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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15566 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2016-09-13 20:42:47 +00:00
parent d913f5e094
commit fd5363fb6e
13 changed files with 16235 additions and 252 deletions
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0
examples/vashishta/in.indiumphosphide → examples/vashishta/in.vashishta.inp
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0
examples/vashishta/in.sio2 → examples/vashishta/in.vashishta.sio2
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75
examples/vashishta/in.vashishta.table.inp Normal file
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@ -0,0 +1,75 @@
# calculate the energy volume curve for InP zincblende
# define volume range and filename
variable ndelta equal 100
variable volatom_min equal 20.0
variable volatom_max equal 29.0
variable evsvolfile string evsvol.dat
# set up cell
units metal
boundary p p p
# setup loop variables for box volume
variable amin equal ${volatom_min}^(1/3)*2
variable delta equal (${volatom_max}-${volatom_min})/${ndelta}
variable scale equal (${delta}/v_volatom+1)^(1/3)
# set up 8 atom InP zincblende unit cell
lattice diamond ${amin}
region box prism &
0 1 &
0 1 &
0 1 &
0 0 0
create_box 2 box
create_atoms 1 box &
basis 5 2 &
basis 6 2 &
basis 7 2 &
basis 8 2
mass 1 114.76
mass 2 30.98
# choose potential
pair_style vashishta/table 100000 0.2
pair_coeff * * InP.vashishta In P
# setup neighbor style
neighbor 1.0 nsq
neigh_modify once no every 1 delay 0 check yes
# setup output
thermo_style custom step temp pe press vol
thermo_modify norm no
variable volatom equal vol/atoms
variable eatom equal pe/atoms
print "# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile}
# loop over range of volumes
label loop
variable i loop ${ndelta}
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
# calculate energy
# no energy minimization needed for zincblende
run 0
print "${volatom} ${eatom}" append ${evsvolfile}
next i
jump SELF loop

30
examples/vashishta/in.vashishta.table.sio2 Normal file
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@ -0,0 +1,30 @@
# test Vashishta potential for quartz
units metal
boundary p p p
variable ntable index 100000
atom_style atomic
read_data data.quartz
replicate 4 4 4
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
pair_style vashishta/table ${ntable} 0.2
pair_coeff * * SiO.1990.vashishta Si O
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
#dump_modify 1 element Si O
run 100

