LAMMPS (24 Dec 2020)
  using 1 OpenMP thread(s) per MPI task
## This script first uses fix qtb to equilibrate alpha quartz structure to an initial state with quantum nuclear correction and then simulate shock induced phase transition through the quantum thermal bath multi-scale shock technique
variable                x_rep equal 2   #plot is made with x_rep = 8                                            #x-direction replication number
variable                y_rep equal 1   #plot is made with y_rep = 5                                            #y-direction replication number
variable                z_rep equal 4   #plot is made with z_rep = 15                                           #z-direction replication number
variable                cut_off equal 10.0                                                                      #Cut-off distance for the Buckingham term (Angstrom in metal units)
variable                pressure equal 1.03125                                                                  #Initial state pressure (bar in metal units)
variable                temperature equal 300.0                                                                 #Initial state quantum temperature (K in metal units)
variable                delta_t equal 1.0e-3                                                                    #MD timestep length (ps in metal units)
variable                damp_qtb equal 1                                                                        #1/gamma where gamma is the friction coefficient in quantum thermal bath (ps in metal units)
variable                v_msst equal 78.0                                                                       #Shock velocity (Angstrom/ps in metal units)
variable                q_msst equal 40.0                                                                       #Box mass-like parameter in the MSST (mass^2/length^4, where mass=grams/mole and length=Angstrom in metal units)
variable                tscale_msst equal 0.05                                                                  #Temperature reduction parameter in the MSST (unitless)
variable                eta_qbmsst equal 1.0                                                                    #Coupling constant between the shock and the quantum thermal bath (unitless constant)


## This part uses fix qtb to prepare alpha-quartz with quantum nuclear correction of the initial state
include                 alpha_quartz_qtb.mod
## This script first constructs an alpha quartz structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.


## This part defines units, alpha-quartz crystal, and atomic information
#General
units                   metal
dimension               3
boundary                p p p
atom_style              charge

#Lattice
lattice                 custom 1.0                         a1      4.916000 0.000000 0.000000                         a2      -2.45800 4.257381 0.000000                         a3      0.000000 0.000000 5.405400                                                 basis   0.469700 0.000000 0.000000                         basis   0.000000 0.469700 0.666667                         basis   0.530300 0.530300 0.333333                                                 basis   0.413500 0.266900 0.119100                         basis   0.266900 0.413500 0.547567                         basis   0.733100 0.146600 0.785767                         basis   0.586500 0.853400 0.214233                         basis   0.853400 0.586500 0.452433                         basis   0.146600 0.733100 0.880900                                                      #American Mineralogist 65 920 1980 (Space Group 154)
Lattice spacing in x,y,z = 7.3740000 4.2573810 5.4054000

#Computational Cell
region                  orthorhombic_unit_cell block 0 4.916000 0 8.514762 0 5.405400 units box
create_box              2 orthorhombic_unit_cell
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9160000 8.5147620 5.4054000)
  1 by 2 by 2 MPI processor grid
create_atoms            1 box                         basis   1 1                         basis   2 1                         basis   3 1                         basis   4 2                         basis   5 2                         basis   6 2                         basis   7 2                         basis   8 2                         basis   9 2
Created 18 atoms
  create_atoms CPU = 0.000 seconds
replicate               ${x_rep} ${y_rep} ${z_rep}
replicate               2 ${y_rep} ${z_rep}
replicate               2 1 ${z_rep}
replicate               2 1 4
Replicating atoms ...
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.8320000 8.5147620 21.621600)
  1 by 1 by 4 MPI processor grid
  144 atoms
  replicate CPU = 0.001 seconds

#Atomic Information
mass                    1 28.085500
mass                    2 15.999400
set                     type 1 charge +2.4
Setting atom values ...
  48 settings made for charge
set                     type 2 charge -1.2
Setting atom values ...
  96 settings made for charge


## This part implements the BKS pair potential with a cut-off distance for the Buckingham term. Long range Coulomb interactions are evaluated with the pppm method.
include                 alpha_quartz_potential.mod
#This script implements the BKS pair potential for various silicon dioxide compounds. Inner part is fixed with a harmonic potential. Long range Coulomb interactions are evaluated with the pppm method.

