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# minimization
|
||||
|
||||
thermo 10
|
||||
|
||||
min_style fire
|
||||
minimize 1.0e-4 1.0e-4 500 500
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -104.95596 -104.95596 48235.442
|
||||
10 853.69689 -106.31143 -103.7734 79191.444
|
||||
20 1112.0893 -107.2723 -103.96607 82675.468
|
||||
30 1897.6249 -108.36769 -102.72608 71447.508
|
||||
40 3068.3491 -110.06452 -100.94237 47627.967
|
||||
50 3.730935 -110.16042 -110.14932 5913.0643
|
||||
60 28.603141 -110.18885 -110.10381 5778.8586
|
||||
66 54.717686 -110.21503 -110.05236 5739.5831
|
||||
Loop time of 2.48723 on 1 procs for 66 steps with 24 atoms
|
||||
|
||||
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-104.955957263186 -110.209885831179 -110.215033825672
|
||||
Force two-norm initial, final = 19.119006 0.51695213
|
||||
Force max component initial, final = 11.775801 0.1663917
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 66 69
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.7159e-05 | 2.7159e-05 | 2.7159e-05 | 0.0 | 0.00
|
||||
Bond | 3.124e-06 | 3.124e-06 | 3.124e-06 | 0.0 | 0.00
|
||||
Neigh | 1.0201e-05 | 1.0201e-05 | 1.0201e-05 | 0.0 | 0.00
|
||||
Comm | 0.000109 | 0.000109 | 0.000109 | 0.0 | 0.00
|
||||
Output | 0.00010568 | 0.00010568 | 0.00010568 | 0.0 | 0.00
|
||||
Modify | 2.4866 | 2.4866 | 2.4866 | 0.0 | 99.98
|
||||
Other | | 0.0003552 | | | 0.01
|
||||
|
||||
Nlocal: 24 ave 24 max 24 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 75 ave 75 max 75 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 33 ave 33 max 33 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 33
|
||||
Ave neighs/atom = 1.375
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
@ -1,406 +0,0 @@
|
||||
The log file for latte_lib
|
||||
|
||||
CONTROL{ }
|
||||
|
||||
WARNING: variable JobName= is missing. I will use a default value instead ...
|
||||
WARNING: variable PARAMPATH= is missing. I will use a default value instead ...
|
||||
WARNING: variable DEBUGON= is missing. I will use a default value instead ...
|
||||
WARNING: variable FERMIM= is missing. I will use a default value instead ...
|
||||
WARNING: variable CGORLIB= is missing. I will use a default value instead ...
|
||||
WARNING: variable NORECS= is missing. I will use a default value instead ...
|
||||
WARNING: variable VDWON= is missing. I will use a default value instead ...
|
||||
WARNING: variable ORDERNMOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable LCNON= is missing. I will use a default value instead ...
|
||||
WARNING: variable LCNITER= is missing. I will use a default value instead ...
|
||||
WARNING: variable MDON= is missing. I will use a default value instead ...
|
||||
WARNING: variable PBCON= is missing. I will use a default value instead ...
|
||||
WARNING: variable RESTART= is missing. I will use a default value instead ...
|
||||
WARNING: variable NGPU= is missing. I will use a default value instead ...
|
||||
WARNING: variable COMPFORCE= is missing. I will use a default value instead ...
|
||||
WARNING: variable DOSFIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable INTS2FIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable NFITSTEP= is missing. I will use a default value instead ...
|
||||
WARNING: variable QFIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPFITON= is missing. I will use a default value instead ...
|
||||
WARNING: variable ALLFITON= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPSTEP= is missing. I will use a default value instead ...
|
||||
WARNING: variable BISTEP= is missing. I will use a default value instead ...
|
||||
WARNING: variable PP2FIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable BINT2FIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPNMOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPNGEOM= is missing. I will use a default value instead ...
|
||||
WARNING: variable PARREP= is missing. I will use a default value instead ...
|
||||
WARNING: variable VERBOSE= is missing. I will use a default value instead ...
|
||||
WARNING: variable MIXER= is missing. I will use a default value instead ...
|
||||
WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
|
||||
WARNING: variable CGTOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable COULACC= is missing. I will use a default value instead ...
|
||||
WARNING: variable COULCUT= is missing. I will use a default value instead ...
|
||||
WARNING: variable COULR1= is missing. I will use a default value instead ...
|
||||
WARNING: variable CHTOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable BETA= is missing. I will use a default value instead ...
|
||||
WARNING: variable MCSIGMA= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPBETA= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPSIGMA= is missing. I will use a default value instead ...
|
||||
WARNING: variable ER= is missing. I will use a default value instead ...
|
||||
WARNING: variable INITIALIZED= is missing. I will use a default value instead ...
|
||||
|
||||
|
||||
############### Parameters used for this run ################
|
||||
CONTROL{
|
||||
xControl= 1
|
||||
DEBUGON= 0
|
||||
FERMIM= 6
|
||||
CGORLIB= 1
|
||||
NORECS= 1
|
||||
ENTROPYKIND= 1
|
||||
PPOTON= 1
|
||||
VDWON= 0
|
||||
SPINON= 0
|
||||
ELECTRO= 1
|
||||
ELECMETH= 0
|
||||
MAXSCF= 450
|
||||
MINSP2ITER= 22
|
||||
FULLQCONV= 1
|
||||
QITER= 3
|
||||
ORDERNMOL= 0
|
||||
SPARSEON= 1
|
||||
THRESHOLDON= 1
|
||||
FILLINSTOP= 100
|
||||
BLKSZ= 4
|
||||
MSPARSE= 1500
|
||||
LCNON= 0
|
||||
LCNITER= 4
|
||||
RELAX= 0
|
||||
MAXITER= 100000
|
||||
MDON= 1
|
||||
PBCON= 1
|
||||
RESTART= 0
|
||||
CHARGE= 0
|
||||
XBO= 1
|
||||
XBODISON= 1
|
||||
XBODISORDER= 5
|
||||
NGPU= 2
|
||||
KON= 0
|
||||
COMPFORCE= 1
|
||||
DOSFIT= 0
|
||||
INTS2FIT= 1
|
||||
NFITSTEP= 5000
|
||||
QFIT= 0
|
||||
PPFITON= 0
|
||||
ALLFITON= 0
|
||||
PPSTEP= 500
|
||||
BISTEP= 500
|
||||
PP2FIT= 2
|
||||
BINT2FIT= 6
|
||||
PPNMOL= 10
|
||||
PPNGEOM= 200
|
||||
PARREP= 0
|
||||
VERBOSE= 0
|
||||
MIXER= 0
|
||||
RESTARTLIB= 0
|
||||
CGTOL= 9.9999999747524271E-007
|
||||
KBT= 0.0000000000000000
|
||||
SPINTOL= 1.0000000000000000E-004
|
||||
ELEC_ETOL= 1.0000000474974513E-003
|
||||
ELEC_QTOL= 1.0000000000000000E-008
|
||||
COULACC= 9.9999999747524271E-007
|
||||
COULCUT= -500.00000000000000
|
||||
COULR1= 500.00000000000000
|
||||
BREAKTOL= 9.9999999999999995E-007
|
||||
QMIX= 0.25000000000000000
|
||||
SPINMIX= 0.25000000000000000
|
||||
MDMIX= 0.25000000000000000
|
||||
NUMTHRESH= 9.9999999999999995E-007
|
||||
CHTOL= 9.9999997764825821E-003
|
||||
SKIN= 1.0000000000000000
|
||||
RLXFTOL= 9.9999999999999995E-008
|
||||
BETA= 1000.0000000000000
|
||||
MCSIGMA= 0.20000000298023224
|
||||
PPBETA= 1000.0000000000000
|
||||
PPSIGMA= 9.9999997764825821E-003
|
||||
ER= 1.0000000000000000
|
||||
JobName=MyJob
|
||||
BASISTYPE=NONORTHO
|
||||
SP2CONV=REL
|
||||
RELAXTYPE=SD
|
||||
PARAMPATH=./TBparam
|
||||
COORDSFILE=./coords.dat
|
||||
INITIALIZED= F
|
||||
}
|
||||
|
||||
./TBparam/electrons.dat
|
||||
MDCONTROL{ }
|
||||
|
||||
WARNING: variable RNDIST= is missing. I will use a default value instead ...
