# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.08964262008667*${_u_distance}
variable latticeconst_converted equal 4.08964262008667*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08964262008667
Lattice spacing in x,y,z = 4.08964 4.08964 4.08964
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0204999 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Ag__MO_947112899505_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68399.9957062992    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*1*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68399.9957062992*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68399.9957062992 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11238.127   -11238.127   -11399.998   -11399.998       313.15       313.15    68399.996    68399.996    2527.7436    2527.7436 
    1000   -11054.022   -11054.022   -11221.917   -11221.917    324.80321    324.80321    70051.813    70051.813   -376.13231   -376.13231 
Loop time of 31.0217 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.785 ns/day, 8.617 hours/ns, 32.235 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.332     | 30.332     | 30.332     |   0.0 | 97.78
Neigh   | 0.058757   | 0.058757   | 0.058757   |   0.0 |  0.19
Comm    | 0.17143    | 0.17143    | 0.17143    |   0.0 |  0.55
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.43876    | 0.43876    | 0.43876    |   0.0 |  1.41
Other   |            | 0.02118    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8131 ave 8131 max 8131 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:  562274 ave 562274 max 562274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562274
Ave neighs/atom = 140.569
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11054.022   -11054.022   -11221.917   -11221.917    324.80321    324.80321    70051.813    70051.813   -376.13231   -376.13231 
    2000   -11076.031   -11076.031    -11234.58    -11234.58    306.72317    306.72317    69910.236    69910.236    26.610952    26.610952 
Loop time of 30.9275 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.794 ns/day, 8.591 hours/ns, 32.334 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.257     | 30.257     | 30.257     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15224    | 0.15224    | 0.15224    |   0.0 |  0.49
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.43668    | 0.43668    | 0.43668    |   0.0 |  1.41
Other   |            | 0.08168    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8124 ave 8124 max 8124 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:  562690 ave 562690 max 562690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562690
Ave neighs/atom = 140.673
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11076.031   -11076.031    -11234.58    -11234.58    306.72317    306.72317    69910.236    69910.236    26.610952    26.610952 
    3000   -11063.184   -11063.184    -11227.01    -11227.01    316.93175    316.93175    69966.873    69966.873    176.94676    176.94676 
Loop time of 31.3138 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.759 ns/day, 8.698 hours/ns, 31.935 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.863     | 30.863     | 30.863     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15164    | 0.15164    | 0.15164    |   0.0 |  0.48
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.2583     | 0.2583     | 0.2583     |   0.0 |  0.82
Other   |            | 0.04079    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8142 ave 8142 max 8142 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:  562174 ave 562174 max 562174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562174
Ave neighs/atom = 140.543
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11063.184   -11063.184    -11227.01    -11227.01    316.93175    316.93175    69966.873    69966.873    176.94676    176.94676 
    4000   -11072.914   -11072.914   -11230.198   -11230.198    304.27569    304.27569    69907.492    69907.492    541.58626    541.58626 
Loop time of 32.2109 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.682 ns/day, 8.947 hours/ns, 31.045 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.479     | 31.479     | 31.479     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13191    | 0.13191    | 0.13191    |   0.0 |  0.41
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.47876    | 0.47876    | 0.47876    |   0.0 |  1.49
Other   |            | 0.1214     |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 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:  562400 ave 562400 max 562400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562400
Ave neighs/atom = 140.6
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11072.914   -11072.914   -11230.198   -11230.198    304.27569    304.27569    69907.492    69907.492    541.58626    541.58626 
    5000   -11065.292   -11065.292   -11228.469   -11228.469    315.67662    315.67662    69944.809    69944.809    244.58116    244.58116 
Loop time of 30.5083 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.832 ns/day, 8.475 hours/ns, 32.778 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.95      | 29.95      | 29.95      |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091443   | 0.091443   | 0.091443   |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.40577    | 0.40577    | 0.40577    |   0.0 |  1.33