208
examples/vashishta/log.15Feb16.indiumphosphide.g++.1 → examples/vashishta/log.13Sep16.vashishta.inp.g++.1
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@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016)
LAMMPS (7 Sep 2016)
# calculate the energy volume curve for InP zincblende
# define volume range and filename
@ -92,7 +92,7 @@ Neighbor list info ...
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -24.633958 315900.5 160.72
Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -104,7 +104,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.907e-06 | | |100.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -144,7 +144,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -24.773834 306658.04 161.44
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -156,7 +156,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -196,7 +196,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -24.909615 297676.86 162.16
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -208,7 +208,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -248,7 +248,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -25.041417 288949.17 162.88
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -260,7 +260,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -300,7 +300,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -25.169352 280467.46 163.6
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -312,7 +312,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -456,7 +456,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -25.531033 256426.58 165.76
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -468,7 +468,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -508,7 +508,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -25.644559 248858.32 166.48
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -520,7 +520,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -768,7 +768,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -26.157853 208177.66 170.08
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -780,7 +780,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -872,7 +872,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -26.338085 193012.87 171.52
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -884,7 +884,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -924,7 +924,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -26.423176 185717.71 172.24
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -936,7 +936,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -1184,7 +1184,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -26.801686 151911 175.84
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -1196,7 +1196,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -1288,7 +1288,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -26.932617 139545.98 177.28
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -1300,7 +1300,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -1392,7 +1392,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.05271 127790.17 178.72
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -1404,7 +1404,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -1444,7 +1444,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.108861 122130.61 179.44
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -1456,7 +1456,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -1496,7 +1496,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.1625 116611.48 180.16
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -1508,7 +1508,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -1548,7 +1548,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.213689 111229.06 180.88
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -1560,7 +1560,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -1756,7 +1756,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.395142 90995.879 183.76
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -1768,7 +1768,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -1912,7 +1912,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.508329 77089.868 185.92
Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -1924,7 +1924,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -2016,7 +2016,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.573668 68377.392 187.36
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -2028,7 +2028,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -2172,7 +2172,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.657467 56089.763 189.52
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -2184,7 +2184,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -2276,7 +2276,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.70439 48388.229 190.96
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -2288,7 +2288,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -2328,7 +2328,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.725298 44677.122 191.68
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -2340,7 +2340,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -2380,7 +2380,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.744558 41055.991 192.4
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -2392,7 +2392,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -2640,7 +2640,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.817512 24222.838 196
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -2652,7 +2652,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -2692,7 +2692,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.827692 21096.12 196.72
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -2704,7 +2704,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -2796,7 +2796,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.843921 15066.941 198.16
Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -2808,7 +2808,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -2900,7 +2900,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.854861 9324.604 199.6
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -2912,7 +2912,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -3004,7 +3004,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.860764 3855.1909 201.04
Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -3016,7 +3016,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -3212,7 +3212,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.858404 -6316.8685 203.92
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -3224,7 +3224,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -3368,7 +3368,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.845108 -13322.519 206.08
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -3380,7 +3380,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -3472,7 +3472,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.831143 -17717.116 207.52
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -3484,7 +3484,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -3524,7 +3524,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.822703 -19835.593 208.24
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -3536,7 +3536,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -3628,7 +3628,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.803024 -23921.116 209.68
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -3640,7 +3640,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -3680,7 +3680,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.79183 -25890.55 210.4
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -3692,7 +3692,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -3732,7 +3732,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.779761 -27812.639 211.12
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -3744,7 +3744,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -3940,7 +3940,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.723157 -35049.484 214
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -3952,7 +3952,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -3992,7 +3992,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.707022 -36751.057 214.72
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -4004,7 +4004,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -4044,7 +4044,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.690132 -38411.578 215.44
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -4056,7 +4056,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -4096,7 +4096,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.672509 -39943.013 216.16
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -4108,7 +4108,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -4200,7 +4200,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.635551 -42275.674 217.6
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -4212,7 +4212,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -4252,7 +4252,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.6163 -43391.705 218.32
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -4264,7 +4264,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -4356,7 +4356,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.576332 -45527.226 219.76
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -4368,7 +4368,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -4512,7 +4512,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.512919 -48500.725 221.92
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -4524,7 +4524,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -4564,7 +4564,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.490913 -49433.564 222.64
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -4576,7 +4576,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -4720,7 +4720,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.422466 -52066.839 224.8
Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -4732,7 +4732,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -4772,7 +4772,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.398881 -52891.72 225.52
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -4784,7 +4784,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -4824,7 +4824,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.374932 -53691.221 226.24
Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -4836,7 +4836,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -4928,7 +4928,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.325983 -55216.518 227.68
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -4940,7 +4940,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -5084,7 +5084,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.250095 -57328.932 229.84
Loop time of 0 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -5096,7 +5096,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -5188,7 +5188,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.197979 -58626.644 231.28
Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -5200,7 +5200,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -5240,7 +5240,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.171493 -59243.909 232
Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -5252,7 +5252,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -5273,4 +5273,4 @@ print "${volatom} ${eatom}" append evsvol.dat
next i
jump SELF loop
Total wall time: 0:00:00
Total wall time: 0:00:01

5276
examples/vashishta/log.13Sep16.vashishta.inp.g++.4 Normal file
View File

File diff suppressed because it is too large Load Diff

20
examples/vashishta/log.15Feb16.sio2.g++.1 → examples/vashishta/log.13Sep16.vashishta.sio2.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016)
LAMMPS (7 Sep 2016)
# test Vashishta potential for quartz
units metal
@ -41,7 +41,7 @@ Neighbor list info ...
master list distance cutoff = 10.3
ghost atom cutoff = 10.3
binsize = 5.15 -> bins = 6 4 5
Memory usage per processor = 2.05839 Mbytes
Memory usage per processor = 2.54081 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.875 0 -5132.2259 -20502.321
10 895.65237 -5198.402 0 -5131.833 419.34676
@ -54,20 +54,20 @@ Step Temp E_pair E_mol TotEng Press
80 1020.1044 -5207.6763 0 -5131.8574 -13488.675
90 912.75535 -5199.651 0 -5131.8108 2715.5897
100 998.97588 -5206.1008 0 -5131.8523 6024.3651
Loop time of 2.1758 on 1 procs for 100 steps with 576 atoms
Loop time of 2.14363 on 1 procs for 100 steps with 576 atoms
Performance: 3.971 ns/day, 6.044 hours/ns, 45.960 timesteps/s
Performance: 4.031 ns/day, 5.955 hours/ns, 46.650 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.096 | 2.096 | 2.096 | 0.0 | 96.33
Neigh | 0.074266 | 0.074266 | 0.074266 | 0.0 | 3.41
Comm | 0.0039184 | 0.0039184 | 0.0039184 | 0.0 | 0.18
Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01
Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.04
Other | | 0.0006278 | | | 0.03
Pair | 2.0632 | 2.0632 | 2.0632 | 0.0 | 96.25
Neigh | 0.074735 | 0.074735 | 0.074735 | 0.0 | 3.49
Comm | 0.0039496 | 0.0039496 | 0.0039496 | 0.0 | 0.18
Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01
Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.04
Other | | 0.0006742 | | | 0.03
Nlocal: 576 ave 576 max 576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