|
||||
WARNING: variable SEEDINIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable NPTTYPE= is missing. I will use a default value instead ...
|
||||
WARNING: variable UDNEIGH= is missing. I will use a default value instead ...
|
||||
WARNING: variable DUMPFREQ= is missing. I will use a default value instead ...
|
||||
WARNING: variable RSFREQ= is missing. I will use a default value instead ...
|
||||
WARNING: variable WRTFREQ= is missing. I will use a default value instead ...
|
||||
WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ...
|
||||
WARNING: variable THERMPER= is missing. I will use a default value instead ...
|
||||
WARNING: variable THERMRUN= is missing. I will use a default value instead ...
|
||||
WARNING: variable NVTON= is missing. I will use a default value instead ...
|
||||
WARNING: variable NPTON= is missing. I will use a default value instead ...
|
||||
WARNING: variable AVEPER= is missing. I will use a default value instead ...
|
||||
WARNING: variable SEED= is missing. I will use a default value instead ...
|
||||
WARNING: variable SHOCKON= is missing. I will use a default value instead ...
|
||||
WARNING: variable SHOCKSTART= is missing. I will use a default value instead ...
|
||||
WARNING: variable SHOCKDIR= is missing. I will use a default value instead ...
|
||||
WARNING: variable MDADAPT= is missing. I will use a default value instead ...
|
||||
WARNING: variable GETHUG= is missing. I will use a default value instead ...
|
||||
WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
|
||||
WARNING: variable DT= is missing. I will use a default value instead ...
|
||||
WARNING: variable TEMPERATURE= is missing. I will use a default value instead ...
|
||||
WARNING: variable FRICTION= is missing. I will use a default value instead ...
|
||||
WARNING: variable PTARGET= is missing. I will use a default value instead ...
|
||||
WARNING: variable UPARTICLE= is missing. I will use a default value instead ...
|
||||
WARNING: variable USHOCK= is missing. I will use a default value instead ...
|
||||
WARNING: variable C0= is missing. I will use a default value instead ...
|
||||
WARNING: variable E0= is missing. I will use a default value instead ...
|
||||
WARNING: variable V0= is missing. I will use a default value instead ...
|
||||
WARNING: variable P0= is missing. I will use a default value instead ...
|
||||
WARNING: variable DUMMY= is missing. I will use a default value instead ...
|
||||
|
||||
|
||||
############### Parameters used for this run ################
|
||||
MDCONTROL{
|
||||
MAXITER= -1
|
||||
UDNEIGH= 1
|
||||
DUMPFREQ= 250
|
||||
RSFREQ= 500
|
||||
WRTFREQ= 25
|
||||
TOINITTEMP5= 1
|
||||
THERMPER= 500
|
||||
THERMRUN= 50000
|
||||
NVTON= 0
|
||||
NPTON= 0
|
||||
AVEPER= 1000
|
||||
SEED= 54
|
||||
SHOCKON= 0
|
||||
SHOCKSTART= 100000
|
||||
SHOCKDIR= 1
|
||||
MDADAPT= 0
|
||||
GETHUG= 0
|
||||
RSLEVEL= 0
|
||||
DT= 0.25000000000000000
|
||||
TEMPERATURE= 300.00000000000000
|
||||
FRICTION= 1000.0000000000000
|
||||
PTARGET= 0.0000000000000000
|
||||
UPARTICLE= 500.00000000000000
|
||||
USHOCK= -4590.0000000000000
|
||||
C0= 1300.0000000000000
|
||||
E0= -795.72497558593750
|
||||
V0= 896.98486328125000
|
||||
P0= 8.3149001002311707E-002
|
||||
RNDIST=GAUSSIAN
|
||||
SEEDINIT=UNIFORM
|
||||
NPTTYPE=ISO
|
||||
DUMMY= F
|
||||
}
|
||||
|
||||
LIBCALLS 0
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15165627147849 13.850829743067372 0.0000000000000000 3.9653384620309846
|
||||
LIBCALLS 1
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15142147081917 13.850596160685321 0.0000000000000000 3.9653428217526296
|
||||
LIBCALLS 2
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15072431717670 13.849902902335046 0.0000000000000000 3.9653556077235628
|
||||
LIBCALLS 3
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14958682134301 13.848772166382796 0.0000000000000000 3.9653762812719782
|
||||
LIBCALLS 4
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14804481054080 13.847240065975685 0.0000000000000000 3.9654039257311324
|
||||
LIBCALLS 5
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14614669298459 13.845355347298943 0.0000000000000000 3.9654372593625880
|
||||
LIBCALLS 6
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14395200541782 13.843177681164811 0.0000000000000000 3.9654747563744728
|
||||
LIBCALLS 7
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14152950027858 13.840775605612510 0.0000000000000000 3.9655146828204026
|
||||
LIBCALLS 8
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13895477239572 13.838224210058369 0.0000000000000000 3.9655551214573213
|
||||
LIBCALLS 9
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13630808318862 13.835602658269416 0.0000000000000000 3.9655940696401335
|
||||
LIBCALLS 10
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13367156672246 13.832991646694552 0.0000000000000000 3.9656294961085377
|
||||
LIBCALLS 11
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13112695791978 13.830470890853416 0.0000000000000000 3.9656594331001127
|
||||
LIBCALLS 12
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12875304084571 13.828116721514562 0.0000000000000000 3.9656820468287637
|
||||
LIBCALLS 13
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12662314462005 13.825999860613845 0.0000000000000000 3.9656956633599689
|
||||
LIBCALLS 14
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12480303363179 13.824183432931337 0.0000000000000000 3.9656988576578489
|
||||
LIBCALLS 15
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12334906554690 13.822721254684298 0.0000000000000000 3.9656905013961525
|
||||
LIBCALLS 16
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12230649281338 13.821656427050725 0.0000000000000000 3.9656697961568699
|
||||
LIBCALLS 17
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12170820445976 13.821020251989051 0.0000000000000000 3.9656362957330207
|
||||
LIBCALLS 18
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12157378544725 13.820831478957400 0.0000000000000000 3.9655899465557289
|
||||
LIBCALLS 19
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12190902409918 13.821095885466233 0.0000000000000000 3.9655310732858191
|
||||
LIBCALLS 20
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12270578464654 13.821806190548854 0.0000000000000000 3.9654603894825375
|
||||
LIBCALLS 21
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12394226924755 13.822942298269552 0.0000000000000000 3.9653789701528157
|
||||
LIBCALLS 22
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12558369933174 13.824471866833779 0.0000000000000000 3.9652882392864672
|
||||
LIBCALLS 23
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12758334335854 13.826351196916939 0.0000000000000000 3.9651899208403507
|
||||
LIBCALLS 24
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12988392857540 13.828526429544008 0.0000000000000000 3.9650859962581815
|
||||
LIBCALLS 25
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13241933900565 13.830935038404082 0.0000000000000000 3.9649786471076300