#Pair Potentials
pair_style              hybrid/overlay buck/coul/long ${cut_off} table linear 39901
pair_style              hybrid/overlay buck/coul/long 10 table linear 39901
pair_coeff              1 1 buck/coul/long 0.0 1.0 0.0                                                          #No interactions between Si atoms
pair_coeff              1 2 buck/coul/long 18003.757200 0.205205 133.538100
pair_coeff              2 2 buck/coul/long 1388.773000  0.362319 175.000000                                     #BKS interaction in PRL 64 1955 (1990)
pair_modify             shift yes
pair_coeff              1 2 table potential_SiO2.TPF Si-O ${cut_off}
pair_coeff              1 2 table potential_SiO2.TPF Si-O 10
pair_coeff              2 2 table potential_SiO2.TPF O-O ${cut_off}                                             #See the potential file for more information
pair_coeff              2 2 table potential_SiO2.TPF O-O 10                                             
WARNING: 1 of 39901 force values in table O-O are inconsistent with -dE/dr.
  Should only be flagged at inflection points (src/pair_table.cpp:461)
kspace_style            pppm 1.0e-4

#Neighbor style
neighbor                2.0 bin
neigh_modify            check yes every 1 delay 0 page 100000 one 2000


## This part equilibrates your crystal to a pressure of ${pressure}(unit pressure) and a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects
variable                p_damp equal ${delta_t}*1000                                                            #Recommended pressure damping parameter in fix nph
variable                p_damp equal 0.001*1000                                                            
fix                     scapegoat_qtb all nph iso ${pressure} ${pressure} ${p_damp} ptemp ${temperature}                                #NPH does the time integration
fix                     scapegoat_qtb all nph iso 1.03125 ${pressure} ${p_damp} ptemp ${temperature}                                
fix                     scapegoat_qtb all nph iso 1.03125 1.03125 ${p_damp} ptemp ${temperature}                                
fix                     scapegoat_qtb all nph iso 1.03125 1.03125 1 ptemp ${temperature}                                
fix                     scapegoat_qtb all nph iso 1.03125 1.03125 1 ptemp 300                                
fix                     quartz_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 120.00 N_f 100 #Change f_max (THz) if your Debye frequency is higher
fix                     quartz_qtb all qtb temp 300 damp ${damp_qtb} seed 35082 f_max 120.00 N_f 100 
fix                     quartz_qtb all qtb temp 300 damp 1 seed 35082 f_max 120.00 N_f 100 
thermo_style            custom step temp press etotal vol lx ly lz pxx pyy pzz pxy pyz pxz
thermo                  200
run                     2000                                                                                    # 2 ps
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
  G vector (1/distance) = 0.30159814
  grid = 9 8 15
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0011705589
  estimated relative force accuracy = 8.1290814e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 2400 288
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 4
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair buck/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 79.70 | 79.70 | 79.70 Mbytes
Step Temp Press TotEng Volume Lx Ly Lz Pxx Pyy Pzz Pxy Pyz Pxz 
       0            0   -34026.791   -2793.6042    1810.0985        9.832     8.514762      21.6216   -37470.578   -37470.432   -27139.363 -3.2012455e-11   0.94245783 1.6892124e-10 
     200    153.57631    45538.205   -2790.8177    1873.0866    9.9447472     8.612404    21.869543    41721.016    44095.248    50798.351   -3961.4596     1223.325     2871.656 
     400    234.74785   -34404.175   -2789.0189    1850.2127       9.9041    8.5772024    21.780156   -28329.333   -39376.313    -35506.88   -1154.5043   -5411.1071    2246.6749 
     600    265.24834   -20905.145   -2786.2727    1874.9981     9.948129    8.6153326     21.87698   -22753.885   -21091.083   -18870.467   -4645.5539    2968.2936    1415.0335 
     800    297.79036    32990.577   -2784.8247    1853.6946     9.910309    8.5825796     21.79381    30061.366    35359.175    33551.191   -3092.2938     1525.518    -6461.029 
    1000    367.71885   -27539.237   -2783.0102    1864.7161    9.9299114    8.5995557    21.836917   -20273.384    -38720.43   -23623.895    7639.0325   -866.34777     543.5312 
    1200     399.7711     3807.785    -2781.511    1893.4978    9.9807399    8.6435745    21.948695    1625.8297    7441.2317    2356.2937   -4057.1659    3814.9292    1528.4637 
    1400    466.57958   -4148.2231   -2780.1546    1851.5925    9.9065614    8.5793341    21.785568   -10883.182     1816.778   -3378.2653    896.24645   -7208.5417   -42.262464 
    1600    497.86536    14505.308   -2778.9409    1882.2616    9.9609584    8.6264432    21.905193    8268.1088     20614.74    14633.075   -2690.5703    6807.3188    11995.875 
    1800    557.31178   -108.02787   -2778.1875     1875.514    9.9490413    8.6161228    21.878986    948.70277    -1929.753    656.96663   -1628.2124   -6594.6026   -4423.4256 
    2000    480.39444   -8852.2282   -2778.4963    1862.9552    9.9267847     8.596848    21.830042   -18274.302    3038.8276    -11321.21   -5002.1095    12023.298    6845.2631 
Loop time of 4.1373 on 4 procs for 2000 steps with 144 atoms