20
examples/vashishta/log.15Feb16.sio2.g++.4 → examples/vashishta/log.13Sep16.vashishta.sio2.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016)
LAMMPS (7 Sep 2016)
# test Vashishta potential for quartz
units metal
@ -41,7 +41,7 @@ Neighbor list info ...
master list distance cutoff = 10.3
ghost atom cutoff = 10.3
binsize = 5.15 -> bins = 6 4 5
Memory usage per processor = 2.00703 Mbytes
Memory usage per processor = 2.50221 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.875 0 -5132.2259 -20502.321
10 895.65237 -5198.402 0 -5131.833 419.34676
@ -54,20 +54,20 @@ Step Temp E_pair E_mol TotEng Press
80 1020.1044 -5207.6763 0 -5131.8574 -13488.675
90 912.75535 -5199.651 0 -5131.8108 2715.5897
100 998.97588 -5206.1008 0 -5131.8523 6024.3651
Loop time of 0.580982 on 4 procs for 100 steps with 576 atoms
Loop time of 0.595482 on 4 procs for 100 steps with 576 atoms
Performance: 14.871 ns/day, 1.614 hours/ns, 172.122 timesteps/s
Performance: 14.509 ns/day, 1.654 hours/ns, 167.931 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.51474 | 0.51703 | 0.51923 | 0.2 | 88.99
Neigh | 0.017053 | 0.01726 | 0.017457 | 0.1 | 2.97
Comm | 0.04357 | 0.045723 | 0.048217 | 0.8 | 7.87
Output | 0.00022483 | 0.00024056 | 0.0002687 | 0.1 | 0.04
Modify | 0.00026703 | 0.00027239 | 0.00027704 | 0.0 | 0.05
Other | | 0.0004541 | | | 0.08
Pair | 0.5197 | 0.52697 | 0.53712 | 0.9 | 88.49
Neigh | 0.017602 | 0.017907 | 0.018271 | 0.2 | 3.01
Comm | 0.039021 | 0.049564 | 0.057245 | 3.0 | 8.32
Output | 0.00021839 | 0.00024223 | 0.00028372 | 0.2 | 0.04
Modify | 0.00027037 | 0.00027883 | 0.00028706 | 0.0 | 0.05
Other | | 0.0005233 | | | 0.09
Nlocal: 144 ave 146 max 143 min
Histogram: 2 0 0 1 0 0 0 0 0 1

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LAMMPS (7 Sep 2016)
# test Vashishta potential for quartz
units metal
boundary p p p
variable ntable index 100000
atom_style atomic
read_data data.quartz
triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
1 by 1 by 1 MPI processor grid
reading atoms ...
9 atoms
replicate 4 4 4
triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
1 by 1 by 1 MPI processor grid
576 atoms
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
pair_style vashishta/table ${ntable} 0.2
pair_style vashishta/table 100000 0.2
pair_coeff * * SiO.1990.vashishta Si O
Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
#dump_modify 1 element Si O
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.3
ghost atom cutoff = 10.3
binsize = 5.15 -> bins = 6 4 5
Memory usage per processor = 8.64433 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.8748 0 -5132.2257 -20501.94
10 895.65274 -5198.4018 0 -5131.8328 419.5556
20 932.93469 -5201.1567 0 -5131.8167 -21407.92
30 936.0957 -5201.3996 0 -5131.8246 -32531.15
40 930.05185 -5201.0072 0 -5131.8815 -46445.195
50 904.6467 -5199.0618 0 -5131.8243 -31402.296
60 1005.5353 -5206.5723 0 -5131.8363 -29790.426
70 941.02343 -5201.7642 0 -5131.8231 -23046.844
80 1020.1046 -5207.6761 0 -5131.8572 -13488.691
90 912.75537 -5199.6508 0 -5131.8106 2715.7189
100 998.97595 -5206.1006 0 -5131.8521 6024.5628
Loop time of 0.558684 on 1 procs for 100 steps with 576 atoms
Performance: 15.465 ns/day, 1.552 hours/ns, 178.992 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.47882 | 0.47882 | 0.47882 | 0.0 | 85.71
Neigh | 0.07425 | 0.07425 | 0.07425 | 0.0 | 13.29
Comm | 0.0038991 | 0.0038991 | 0.0038991 | 0.0 | 0.70
Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02
Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.17
Other | | 0.0006537 | | | 0.12
Nlocal: 576 ave 576 max 576 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4926 ave 4926 max 4926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 210470 ave 210470 max 210470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 210470
Ave neighs/atom = 365.399
Neighbor list builds = 10
Dangerous builds = 10
Total wall time: 0:00:00