|
||||
LIBCALLS 26
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13511663668885 13.833507593821677 0.0000000000000000 3.9648702062183578
|
||||
LIBCALLS 27
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13789821166085 13.836169765592846 0.0000000000000000 3.9647630647732250
|
||||
LIBCALLS 28
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14068416314257 13.838844520440762 0.0000000000000000 3.9646596094056243
|
||||
LIBCALLS 29
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14339478125902 13.841454456993119 0.0000000000000000 3.9645621614306648
|
||||
LIBCALLS 30
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14595299166797 13.843924209084781 0.0000000000000000 3.9644728862209537
|
||||
LIBCALLS 31
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14828672908391 13.846182838096166 0.0000000000000000 3.9643937231592781
|
||||
LIBCALLS 32
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15033121417270 13.848166127650318 0.0000000000000000 3.9643263326484774
|
||||
LIBCALLS 33
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15203097820654 13.849818691045462 0.0000000000000000 3.9642720350529470
|
||||
LIBCALLS 34
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15334158494318 13.851095804201121 0.0000000000000000 3.9642317563508436
|
||||
LIBCALLS 35
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15423101277941 13.851964884709183 0.0000000000000000 3.9642060118064197
|
||||
LIBCALLS 36
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15468060067406 13.852406550643760 0.0000000000000000 3.9641948735126151
|
||||
LIBCALLS 37
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15468556770435 13.852415210893483 0.0000000000000000 3.9641979705462513
|
||||
LIBCALLS 38
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15425506702360 13.851999160128511 0.0000000000000000 3.9642145018322728
|
||||
LIBCALLS 39
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15341177086162 13.851180175004831 0.0000000000000000 3.9642432622019754
|
||||
LIBCALLS 40
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15219100341108 13.849992631968849 0.0000000000000000 3.9642826797086155
|
||||
LIBCALLS 41
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15063948253476 13.848482189284203 0.0000000000000000 3.9643308764467280
|
||||
LIBCALLS 42
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14881366363778 13.846704095034502 0.0000000000000000 3.9643857194231229
|
||||
LIBCALLS 43
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14677783841711 13.844721197666447 0.0000000000000000 3.9644449063996254
|
||||
LIBCALLS 44
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14460195130079 13.842601745208173 0.0000000000000000 3.9645060327113080
|
||||
LIBCALLS 45
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14235930197236 13.840417063344470 0.0000000000000000 3.9645666751650537
|
||||
LIBCALLS 46
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14012416839108 13.838239201362184 0.0000000000000000 3.9646244709241216
|
||||
LIBCALLS 47
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13796944534135 13.836138629087953 0.0000000000000000 3.9646771958199687
|
||||
LIBCALLS 48
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13596436459642 13.834182058508610 0.0000000000000000 3.9647228360374207
|
||||
LIBCALLS 49
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13417236277201 13.832430452024822 0.0000000000000000 3.9647596471475066
|
||||
LIBCALLS 50
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13264918465853 13.830937266579358 0.0000000000000000 3.9647862263274365
|
||||
LIBCALLS 51
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13144121811348 13.829746970164395 0.0000000000000000 3.9648015300858930
|
||||
LIBCALLS 52
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13058418584075 13.828893856279002 0.0000000000000000 3.9648049379175174
|
||||
LIBCALLS 53
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13010212355317 13.828401171909800 0.0000000000000000 3.9647962482159476
|
||||
LIBCALLS 54
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13000675986638 13.828280567696357 0.0000000000000000 3.9647757005033171
|
||||
LIBCALLS 55
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13029725443062 13.828531873218640 0.0000000000000000 3.9647439679967813
|
||||
LIBCALLS 56
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13096031859556 13.829143196581525 0.0000000000000000 3.9647021412055241
|
||||
LIBCALLS 57
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13197071275096 13.830091344339912 0.0000000000000000 3.9646517009757813
|
||||
LIBCALLS 58
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13329208290526 13.831342554670950 0.0000000000000000 3.9645944691057076
|
||||
LIBCALLS 59
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13487817952188 13.832853532802908 0.0000000000000000 3.9645325717081379
|
||||
LIBCALLS 60
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13667431785007 13.834572772174083 0.0000000000000000 3.9644683636269380
|
||||
LIBCALLS 61
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13861917436014 13.836442137716100 0.0000000000000000 3.9644043716683206
|
||||
LIBCALLS 62
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14064674344610 13.838398678492441 0.0000000000000000 3.9643432117931376
|
||||
LIBCALLS 63
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14268847880851 13.840376626541268 0.0000000000000000 3.9642875107994442
|
||||
LIBCALLS 64
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14467552446979 13.842309527587247 0.0000000000000000 3.9642398279114381
|
||||
LIBCALLS 65
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14654097615647 13.844132438475109 0.0000000000000000 3.9642025589783412
|
||||
LIBCALLS 66
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14822207995957 13.845784117078871 0.0000000000000000 3.9641778771678413
|
||||
LIBCALLS 67
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14966231911774 13.847209123749478 0.0000000000000000 3.9641676470155103
|
||||
LIBCALLS 68
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15081329445576 13.848359751049152 0.0000000000000000 3.9641733618391299
|
||||
LIBCALLS 69
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15163634076458 13.849197700537186 0.0000000000000000 3.9641960937768981
|
||||
LIBCALLS 70
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15210380659516 13.849695432596437 0.0000000000000000 3.9642364336978391
|
||||
LIBCALLS 71
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15219997215792 13.849837127658775 0.0000000000000000 3.9642944914660605
|
||||
LIBCALLS 72
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15192153900722 13.849619213627008 0.0000000000000000 3.9643698667021590
|
||||
LIBCALLS 73
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15127769530471 13.849050434626310 0.0000000000000000 3.9644616585289247
|
||||
LIBCALLS 74
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15028974592457 13.848151458176057 0.0000000000000000 3.9645684873567908
|