Performance: 41.766 ns/day, 0.575 hours/ns, 483.407 timesteps/s
96.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.2821     | 2.4503     | 2.7881     |  12.7 | 59.22
Kspace  | 0.81032    | 1.1413     | 1.306      |  18.2 | 27.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16143    | 0.16964    | 0.17659    |   1.3 |  4.10
Output  | 0.00026584 | 0.00061899 | 0.0016773  |   0.0 |  0.01
Modify  | 0.29943    | 0.33639    | 0.34927    |   3.7 |  8.13
Other   |            | 0.03911    |            |       |  0.95

Nlocal:        36.0000 ave          36 max          36 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:        2614.00 ave        2614 max        2614 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:        10488.0 ave       11326 max        9404 min
Histogram: 1 0 0 0 0 0 2 0 0 1

Total # of neighbors = 41952
Ave neighs/atom = 291.33333
Neighbor list builds = 0
Dangerous builds = 0
unfix                   quartz_qtb
unfix                   scapegoat_qtb


## This part demonstrates how to retart fix qbmsst during any stage of the shock simulation.
## PPPM may break down when compression ratio becomes extremely large. One can always use this restart technique to resume the shock simulation.
#Compression restart 1
reset_timestep          0
#Beta is the number of time steps between each update of the quantum bath temperature. Setting a larger beta can reduce thermal flactuations.
fix                     shock all qbmsst z ${v_msst} q ${q_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q ${q_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale ${tscale_msst} damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.05 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.05 damp 1 f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.05 damp 1 f_max 120 N_f 100 seed 35082 eta 1 beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.05 damp 1 f_max 120 N_f 100 seed 35082 eta 1 beta 5 T_init 300
QBMSST parameters:
  Shock in z direction
  Cell mass-like parameter qmass (units of mass^2/length^4) =  4.00000e+01
  Shock velocity =  7.80000e+01
  Artificial viscosity (units of mass/length/time) =  0.00000e+00
  Initial pressure calculated on first step
  Initial volume calculated on first step
  Initial energy calculated on first step
variable                dhug equal f_shock[1]
variable                dray equal f_shock[2]
variable                lgr_vel equal f_shock[3]
variable                lgr_pos equal f_shock[4]
variable                T_qm equal f_shock[5]                                                                   #Temperature with quantum nuclear correction
thermo_style            custom step v_T_qm press econserve vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
thermo                  200
timestep                ${delta_t}
timestep                0.001
run                     1000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
  G vector (1/distance) = 0.30087967
  grid = 9 8 15
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0012053392
  estimated relative force accuracy = 8.3706174e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 2400 288
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 4
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair buck/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Fix QBMSST v0 =  1.86296e+03
Fix QBMSST p0 = -1.13219e+04
Fix QBMSST e0 = to be -2.77850e+03
Fix QBMSST initial strain rate of -4.21889e-01 established by reducing temperature by factor of  5.00000e-02