Other   |            | 0.06095    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  562270 ave 562270 max 562270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562270
Ave neighs/atom = 140.567
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.904681833529, Press = 224.26184913119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11065.292   -11065.292   -11228.469   -11228.469    315.67662    315.67662    69944.809    69944.809    244.58116    244.58116 
    6000   -11070.722   -11070.722   -11232.429   -11232.429    312.83269    312.83269    69950.488    69950.488    -324.3712    -324.3712 
Loop time of 30.9223 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.794 ns/day, 8.590 hours/ns, 32.339 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.175     | 30.175     | 30.175     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1338     | 0.1338     | 0.1338     |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.53247    | 0.53247    | 0.53247    |   0.0 |  1.72
Other   |            | 0.08128    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8149 ave 8149 max 8149 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:  562366 ave 562366 max 562366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562366
Ave neighs/atom = 140.591
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.771466243098, Press = 21.2439493900357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11070.722   -11070.722   -11232.429   -11232.429    312.83269    312.83269    69950.488    69950.488    -324.3712    -324.3712 
    7000   -11068.855   -11068.855   -11230.973   -11230.973    313.62734    313.62734    70027.183    70027.183   -1219.5757   -1219.5757 
Loop time of 30.4901 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.834 ns/day, 8.469 hours/ns, 32.798 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.754     | 29.754     | 29.754     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22203    | 0.22203    | 0.22203    |   0.0 |  0.73
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44257    | 0.44257    | 0.44257    |   0.0 |  1.45
Other   |            | 0.07135    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  561882 ave 561882 max 561882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561882
Ave neighs/atom = 140.47
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.089479782604, Press = -5.64102605097305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11068.855   -11068.855   -11230.973   -11230.973    313.62734    313.62734    70027.183    70027.183   -1219.5757   -1219.5757 
    8000   -11068.407   -11068.407   -11231.649   -11231.649    315.80263    315.80263     69956.03     69956.03    -204.9852    -204.9852 
Loop time of 30.4758 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.835 ns/day, 8.466 hours/ns, 32.813 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.908     | 29.908     | 29.908     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072277   | 0.072277   | 0.072277   |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43426    | 0.43426    | 0.43426    |   0.0 |  1.42
Other   |            | 0.06125    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8151 ave 8151 max 8151 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:  562026 ave 562026 max 562026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562026
Ave neighs/atom = 140.506
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.332618827944, Press = 5.74634613345058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11068.407   -11068.407   -11231.649   -11231.649    315.80263    315.80263     69956.03     69956.03    -204.9852    -204.9852 
    9000   -11064.711   -11064.711   -11227.347   -11227.347    314.63077    314.63077    69934.871    69934.871    519.82132    519.82132 
Loop time of 30.4381 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.839 ns/day, 8.455 hours/ns, 32.854 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.794     | 29.794     | 29.794     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091338   | 0.091338   | 0.091338   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.53205    | 0.53205    | 0.53205    |   0.0 |  1.75
Other   |            | 0.02082    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  562152 ave 562152 max 562152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562152
Ave neighs/atom = 140.538
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.169480499118, Press = -0.35319436551063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11064.711   -11064.711   -11227.347   -11227.347    314.63077    314.63077    69934.871    69934.871    519.82132    519.82132 
   10000   -11066.895   -11066.895   -11231.047   -11231.047    317.56298    317.56298    69982.402    69982.402   -548.04769   -548.04769 
Loop time of 30.7651 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.808 ns/day, 8.546 hours/ns, 32.504 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.219     | 30.219     | 30.219     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11178    | 0.11178    | 0.11178    |   0.0 |  0.36
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.37269    | 0.37269    | 0.37269    |   0.0 |  1.21
Other   |            | 0.06144    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  562322 ave 562322 max 562322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562322
Ave neighs/atom = 140.581
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.427421933154, Press = 9.58821890433007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11066.895   -11066.895   -11231.047   -11231.047    317.56298    317.56298    69982.402    69982.402   -548.04769   -548.04769 