||||
LIBCALLS 75
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14899032381624 13.846954040343237 0.0000000000000000 3.9646885325372980
|
||||
LIBCALLS 76
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14742221364327 13.845499789571511 0.0000000000000000 3.9648195821504211
|
||||
LIBCALLS 77
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14563684020112 13.843838588134755 0.0000000000000000 3.9649591055666282
|
||||
LIBCALLS 78
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14369246883172 13.842026744273829 0.0000000000000000 3.9651043223068876
|
||||
LIBCALLS 79
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14165219754119 13.840124957235691 0.0000000000000000 3.9652522794782556
|
||||
LIBCALLS 80
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13958181195608 13.838196181062383 0.0000000000000000 3.9653999492835532
|
||||
LIBCALLS 81
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13754757713065 13.836303471774007 0.0000000000000000 3.9655443071963385
|
||||
LIBCALLS 82
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13561405478509 13.834507896249461 0.0000000000000000 3.9656824354232736
|
||||
LIBCALLS 83
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13384198639028 13.832866571528193 0.0000000000000000 3.9658115908515681
|
||||
LIBCALLS 84
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13228634940748 13.831430891696755 0.0000000000000000 3.9659292903699495
|
||||
LIBCALLS 85
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13099461122306 13.830244986101496 0.0000000000000000 3.9660333724384569
|
||||
LIBCALLS 86
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13000526350720 13.829344440260281 0.0000000000000000 3.9661220782532145
|
||||
LIBCALLS 87
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12934661713206 13.828755299191645 0.0000000000000000 3.9661940662588862
|
||||
LIBCALLS 88
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12903595764971 13.828493364127572 0.0000000000000000 3.9662484623936765
|
||||
LIBCALLS 89
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12907904533250 13.828563786156602 0.0000000000000000 3.9662848954537067
|
||||
LIBCALLS 90
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12946994320248 13.828960955791626 0.0000000000000000 3.9663034756730777
|
||||
LIBCALLS 91
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13019123489619 13.829668684955367 0.0000000000000000 3.9663048073711558
|
||||
LIBCALLS 92
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13121457766835 13.830660675785223 0.0000000000000000 3.9662899643566578
|
||||
LIBCALLS 93
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13250159637499 13.831901269302985 0.0000000000000000 3.9662604605307470
|
||||
LIBCALLS 94
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13400508153813 13.833346464674193 0.0000000000000000 3.9662181906403653
|
||||
LIBCALLS 95
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13567049003717 13.834945196074795 0.0000000000000000 3.9661653991148187
|
||||
LIBCALLS 96
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13743766487022 13.836640848231452 0.0000000000000000 3.9661045863001441
|
||||
LIBCALLS 97
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13924277096038 13.838372983906890 0.0000000000000000 3.9660384593805307
|
||||
LIBCALLS 98
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14102036682124 13.840079246589914 0.0000000000000000 3.9659698320311318
|
||||
LIBCALLS 99
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14270555407057 13.841697390518378 0.0000000000000000 3.9659015537535014
|
||||
LIBCALLS 100
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14423615166146 13.843167378892108 0.0000000000000000 3.9658364191978137
|
||||
@ -1,406 +0,0 @@
|
||||
The log file for latte_lib
|
||||
|
||||
CONTROL{ }
|
||||
|
||||
WARNING: variable JobName= is missing. I will use a default value instead ...
|
||||
WARNING: variable PARAMPATH= is missing. I will use a default value instead ...
|
||||
WARNING: variable DEBUGON= is missing. I will use a default value instead ...
|
||||
WARNING: variable FERMIM= is missing. I will use a default value instead ...
|
||||
WARNING: variable CGORLIB= is missing. I will use a default value instead ...
|
||||
WARNING: variable NORECS= is missing. I will use a default value instead ...
|
||||
WARNING: variable VDWON= is missing. I will use a default value instead ...
|
||||
WARNING: variable ORDERNMOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable LCNON= is missing. I will use a default value instead ...
|
||||
WARNING: variable LCNITER= is missing. I will use a default value instead ...
|
||||
WARNING: variable MDON= is missing. I will use a default value instead ...
|
||||
WARNING: variable PBCON= is missing. I will use a default value instead ...
|
||||
WARNING: variable RESTART= is missing. I will use a default value instead ...
|
||||
WARNING: variable NGPU= is missing. I will use a default value instead ...
|
||||
WARNING: variable COMPFORCE= is missing. I will use a default value instead ...
|
||||
WARNING: variable DOSFIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable INTS2FIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable NFITSTEP= is missing. I will use a default value instead ...
|
||||
WARNING: variable QFIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPFITON= is missing. I will use a default value instead ...
|
||||
WARNING: variable ALLFITON= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPSTEP= is missing. I will use a default value instead ...
|
||||
WARNING: variable BISTEP= is missing. I will use a default value instead ...
|
||||
WARNING: variable PP2FIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable BINT2FIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPNMOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPNGEOM= is missing. I will use a default value instead ...
|
||||
WARNING: variable PARREP= is missing. I will use a default value instead ...
|
||||
WARNING: variable VERBOSE= is missing. I will use a default value instead ...
|
||||
WARNING: variable MIXER= is missing. I will use a default value instead ...
|
||||
WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
|
||||
WARNING: variable CGTOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable COULACC= is missing. I will use a default value instead ...
|
||||
WARNING: variable COULCUT= is missing. I will use a default value instead ...
|
||||
WARNING: variable COULR1= is missing. I will use a default value instead ...
|
||||
WARNING: variable CHTOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable BETA= is missing. I will use a default value instead ...
|
||||
WARNING: variable MCSIGMA= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPBETA= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPSIGMA= is missing. I will use a default value instead ...
|
||||
WARNING: variable ER= is missing. I will use a default value instead ...
|
||||
WARNING: variable INITIALIZED= is missing. I will use a default value instead ...