Per MPI rank memory allocation (min/avg/max) = 79.70 | 79.70 | 79.70 Mbytes
Step v_T_qm Press Econserve Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
       0          300   -9106.3219   -2778.4963    1862.9552    9.9267847     8.596848    21.830042   -11562.009    12.009861   -240.06987            0            0 
     200    296.47212    25984.099   -2777.5178    1770.2165    9.9267847     8.596848    20.743332    64970.178   -25.305804   -1564.7427    3.8828751    -15.16768 
     400    291.06704    69977.415   -2777.6325    1684.8932    9.9267847     8.596848    19.743517    144833.61    -12.18477    6667.3264    7.4552723   -29.607029 
     600    287.21114    39706.769   -2778.0322    1716.9533    9.9267847     8.596848    20.119196    87971.211   -38.594057   -23279.705    6.1129499     -43.7513 
     800    284.33606    18833.325   -2778.1637    1792.7575    9.9267847     8.596848    21.007467    43725.516   -8.1270751   -3885.5508    2.9391052   -58.454557 
    1000    281.98323   -6030.7047   -2778.3314    1881.8368    9.9267847     8.596848    22.051295   -14118.589    1.3182589    13054.989  -0.79055248   -73.780966 
Loop time of 3.32539 on 4 procs for 1000 steps with 144 atoms

Performance: 25.982 ns/day, 0.924 hours/ns, 300.717 timesteps/s
97.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.9626     | 2.0842     | 2.2541     |   7.9 | 62.68
Kspace  | 0.44255    | 0.61231    | 0.73369    |  14.5 | 18.41
Neigh   | 0.0050733  | 0.0052404  | 0.0053804  |   0.2 |  0.16
Comm    | 0.077084   | 0.077385   | 0.077714   |   0.1 |  2.33
Output  | 0.00029039 | 0.00046909 | 0.0010037  |   0.0 |  0.01
Modify  | 0.50853    | 0.52962    | 0.53724    |   1.7 | 15.93
Other   |            | 0.01615    |            |       |  0.49

Nlocal:        36.0000 ave          38 max          34 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost:        2527.75 ave        2547 max        2518 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Neighs:        10194.8 ave       11177 max        9437 min
Histogram: 2 0 0 0 0 0 1 0 0 1

Total # of neighbors = 40779
Ave neighs/atom = 283.18750
Neighbor list builds = 6
Dangerous builds = 0
write_restart           restart.1000
System init for write_restart ...
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
  G vector (1/distance) = 0.30295266
  grid = 9 8 16
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0010556863
  estimated relative force accuracy = 7.3313358e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 2640 288
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 4
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair buck/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none

#Compression restart 2
#Read restart file and load potential again
clear
  using 1 OpenMP thread(s) per MPI task
read_restart            restart.1000
Reading restart file ...
  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
  restoring atom style charge from restart
  orthogonal box = (-0.047392358 -0.041042987 -0.21484765) to (9.8793924 8.5558050 21.836448)
  1 by 1 by 4 MPI processor grid
  restoring pair style hybrid/overlay from restart
  144 atoms
  read_restart CPU = 0.009 seconds
include                 alpha_quartz_potential.mod
#This script implements the BKS pair potential for various silicon dioxide compounds. Inner part is fixed with a harmonic potential. Long range Coulomb interactions are evaluated with the pppm method.