   11000    -11069.64    -11069.64    -11230.99    -11230.99    312.14379    312.14379    69868.031    69868.031    1031.5977    1031.5977 
Loop time of 29.8326 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.896 ns/day, 8.287 hours/ns, 33.520 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.207     | 29.207     | 29.207     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091199   | 0.091199   | 0.091199   |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44258    | 0.44258    | 0.44258    |   0.0 |  1.48
Other   |            | 0.09137    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  562054 ave 562054 max 562054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562054
Ave neighs/atom = 140.513
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.389662508107, Press = -2.72182400341106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -11069.64    -11069.64    -11230.99    -11230.99    312.14379    312.14379    69868.031    69868.031    1031.5977    1031.5977 
   12000   -11065.388   -11065.388    -11230.25    -11230.25    318.93622    318.93622    69992.867    69992.867   -577.22446   -577.22446 
Loop time of 30.0423 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.876 ns/day, 8.345 hours/ns, 33.286 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.305     | 29.305     | 29.305     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2029     | 0.2029     | 0.2029     |   0.0 |  0.68
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.47286    | 0.47286    | 0.47286    |   0.0 |  1.57
Other   |            | 0.06103    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 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:  562326 ave 562326 max 562326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562326
Ave neighs/atom = 140.582
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.459282049714, Press = 1.89600023352668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11065.388   -11065.388    -11230.25    -11230.25    318.93622    318.93622    69992.867    69992.867   -577.22446   -577.22446 
   13000   -11070.477   -11070.477   -11232.558   -11232.558    313.55699    313.55699     69993.94     69993.94   -863.14218   -863.14218 
Loop time of 30.2487 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.856 ns/day, 8.402 hours/ns, 33.059 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.783     | 29.783     | 29.783     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1319     | 0.1319     | 0.1319     |   0.0 |  0.44
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30226    | 0.30226    | 0.30226    |   0.0 |  1.00
Other   |            | 0.03101    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  561972 ave 561972 max 561972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561972
Ave neighs/atom = 140.493
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.322227058948, Press = -0.773539075475716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11070.477   -11070.477   -11232.558   -11232.558    313.55699    313.55699     69993.94     69993.94   -863.14218   -863.14218 
   14000   -11074.832   -11074.832   -11233.124   -11233.124     306.2255     306.2255    69995.942    69995.942   -984.32149   -984.32149 
Loop time of 30.204 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.861 ns/day, 8.390 hours/ns, 33.108 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.649     | 29.649     | 29.649     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14035    | 0.14035    | 0.14035    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35273    | 0.35273    | 0.35273    |   0.0 |  1.17
Other   |            | 0.06226    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8151 ave 8151 max 8151 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:  562166 ave 562166 max 562166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562166
Ave neighs/atom = 140.542
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.266359865235, Press = 1.28789150604783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11074.832   -11074.832   -11233.124   -11233.124     306.2255     306.2255    69995.942    69995.942   -984.32149   -984.32149 
   15000   -11065.567   -11065.567   -11230.712   -11230.712    319.48505    319.48505    69954.941    69954.941   -27.865978   -27.865978 
Loop time of 30.4033 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.842 ns/day, 8.445 hours/ns, 32.891 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.798     | 29.798     | 29.798     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12195    | 0.12195    | 0.12195    |   0.0 |  0.40
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.44265    | 0.44265    | 0.44265    |   0.0 |  1.46
Other   |            | 0.0411     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  562234 ave 562234 max 562234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562234
Ave neighs/atom = 140.559
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.179965563541, Press = 2.10424728281695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11065.567   -11065.567   -11230.712   -11230.712    319.48505    319.48505    69954.941    69954.941   -27.865978   -27.865978 
   16000   -11072.464   -11072.464   -11229.762   -11229.762     304.3022     304.3022    69944.813    69944.813    36.119741    36.119741 