|
||||
|
||||
|
||||
############### Parameters used for this run ################
|
||||
CONTROL{
|
||||
xControl= 1
|
||||
DEBUGON= 0
|
||||
FERMIM= 6
|
||||
CGORLIB= 1
|
||||
NORECS= 1
|
||||
ENTROPYKIND= 1
|
||||
PPOTON= 1
|
||||
VDWON= 0
|
||||
SPINON= 0
|
||||
ELECTRO= 1
|
||||
ELECMETH= 0
|
||||
MAXSCF= 450
|
||||
MINSP2ITER= 22
|
||||
FULLQCONV= 1
|
||||
QITER= 3
|
||||
ORDERNMOL= 0
|
||||
SPARSEON= 1
|
||||
THRESHOLDON= 1
|
||||
FILLINSTOP= 100
|
||||
BLKSZ= 4
|
||||
MSPARSE= 1500
|
||||
LCNON= 0
|
||||
LCNITER= 4
|
||||
RELAX= 0
|
||||
MAXITER= 100000
|
||||
MDON= 1
|
||||
PBCON= 1
|
||||
RESTART= 0
|
||||
CHARGE= 0
|
||||
XBO= 1
|
||||
XBODISON= 1
|
||||
XBODISORDER= 5
|
||||
NGPU= 2
|
||||
KON= 0
|
||||
COMPFORCE= 1
|
||||
DOSFIT= 0
|
||||
INTS2FIT= 1
|
||||
NFITSTEP= 5000
|
||||
QFIT= 0
|
||||
PPFITON= 0
|
||||
ALLFITON= 0
|
||||
PPSTEP= 500
|
||||
BISTEP= 500
|
||||
PP2FIT= 2
|
||||
BINT2FIT= 6
|
||||
PPNMOL= 10
|
||||
PPNGEOM= 200
|
||||
PARREP= 0
|
||||
VERBOSE= 0
|
||||
MIXER= 0
|
||||
RESTARTLIB= 0
|
||||
CGTOL= 9.9999999747524271E-007
|
||||
KBT= 0.0000000000000000
|
||||
SPINTOL= 1.0000000000000000E-004
|
||||
ELEC_ETOL= 1.0000000474974513E-003
|
||||
ELEC_QTOL= 1.0000000000000000E-008
|
||||
COULACC= 9.9999999747524271E-007
|
||||
COULCUT= -500.00000000000000
|
||||
COULR1= 500.00000000000000
|
||||
BREAKTOL= 9.9999999999999995E-007
|
||||
QMIX= 0.25000000000000000
|
||||
SPINMIX= 0.25000000000000000
|
||||
MDMIX= 0.25000000000000000
|
||||
NUMTHRESH= 9.9999999999999995E-007
|
||||
CHTOL= 9.9999997764825821E-003
|
||||
SKIN= 1.0000000000000000
|
||||
RLXFTOL= 9.9999999999999995E-008
|
||||
BETA= 1000.0000000000000
|
||||
MCSIGMA= 0.20000000298023224
|
||||
PPBETA= 1000.0000000000000
|
||||
PPSIGMA= 9.9999997764825821E-003
|
||||
ER= 1.0000000000000000
|
||||
JobName=MyJob
|
||||
BASISTYPE=NONORTHO
|
||||
SP2CONV=REL
|
||||
RELAXTYPE=SD
|
||||
PARAMPATH=./TBparam
|
||||
COORDSFILE=./coords.dat
|
||||
INITIALIZED= F
|
||||
}
|
||||
|
||||
./TBparam/electrons.dat
|
||||
MDCONTROL{ }
|
||||
|
||||
WARNING: variable RNDIST= is missing. I will use a default value instead ...
|
||||
WARNING: variable SEEDINIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable NPTTYPE= is missing. I will use a default value instead ...
|
||||
WARNING: variable UDNEIGH= is missing. I will use a default value instead ...
|
||||
WARNING: variable DUMPFREQ= is missing. I will use a default value instead ...
|
||||
WARNING: variable RSFREQ= is missing. I will use a default value instead ...
|
||||
WARNING: variable WRTFREQ= is missing. I will use a default value instead ...
|
||||
WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ...
|
||||
WARNING: variable THERMPER= is missing. I will use a default value instead ...
|
||||
WARNING: variable THERMRUN= is missing. I will use a default value instead ...
|
||||
WARNING: variable NVTON= is missing. I will use a default value instead ...
|
||||
WARNING: variable NPTON= is missing. I will use a default value instead ...
|
||||
WARNING: variable AVEPER= is missing. I will use a default value instead ...
|
||||
WARNING: variable SEED= is missing. I will use a default value instead ...
|
||||
WARNING: variable SHOCKON= is missing. I will use a default value instead ...
|
||||
WARNING: variable SHOCKSTART= is missing. I will use a default value instead ...
|
||||
WARNING: variable SHOCKDIR= is missing. I will use a default value instead ...
|
||||
WARNING: variable MDADAPT= is missing. I will use a default value instead ...
|
||||
WARNING: variable GETHUG= is missing. I will use a default value instead ...
|
||||
WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
|
||||
WARNING: variable DT= is missing. I will use a default value instead ...
|
||||
WARNING: variable TEMPERATURE= is missing. I will use a default value instead ...
|
||||
WARNING: variable FRICTION= is missing. I will use a default value instead ...
|
||||
WARNING: variable PTARGET= is missing. I will use a default value instead ...
|
||||
WARNING: variable UPARTICLE= is missing. I will use a default value instead ...
|
||||
WARNING: variable USHOCK= is missing. I will use a default value instead ...
|
||||
WARNING: variable C0= is missing. I will use a default value instead ...
|
||||
WARNING: variable E0= is missing. I will use a default value instead ...
|
||||
WARNING: variable V0= is missing. I will use a default value instead ...
|
||||
WARNING: variable P0= is missing. I will use a default value instead ...
|
||||
WARNING: variable DUMMY= is missing. I will use a default value instead ...