#Pair Potentials
pair_style              hybrid/overlay buck/coul/long ${cut_off} table linear 39901
pair_style              hybrid/overlay buck/coul/long 10 table linear 39901
pair_coeff              1 1 buck/coul/long 0.0 1.0 0.0                                                          #No interactions between Si atoms
pair_coeff              1 2 buck/coul/long 18003.757200 0.205205 133.538100
pair_coeff              2 2 buck/coul/long 1388.773000  0.362319 175.000000                                     #BKS interaction in PRL 64 1955 (1990)
pair_modify             shift yes
pair_coeff              1 2 table potential_SiO2.TPF Si-O ${cut_off}
pair_coeff              1 2 table potential_SiO2.TPF Si-O 10
pair_coeff              2 2 table potential_SiO2.TPF O-O ${cut_off}                                             #See the potential file for more information
pair_coeff              2 2 table potential_SiO2.TPF O-O 10                                             
WARNING: 1 of 39901 force values in table O-O are inconsistent with -dE/dr.
  Should only be flagged at inflection points (src/pair_table.cpp:461)
kspace_style            pppm 1.0e-4

#Neighbor style
neighbor                2.0 bin
neigh_modify            check yes every 1 delay 0 page 100000 one 2000
#Use the same fix id and add no tscale if the system is already compressed
fix                     shock all qbmsst z ${v_msst} q ${q_msst} tscale 0.0 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q ${q_msst} tscale 0.0 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.0 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.0 damp 1 f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.0 damp 1 f_max 120 N_f 100 seed 35082 eta 1 beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.0 damp 1 f_max 120 N_f 100 seed 35082 eta 1 beta 5 T_init 300
QBMSST parameters:
  Shock in z direction
  Cell mass-like parameter qmass (units of mass^2/length^4) =  4.00000e+01
  Shock velocity =  7.80000e+01
  Artificial viscosity (units of mass/length/time) =  0.00000e+00
  Initial pressure calculated on first step
  Initial volume calculated on first step
  Initial energy calculated on first step
Resetting global fix info from restart file:
  fix style: qbmsst, fix ID: shock
variable                dhug equal f_shock[1]
variable                dray equal f_shock[2]
variable                lgr_vel equal f_shock[3]
variable                lgr_pos equal f_shock[4]
variable                T_qm equal f_shock[5]                                                                   #Temperature with quantum nuclear correction
thermo_style            custom step v_T_qm press econserve vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
thermo                  500
timestep                ${delta_t}
timestep                0.001
#restart                 1000 restart
run                     10000                                                                                   #10 ps
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
  G vector (1/distance) = 0.30295266
  grid = 9 8 16
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0010556863
  estimated relative force accuracy = 7.3313358e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 2640 288
All restart file global fix info was re-assigned
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 4
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair buck/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 79.71 | 79.71 | 79.71 Mbytes
Step v_T_qm Press Econserve Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
    1000    281.98323   -6031.2507   -2778.6227    1881.8368    9.9267847     8.596848    22.051295   -14113.608    1.3371988     13059.97  -0.79055248            0 
    1500    266.12743    44405.252   -2777.9815    1739.6551    9.9267847     8.596848    20.385215    92589.619   -12.060756    397.55607    5.1624473   -37.823753 
    2000    255.79412     17620.89   -2777.9685    1785.7605    9.9267847     8.596848    20.925477     48671.42   -16.082485   -4813.8454    3.2320631   -73.974438 