Loop time of 29.9603 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.884 ns/day, 8.322 hours/ns, 33.378 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.303     | 29.303     | 29.303     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17213    | 0.17213    | 0.17213    |   0.0 |  0.57
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.44377    | 0.44377    | 0.44377    |   0.0 |  1.48
Other   |            | 0.04126    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8154 ave 8154 max 8154 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:  562220 ave 562220 max 562220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562220
Ave neighs/atom = 140.555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.149520015613, Press = -1.70056104340549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11072.464   -11072.464   -11229.762   -11229.762     304.3022     304.3022    69944.813    69944.813    36.119741    36.119741 
   17000   -11064.216   -11064.216   -11230.015   -11230.015    320.75009    320.75009    70033.601    70033.601   -1149.5314   -1149.5314 
Loop time of 30.1067 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.870 ns/day, 8.363 hours/ns, 33.215 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.546     | 29.546     | 29.546     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17665    | 0.17665    | 0.17665    |   0.0 |  0.59
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32288    | 0.32288    | 0.32288    |   0.0 |  1.07
Other   |            | 0.06133    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 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:  562192 ave 562192 max 562192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562192
Ave neighs/atom = 140.548
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.157898016529, Press = 2.52505570761243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11064.216   -11064.216   -11230.015   -11230.015    320.75009    320.75009    70033.601    70033.601   -1149.5314   -1149.5314 
   18000   -11066.072   -11066.072   -11230.035   -11230.035    317.19774    317.19774    69944.758    69944.758    136.71625    136.71625 
Loop time of 30.2865 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.853 ns/day, 8.413 hours/ns, 33.018 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.559     | 29.559     | 29.559     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15185    | 0.15185    | 0.15185    |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.53396    | 0.53396    | 0.53396    |   0.0 |  1.76
Other   |            | 0.04114    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8141 ave 8141 max 8141 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:  561772 ave 561772 max 561772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561772
Ave neighs/atom = 140.443
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.161225180069, Press = -0.585428524083485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11066.072   -11066.072   -11230.035   -11230.035    317.19774    317.19774    69944.758    69944.758    136.71625    136.71625 
   19000   -11072.308   -11072.308   -11230.855   -11230.855    306.71892    306.71892    69984.258    69984.258   -603.72939   -603.72939 
Loop time of 29.4301 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.936 ns/day, 8.175 hours/ns, 33.979 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.828     | 28.828     | 28.828     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1112     | 0.1112     | 0.1112     |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45028    | 0.45028    | 0.45028    |   0.0 |  1.53
Other   |            | 0.041      |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8143 ave 8143 max 8143 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:  562282 ave 562282 max 562282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562282
Ave neighs/atom = 140.571
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.144484873462, Press = 2.54056208690462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11072.308   -11072.308   -11230.855   -11230.855    306.71892    306.71892    69984.258    69984.258   -603.72939   -603.72939 
   20000   -11069.427   -11069.427   -11230.156   -11230.156    310.94135    310.94135    69923.247    69923.247    347.64475    347.64475 
Loop time of 30.2943 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.852 ns/day, 8.415 hours/ns, 33.010 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.577     | 29.577     | 29.577     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15213    | 0.15213    | 0.15213    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48417    | 0.48417    | 0.48417    |   0.0 |  1.60
Other   |            | 0.08132    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8147 ave 8147 max 8147 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:  562170 ave 562170 max 562170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562170
Ave neighs/atom = 140.542
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.20050047296, Press = -2.54003455608287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11069.427   -11069.427   -11230.156   -11230.156    310.94135    310.94135    69923.247    69923.247    347.64475    347.64475 
   21000   -11067.091   -11067.091   -11229.294   -11229.294    313.79149    313.79149    69893.676    69893.676    903.12106    903.12106 