|
||||
|
||||
|
||||
############### Parameters used for this run ################
|
||||
MDCONTROL{
|
||||
MAXITER= -1
|
||||
UDNEIGH= 1
|
||||
DUMPFREQ= 250
|
||||
RSFREQ= 500
|
||||
WRTFREQ= 25
|
||||
TOINITTEMP5= 1
|
||||
THERMPER= 500
|
||||
THERMRUN= 50000
|
||||
NVTON= 0
|
||||
NPTON= 0
|
||||
AVEPER= 1000
|
||||
SEED= 54
|
||||
SHOCKON= 0
|
||||
SHOCKSTART= 100000
|
||||
SHOCKDIR= 1
|
||||
MDADAPT= 0
|
||||
GETHUG= 0
|
||||
RSLEVEL= 0
|
||||
DT= 0.25000000000000000
|
||||
TEMPERATURE= 300.00000000000000
|
||||
FRICTION= 1000.0000000000000
|
||||
PTARGET= 0.0000000000000000
|
||||
UPARTICLE= 500.00000000000000
|
||||
USHOCK= -4590.0000000000000
|
||||
C0= 1300.0000000000000
|
||||
E0= -795.72497558593750
|
||||
V0= 896.98486328125000
|
||||
P0= 8.3149001002311707E-002
|
||||
RNDIST=GAUSSIAN
|
||||
SEEDINIT=UNIFORM
|
||||
NPTTYPE=ISO
|
||||
DUMMY= F
|
||||
}
|
||||
|
||||
LIBCALLS 0
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -110.94281402417451 9.3197859655447317 0.0000000000000000 3.3331152608769714
|
||||
LIBCALLS 1
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.00875524736128 9.3653691493930946 0.0000000000000000 3.3307590218500454
|
||||
LIBCALLS 2
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.20542679804305 9.5022104076319209 0.0000000000000000 3.3237269236958826
|
||||
LIBCALLS 3
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.52938059528239 9.7304811436977623 0.0000000000000000 3.3121168872278743
|
||||
LIBCALLS 4
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.97463249071366 10.050121693432235 0.0000000000000000 3.2961492065207088
|
||||
LIBCALLS 5
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.53270518796754 10.460328095449432 0.0000000000000000 3.2761112890303719
|
||||
LIBCALLS 6
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.19233973551384 10.958848347453728 0.0000000000000000 3.2524094948032394
|
||||
LIBCALLS 7
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.93936061504219 11.541120618354967 0.0000000000000000 3.2255715906285793
|
||||
LIBCALLS 8
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.75657630591589 12.199315594286325 0.0000000000000000 3.1962412869596100
|
||||
LIBCALLS 9
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.62363727592754 12.921383532128770 0.0000000000000000 3.1652236023838971
|
||||
LIBCALLS 10
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.51738028417616 13.690253224922545 0.0000000000000000 3.1333864449223818
|
||||
LIBCALLS 11
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.41167836078414 14.483370804317431 0.0000000000000000 3.1018474945925432
|
||||
LIBCALLS 12
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.27888830961329 15.272791625586624 0.0000000000000000 3.0716022180609772
|
||||
LIBCALLS 13
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.09006809777934 16.026020995592610 0.0000000000000000 3.0437832241644842
|
||||
LIBCALLS 14
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.81665859965702 16.707725410478066 0.0000000000000000 3.0194382402972129
|
||||
LIBCALLS 15
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.43171665196000 17.282293509806884 0.0000000000000000 2.9995944159949395
|
||||
LIBCALLS 16
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.91202932933264 17.717025741135480 0.0000000000000000 2.9850159611897484
|
||||
LIBCALLS 17
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.23935305628714 17.985521384886379 0.0000000000000000 2.9763132734231292
|
||||
LIBCALLS 18
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.40195013006486 18.070687763205626 0.0000000000000000 2.9738279411203812
|
||||
LIBCALLS 19
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.39540873020161 17.966785565900089 0.0000000000000000 2.9776410698341418
|
||||
LIBCALLS 20
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.22299732491055 17.680085363043698 0.0000000000000000 2.9875419962840417
|
||||
LIBCALLS 21
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.89520311723561 17.228004261852682 0.0000000000000000 3.0030824758482719
|
||||
LIBCALLS 22
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.42892991839108 16.636927104987372 0.0000000000000000 3.0235548851138652
|
||||
LIBCALLS 23
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.84603562384113 15.939176953031323 0.0000000000000000 3.0480682132279808
|
||||
LIBCALLS 24
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.17151378155378 15.169713318754383 0.0000000000000000 3.0757033760823562
|
||||
LIBCALLS 25
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.43237009319661 14.363090728730079 0.0000000000000000 3.1053593079625457
|
||||
LIBCALLS 26
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.65587959220025 13.551051330611342 0.0000000000000000 3.1359367589132958
|
||||
LIBCALLS 27
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.86794783202731 12.760928656005802 0.0000000000000000 3.1665525874091585
|
||||
LIBCALLS 28
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.09314111752745 12.014864684105008 0.0000000000000000 3.1962157162544820
|
||||
LIBCALLS 29
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.35329645548983 11.329720850249741 0.0000000000000000 3.2241713466126849
|
||||
LIBCALLS 30
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.66766945168203 10.717501941208962 0.0000000000000000 3.2497326120829619
|
||||
LIBCALLS 31
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.05267853351812 10.186102377105355 0.0000000000000000 3.2723439005172468
|
||||
LIBCALLS 32
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.52195471723405 9.7402032028335377 0.0000000000000000 3.2915777178346559
|
||||
LIBCALLS 33
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.08654808143162 9.3821857555240076 0.0000000000000000 3.3070881064986164
|
||||
LIBCALLS 34
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.75494140290169 9.1129669843369658 0.0000000000000000 3.3186769594405297
|
||||
LIBCALLS 35
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.53346080566452 8.9326971516334606 0.0000000000000000 3.3261797960311763
|
||||
LIBCALLS 36
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.42631053676025 8.8412887543407273 0.0000000000000000 3.3295101207595583
|
||||
LIBCALLS 37
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.43567911088179 8.8387604511711384 0.0000000000000000 3.3286360397306387
|
||||
LIBCALLS 38
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.56180874683180 8.9253908783870841 0.0000000000000000 3.3235794828927934
|
||||
LIBCALLS 39
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.80290981416660 9.1016780459478674 0.0000000000000000 3.3144303393175201
|
||||
LIBCALLS 40
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.15529209572232 9.3681021116147463 0.0000000000000000 3.3012719922659173
|
||||
LIBCALLS 41
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.61284717182851 9.7246892073080176 0.0000000000000000 3.2843276907821406
|
||||
LIBCALLS 42
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.16711238367500 10.170382433756300 0.0000000000000000 3.2638758866524444
|
||||
LIBCALLS 43
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.80697882175535 10.702240750749448 0.0000000000000000 3.2402928278295451
|
||||
LIBCALLS 44
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.51862249254057 11.314512276989859 0.0000000000000000 3.2140189987358694
|
||||
LIBCALLS 45
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.28534475502829 11.997664972113199 0.0000000000000000 3.1855791836729437
|
||||
LIBCALLS 46
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.08723294353808 12.737504349188432 0.0000000000000000 3.1557205936583181
|
||||
LIBCALLS 47
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.90172272355942 13.514542609912253 0.0000000000000000 3.1252466759266087
|
||||
LIBCALLS 48
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.70392627447073 14.303827027310493 0.0000000000000000 3.0950533786893732