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LAMMPS (7 Sep 2016)
# test Vashishta potential for quartz
units metal
boundary p p p
variable ntable index 100000
atom_style atomic
read_data data.quartz
triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
2 by 1 by 2 MPI processor grid
reading atoms ...
9 atoms
replicate 4 4 4
triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
2 by 1 by 2 MPI processor grid
576 atoms
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
pair_style vashishta/table ${ntable} 0.2
pair_style vashishta/table 100000 0.2
pair_coeff * * SiO.1990.vashishta Si O
Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
#dump_modify 1 element Si O
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.3
ghost atom cutoff = 10.3
binsize = 5.15 -> bins = 6 4 5
Memory usage per processor = 8.60573 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.8748 0 -5132.2257 -20501.94
10 895.65274 -5198.4018 0 -5131.8328 419.5556
20 932.93469 -5201.1567 0 -5131.8167 -21407.92
30 936.0957 -5201.3996 0 -5131.8246 -32531.15
40 930.05185 -5201.0072 0 -5131.8815 -46445.195
50 904.6467 -5199.0618 0 -5131.8243 -31402.296
60 1005.5353 -5206.5723 0 -5131.8363 -29790.426
70 941.02343 -5201.7642 0 -5131.8231 -23046.844
80 1020.1046 -5207.6761 0 -5131.8572 -13488.691
90 912.75537 -5199.6508 0 -5131.8106 2715.7189
100 998.97595 -5206.1006 0 -5131.8521 6024.5628
Loop time of 0.168748 on 4 procs for 100 steps with 576 atoms
Performance: 51.201 ns/day, 0.469 hours/ns, 592.599 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12804 | 0.13513 | 0.1384 | 1.1 | 80.08
Neigh | 0.01754 | 0.017732 | 0.017853 | 0.1 | 10.51
Comm | 0.011786 | 0.014872 | 0.021839 | 3.3 | 8.81
Output | 0.00026298 | 0.00027776 | 0.00031996 | 0.1 | 0.16
Modify | 0.00025988 | 0.00027919 | 0.00029302 | 0.1 | 0.17
Other | | 0.0004623 | | | 0.27
Nlocal: 144 ave 146 max 143 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Nghost: 3031 ave 3032 max 3030 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 52617.5 ave 53258 max 52208 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 210470
Ave neighs/atom = 365.399
Neighbor list builds = 10
Dangerous builds = 10
Total wall time: 0:00:00

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LAMMPS (15 Feb 2016)
# calculate the energy volume curve for InP zincblende
# define volume range and filename
variable ndelta equal 100
variable volatom_min equal 20.0
variable volatom_max equal 29.0
variable evsvolfile string evsvol.dat
# set up cell
units metal
boundary p p p
# setup loop variables for box volume
variable amin equal ${volatom_min}^(1/3)*2
variable amin equal 20^(1/3)*2
variable delta equal (${volatom_max}-${volatom_min})/${ndelta}
variable delta equal (29-${volatom_min})/${ndelta}
variable delta equal (29-20)/${ndelta}
variable delta equal (29-20)/100
variable scale equal (${delta}/v_volatom+1)^(1/3)
variable scale equal (0.09/v_volatom+1)^(1/3)
# set up 8 atom InP zincblende unit cell
lattice diamond ${amin}
lattice diamond 5.42883523318981
Lattice spacing in x,y,z = 5.42884 5.42884 5.42884
region box prism 0 1 0 1 0 1 0 0 0
create_box 2 box
Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0)
1 by 2 by 2 MPI processor grid
create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
Created 8 atoms
mass 1 114.76
mass 2 30.98
# choose potential
pair_style vashishta
pair_coeff * * InP.vashishta In P
Reading potential file InP.vashishta with DATE: 2015-10-14
# setup neighbor style
neighbor 1.0 nsq
neigh_modify once no every 1 delay 0 check yes
# setup output
thermo_style custom step temp pe press vol
thermo_modify norm no
variable volatom equal vol/atoms
variable eatom equal pe/atoms
print "# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile}
print "# Volume [A^3/atom] Energy [eV/atom]" file evsvol.dat
# Volume [A^3/atom] Energy [eV/atom]
# loop over range of volumes
label loop
variable i loop ${ndelta}
variable i loop 100
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
change_box all x scale 1.00149775560818 y scale ${scale} z scale ${scale} remap
change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale ${scale} remap
change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap
triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
# calculate energy
# no energy minimization needed for zincblende
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7
ghost atom cutoff = 7
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -24.633958 315900.5 160.72
Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.099e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 320 ave 320 max 320 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 140 ave 140 max 140 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 560
Ave neighs/atom = 70
Neighbor list builds = 0
Dangerous builds = 0
print "${volatom} ${eatom}" append ${evsvolfile}
print "${volatom} ${eatom}" append evsvol.dat
20.09 -3.07924477327226
next i
jump SELF loop
ERROR: Label wasn't found in input script (../input.cpp:207)