    2500    257.13592    39692.462   -2778.6986    1751.4095    9.9267847     8.596848    20.522952    80667.315    15.746345   -1656.6275    4.6703047   -112.35088 
    3000    248.95332    9617.5633    -2778.937    1830.5557    9.9267847     8.596848    21.450385    25275.769    19.730704    9397.3972    1.3565331   -148.37113 
    3500    247.70025    100159.87   -2778.0604    1610.8047    9.9267847     8.596848    18.875351    189849.69   -33.726976   -10516.027    10.557281   -185.61862 
    4000    266.07224    848367.31   -2787.9052    992.46097    9.9267847     8.596848    11.629622    880163.37    1477.3994    160680.23     36.44669   -213.83067 
    4500    645.86948    789169.63   -2822.9559    992.40405    9.9267847     8.596848    11.628955    696879.41    1039.4139   -22651.518    36.449073   -234.79958 
    5000    1369.4257    735014.89   -2838.4571    1002.6048    9.9267847     8.596848    11.748487    648785.76    1170.3517   -62181.314    36.021977   -255.55776 
    5500    2156.7632    768865.28   -2835.9297    995.94989    9.9267847     8.596848    11.670505    678013.94     1271.734   -38540.152    36.300612   -276.42588 
    6000    2864.2837    773631.53   -2828.0627    993.01727    9.9267847     8.596848     11.63614    749067.81    1567.7659    30051.708    36.423398   -297.26898 
    6500     3422.632    861319.73   -2810.1415    985.48363    9.9267847     8.596848    11.547861    816792.18    1535.8348    91451.363    36.738824   -318.12934 
    7000    3798.2073    791521.73   -2801.7757     993.1961    9.9267847     8.596848    11.638236    677215.78    330.09854   -41650.204    36.415911   -338.86015 
    7500    4060.7728    836165.25   -2789.6215    984.13658    9.9267847     8.596848    11.532077     780101.5    698.84908    53629.791    36.795223   -359.64284 
    8000    4122.5641    754871.86   -2776.0049    1006.6266    9.9267847     8.596848    11.795613    699610.84   -124.86381   -7979.8848    35.853592   -380.58907 
    8500    4087.3529    769727.63   -2775.3629    1018.2197    9.9267847     8.596848    11.931461    767853.09     415.9984    69995.141    35.368199   -401.90058 
    9000    3958.4459    615996.33   -2758.7864    1058.0696    9.9267847     8.596848    12.398422    641295.34   -689.82578   -23107.426    33.699723   -423.43203 
    9500    3746.2013    643366.31   -2767.1851    1043.1232    9.9267847     8.596848     12.22328    610176.19   -767.67823   -66774.534    34.325515   -445.14544 
   10000    3723.8623    659730.11   -2781.6634    1034.0441    9.9267847     8.596848    12.116891    671355.25  0.037615796   -13217.642    34.705647    -466.9448 
   10500      3705.48    637406.18   -2776.4898    1041.5851    9.9267847     8.596848    12.205256     725619.7    274.78304    47377.665    34.389914   -488.75102 
   11000    3678.0139    648116.35   -2779.0968    1049.9523    9.9267847     8.596848    12.303303    723144.21    382.51198     51926.71    34.039587   -510.63944 
Loop time of 51.3151 on 4 procs for 10000 steps with 144 atoms

Performance: 16.837 ns/day, 1.425 hours/ns, 194.874 timesteps/s
94.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.662     | 32.362     | 38.05      |  70.9 | 63.07
Kspace  | 5.8733     | 11.582     | 17.302     | 118.9 | 22.57
Neigh   | 0.18541    | 0.22229    | 0.25113    |   5.0 |  0.43
Comm    | 1.4273     | 1.4501     | 1.483      |   1.9 |  2.83
Output  | 0.0011935  | 0.0018681  | 0.003891   |   2.7 |  0.00
Modify  | 5.4539     | 5.5056     | 5.5294     |   1.3 | 10.73
Other   |            | 0.1916     |            |       |  0.37

Nlocal:        36.0000 ave          37 max          35 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost:        4159.50 ave        4171 max        4140 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Neighs:        17967.8 ave       20291 max       15710 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 71871
Ave neighs/atom = 499.10417
Neighbor list builds = 161
Dangerous builds = 0
shell rm restart.1000
Total wall time: 0:01:01