|
||||
LIBCALLS 49
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.46728361372288 15.075425279261220 0.0000000000000000 3.0661202668284480
|
||||
LIBCALLS 50
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.16480071670361 15.795723720235596 0.0000000000000000 3.0394030522382605
|
||||
LIBCALLS 51
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.77012122199473 16.429579578207949 0.0000000000000000 3.0158910566711334
|
||||
LIBCALLS 52
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.25943485841766 16.943195338409559 0.0000000000000000 2.9964108616830281
|
||||
LIBCALLS 53
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.61275582007269 17.307379355481601 0.0000000000000000 2.9817016064731785
|
||||
LIBCALLS 54
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.81557415209883 17.500688554193868 0.0000000000000000 2.9722905637821611
|
||||
LIBCALLS 55
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.85979389563140 17.511877645177901 0.0000000000000000 2.9685356305551474
|
||||
LIBCALLS 56
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.74454585055143 17.341170281709367 0.0000000000000000 2.9705149057151141
|
||||
LIBCALLS 57
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.47625724150488 17.000096879575938 0.0000000000000000 2.9780008785307088
|
||||
LIBCALLS 58
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.06771474420596 16.509959464438374 0.0000000000000000 2.9906138266349656
|
||||
LIBCALLS 59
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.53702830874704 15.899266098308772 0.0000000000000000 3.0078351734174715
|
||||
LIBCALLS 60
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.90667912574422 15.200652842845301 0.0000000000000000 3.0288733658622142
|
||||
LIBCALLS 61
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.20142467775943 14.447825469624703 0.0000000000000000 3.0529481020908245
|
||||
LIBCALLS 62
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.44747494197328 13.672949108115853 0.0000000000000000 3.0790791220573088
|
||||
LIBCALLS 63
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.67063237406208 12.904741667499017 0.0000000000000000 3.1063745183559131
|
||||
LIBCALLS 64
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.89550228683500 12.167344616151606 0.0000000000000000 3.1339818740985033
|
||||
LIBCALLS 65
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.14487351718614 11.479908971904207 0.0000000000000000 3.1610748652786995
|
||||
LIBCALLS 66
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.43917601644073 10.856755674815151 0.0000000000000000 3.1869042214936911
|
||||
LIBCALLS 67
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.79630542914917 10.307930318909381 0.0000000000000000 3.2107896540741994
|
||||
LIBCALLS 68
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.23118520942130 9.8399835349372715 0.0000000000000000 3.2322754400486997
|
||||
LIBCALLS 69
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.75645667348935 9.4568320682906393 0.0000000000000000 3.2508686207040949
|
||||
LIBCALLS 70
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.38220191758144 9.1605931457952803 0.0000000000000000 3.2662052636761625
|
||||
LIBCALLS 71
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.11651461323785 8.9523172650382463 0.0000000000000000 3.2778578161416640
|
||||
LIBCALLS 72
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.96490300473705 8.8325758589074610 0.0000000000000000 3.2856373346184280
|
||||
LIBCALLS 73
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.93101384064629 8.8018792766284140 0.0000000000000000 3.2893376450243901
|
||||
LIBCALLS 74
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.01657988020818 8.8609123616606951 0.0000000000000000 3.2887786713823335
|
||||
LIBCALLS 75
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.22122702505257 9.0105808374276855 0.0000000000000000 3.2838806809960044
|
||||
LIBCALLS 76
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.54255812607462 9.2518619694254909 0.0000000000000000 3.2746170980725564
|
||||
LIBCALLS 77
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.97595003796289 9.5854566564348804 0.0000000000000000 3.2610495238703536
|
||||
LIBCALLS 78
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.51445216471619 10.011242264155852 0.0000000000000000 3.2433103887056101
|
||||
LIBCALLS 79
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.14835871057100 10.527538366743359 0.0000000000000000 3.2217018278255036
|
||||
LIBCALLS 80
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.86512618816471 11.130220642932718 0.0000000000000000 3.1966546818138903
|
||||
LIBCALLS 81
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.64916580084807 11.811746817430592 0.0000000000000000 3.1687509169099037
|
||||
LIBCALLS 82
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.48162972769103 12.560201275368994 0.0000000000000000 3.1387793445426220
|
||||
LIBCALLS 83
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.34080112521505 13.358507776606700 0.0000000000000000 3.1076005013428842
|
||||
LIBCALLS 84
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.20206255799097 14.183999576696523 0.0000000000000000 3.0762625451098367
|
||||
LIBCALLS 85
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.03875955947012 15.008549885925623 0.0000000000000000 3.0458557745855401
|
||||
LIBCALLS 86
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.82281065648482 15.799445052997022 0.0000000000000000 3.0175902569508040
|
||||
LIBCALLS 87
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.52638053902615 16.521105731022047 0.0000000000000000 2.9925661691795984
|
||||
LIBCALLS 88
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.12297505178334 17.137613862262167 0.0000000000000000 2.9718740800190462
|
||||
LIBCALLS 89
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.58954501498538 17.615819283155187 0.0000000000000000 2.9563457612376758
|
||||
LIBCALLS 90
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.90768650775293 17.928615619513138 0.0000000000000000 2.9466637669908935
|
||||
LIBCALLS 91
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -123.06510359278838 18.057846294334183 0.0000000000000000 2.9432773288779130
|
||||
LIBCALLS 92
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -123.05653995529889 17.996310208253615 0.0000000000000000 2.9463730237128352
|
||||
LIBCALLS 93
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.88443709725219 17.748486968230267 0.0000000000000000 2.9557418006906766
|
||||
LIBCALLS 94
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.55804625906457 17.329857520510558 0.0000000000000000 2.9710497340098647
|
||||
LIBCALLS 95
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.09316916859144 16.764989519228550 0.0000000000000000 2.9916333369114647
|
||||
LIBCALLS 96
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.51050736457847 16.084787212290774 0.0000000000000000 3.0167038701280053
|
||||
LIBCALLS 97
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.83475656442954 15.323405512114466 0.0000000000000000 3.0451593241515909
|
||||
LIBCALLS 98
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.09218577985371 14.515310319889227 0.0000000000000000 3.0759929793994090
|
||||
LIBCALLS 99
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.30969482099719 13.692843612811791 0.0000000000000000 3.1081426979179545
|
||||
LIBCALLS 100
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.51358261827596 12.884492109393644 0.0000000000000000 3.1405428597121636
|
||||
@ -1,170 +0,0 @@
|
||||
LAMMPS (11 May 2018)
|
||||
# Simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.graphene.boxrel
|
||||
triclinic box = (0 0 0) to (10 8 20) with tilt (4.89859e-16 1.22465e-15 1.22465e-15)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
32 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all box/relax iso 0.0 vmax 0.001
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom etotal
|
||||
|
||||
# minimization
|
||||
|
||||
thermo 1
|
||||
fix 3 all print 1 "Total Energy ="
|
||||
min_style cg
|
||||
min_modify dmax 0.1
|
||||
min_modify line quadratic
|
||||
minimize 1.0e-4 1.0e-4 10000 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 11 9 20
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton/tri
|
||||
stencil: half/bin/3d/newton/tri
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.779 | 6.779 | 6.779 Mbytes
|
||||
TotEng
|
||||
-247.46002
|
||||
-247.67224
|
||||
-247.87937
|
||||
-248.08148
|
||||
-248.27865
|
||||
-248.47096
|
||||
-248.65851
|
||||
-248.84137
|
||||
-249.01964
|
||||
-249.19342
|
||||
-249.36281
|
||||
-249.52791
|
||||
-249.68883
|
||||
-249.8457
|
||||
-249.99865
|
||||
-250.1478
|
||||
-250.29332
|
||||
-250.43535
|
||||
-250.57409
|
||||
-250.70972
|
||||
-250.84247
|
||||
-250.97258
|
||||
-251.10035
|
||||
-251.2261
|
||||
-251.35021
|
||||
-251.47314
|
||||
-251.59543
|
||||
-251.71776
|
||||
-251.84096
|
||||
-251.9661
|
||||
-252.09459
|
||||
-252.22833
|
||||
-252.37003
|
||||
-252.52371
|
||||
-252.69578
|
||||
-252.89752
|
||||
-253.15197
|
||||
-253.52044
|
||||
-254.31418
|
||||
-255.6175
|
||||
-256.8162
|
||||
-258.1227
|
||||
-259.38401
|
||||
-260.74831
|
||||
-262.03991
|
||||
-263.5463
|
||||
-264.70486
|
||||
-267.69144
|
||||
-267.88682
|
||||
-269.03519
|
||||
-270.60187
|
||||
-270.65382
|
||||
-270.74279
|
||||
-271.55883
|
||||
-271.81248
|
||||
-271.87529
|
||||
-273.01494
|
||||
-273.23948
|
||||
-273.28719
|
||||
-273.35272
|
||||
-273.41591
|
||||
-273.46274
|
||||
-273.54755
|
||||
-273.58318
|
||||
-273.73111
|
||||
-273.75754
|
||||
Loop time of 39.4155 on 1 procs for 65 steps with 32 atoms
|
||||
|
||||
1582.4% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-247.460020579 -273.731112592 -273.757543461
|
||||
Force two-norm initial, final = 201.608 9.43485
|
||||
Force max component initial, final = 188.924 2.41297
|
||||
Final line search alpha, max atom move = 0.000223273 0.00053875
|
||||
Iterations, force evaluations = 65 65
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.00
|
||||
Bond | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00
|
||||
Neigh | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00
|
||||
Comm | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00
|
||||
Output | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.00
|
||||
Modify | 39.412 | 39.412 | 39.412 | 0.0 | 99.99
|
||||
Other | | 0.00127 | | | 0.00
|
||||
|
||||
Nlocal: 32 ave 32 max 32 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 48 ave 48 max 48 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 48
|
||||
Ave neighs/atom = 1.5
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:40
|
||||
@ -1,103 +0,0 @@
|
||||
LAMMPS (11 May 2018)
|
||||
# simple sucrose model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.sucrose
|
||||
orthogonal box = (0 0 0) to (17.203 18.009 21.643)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
45 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 18 19 22
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 0.5064 | 0.5064 | 0.5064 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -251.26617 -251.26617 16.617234
|
||||
10 0.025263709 -251.26631 -251.26617 8.0576708
|
||||
20 0.034232467 -251.26636 -251.26617 1.6673442
|
||||
30 0.059079556 -251.2665 -251.26617 11.058458
|
||||
40 0.055499766 -251.26648 -251.26617 14.837775
|
||||
50 0.058499509 -251.2665 -251.26617 6.7183113
|
||||
60 0.071094535 -251.26657 -251.26617 6.6133687
|
||||
70 0.084309439 -251.26665 -251.26617 12.372721
|
||||
80 0.1089929 -251.26679 -251.26617 8.8355516
|
||||
90 0.11378257 -251.26681 -251.26617 5.1177922
|
||||
100 0.13003966 -251.26691 -251.26617 8.2431185
|
||||
Loop time of 27.8386 on 1 procs for 100 steps with 45 atoms
|
||||
|
||||
Performance: 0.078 ns/day, 309.318 hours/ns, 3.592 timesteps/s
|
||||
1799.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00
|
||||
Bond | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00
|
||||
Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00
|
||||
Modify | 27.837 | 27.837 | 27.837 | 0.0 |100.00
|
||||
Other | | 0.0005403 | | | 0.00
|
||||
|
||||
Nlocal: 45 ave 45 max 45 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 59 ave 59 max 59 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 59
|
||||
Ave neighs/atom = 1.31111
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:28
|
||||
@ -1,103 +0,0 @@
|
||||
LAMMPS (11 May 2018)
|
||||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
orthogonal box = (0 0 0) to (6.267 6.267 6.267)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
24 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -104.95594 -104.95594 48236.006
|
||||
10 336.5303 -105.96026 -104.95976 97997.303
|
||||
20 529.06385 -106.53021 -104.95731 131520.49
|
||||
30 753.62616 -107.1995 -104.95898 49297.371
|
||||
40 716.6565 -107.08802 -104.95741 28307.272
|
||||
50 824.04417 -107.40822 -104.95835 102167.48
|
||||
60 933.56056 -107.73478 -104.95932 92508.792
|
||||
70 851.18518 -107.48766 -104.95711 13993.28
|
||||
80 999.80265 -107.93146 -104.95906 36700.417
|
||||
90 998.77707 -107.92569 -104.95634 107233.7
|
||||
100 1281.4446 -108.76961 -104.95989 49703.193
|
||||
Loop time of 10.6388 on 1 procs for 100 steps with 24 atoms
|
||||
|
||||
Performance: 0.203 ns/day, 118.209 hours/ns, 9.400 timesteps/s
|
||||
6459.7% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00
|
||||
Bond | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00
|
||||
Neigh | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00
|
||||
Comm | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00
|
||||
Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00
|
||||
Modify | 10.637 | 10.637 | 10.637 | 0.0 | 99.99
|
||||
Other | | 0.00052 | | | 0.00
|
||||
|
||||
Nlocal: 24 ave 24 max 24 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 77 ave 77 max 77 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 31 ave 31 max 31 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 31
|
||||
Ave neighs/atom = 1.29167
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:10
|
||||
@ -1,108 +0,0 @@
|
||||
LAMMPS (11 May 2018)
|
||||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
orthogonal box = (0 0 0) to (6.267 6.267 6.267)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
24 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# minimization
|
||||
|
||||
thermo 10
|
||||
|
||||
min_style fire
|
||||
minimize 1.0e-4 1.0e-4 500 500
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -104.95594 -104.95594 48236.006
|
||||
10 349.4534 -105.50948 -104.47056 62157.729
|
||||
20 1253.6636 -107.00863 -103.28151 116456.71
|
||||
30 134.64051 -107.56155 -107.16127 59864.196
|
||||
40 2.4044989 -108.1527 -108.14556 32695.648
|
||||
47 137.26885 -108.30413 -107.89603 60177.442
|
||||
Loop time of 6.42677 on 1 procs for 47 steps with 24 atoms
|
||||
|
||||
6481.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-104.955944301 -108.302982895 -108.304126127
|
||||
Force two-norm initial, final = 19.119 3.44609
|
||||
Force max component initial, final = 11.7758 1.3408
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 47 47
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00
|
||||
Bond | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.00
|
||||
Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00
|
||||
Modify | 6.426 | 6.426 | 6.426 | 0.0 | 99.99
|
||||
Other | | 0.0004699 | | | 0.01
|
||||
|
||||
Nlocal: 24 ave 24 max 24 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 71 ave 71 max 71 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 37 ave 37 max 37 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 37
|
||||
Ave neighs/atom = 1.54167
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:06
|
||||
Reference in New Issue
Block a user