Loop time of 29.3537 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.943 ns/day, 8.154 hours/ns, 34.067 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.776     | 28.776     | 28.776     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19168    | 0.19168    | 0.19168    |   0.0 |  0.65
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.34469    | 0.34469    | 0.34469    |   0.0 |  1.17
Other   |            | 0.04114    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8158 ave 8158 max 8158 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:  562186 ave 562186 max 562186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562186
Ave neighs/atom = 140.547
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.220671440629, Press = 1.09418261891922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11067.091   -11067.091   -11229.294   -11229.294    313.79149    313.79149    69893.676    69893.676    903.12106    903.12106 
   22000    -11064.92    -11064.92   -11226.529   -11226.529    312.64384    312.64384    69982.772    69982.772   -19.219639   -19.219639 
Loop time of 28.6077 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.020 ns/day, 7.947 hours/ns, 34.956 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.072     | 28.072     | 28.072     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14116    | 0.14116    | 0.14116    |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35343    | 0.35343    | 0.35343    |   0.0 |  1.24
Other   |            | 0.04121    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8155 ave 8155 max 8155 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:  562348 ave 562348 max 562348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562348
Ave neighs/atom = 140.587
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.1801443169, Press = 1.51363636862095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -11064.92    -11064.92   -11226.529   -11226.529    312.64384    312.64384    69982.772    69982.772   -19.219639   -19.219639 
   23000   -11069.238   -11069.238   -11228.617   -11228.617    308.32926    308.32926    69958.928    69958.928   -3.4579499   -3.4579499 
Loop time of 29.2203 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.957 ns/day, 8.117 hours/ns, 34.223 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.645     | 28.645     | 28.645     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14167    | 0.14167    | 0.14167    |   0.0 |  0.48
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35235    | 0.35235    | 0.35235    |   0.0 |  1.21
Other   |            | 0.08099    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 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:  562450 ave 562450 max 562450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562450
Ave neighs/atom = 140.613
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.234204197044, Press = 1.61184607860124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11069.238   -11069.238   -11228.617   -11228.617    308.32926    308.32926    69958.928    69958.928   -3.4579499   -3.4579499 
   24000   -11064.987   -11064.987   -11225.101   -11225.101    309.75024    309.75024    69966.273    69966.273    282.96553    282.96553 
Loop time of 29.5682 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.922 ns/day, 8.213 hours/ns, 33.820 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.932     | 28.932     | 28.932     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14161    | 0.14161    | 0.14161    |   0.0 |  0.48
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.40303    | 0.40303    | 0.40303    |   0.0 |  1.36
Other   |            | 0.0911     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8160 ave 8160 max 8160 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:  562372 ave 562372 max 562372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562372
Ave neighs/atom = 140.593
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.291102318183, Press = -0.263237605711722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11064.987   -11064.987   -11225.101   -11225.101    309.75024    309.75024    69966.273    69966.273    282.96553    282.96553 
   25000   -11067.546   -11067.546   -11232.457   -11232.457    319.03286    319.03286    69894.997    69894.997     524.9348     524.9348 
Loop time of 28.3561 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.047 ns/day, 7.877 hours/ns, 35.266 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.842     | 27.842     | 27.842     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11104    | 0.11104    | 0.11104    |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26191    | 0.26191    | 0.26191    |   0.0 |  0.92
Other   |            | 0.1413     |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8158 ave 8158 max 8158 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:  562468 ave 562468 max 562468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562468
Ave neighs/atom = 140.617
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.225657954066, Press = 1.97136186225028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11067.546   -11067.546   -11232.457   -11232.457    319.03286    319.03286    69894.997    69894.997     524.9348     524.9348 
   26000   -11070.337   -11070.337   -11231.628   -11231.628    312.02806    312.02806    69984.346    69984.346   -740.60666   -740.60666 
Loop time of 33.8996 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.549 ns/day, 9.417 hours/ns, 29.499 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.14      | 33.14      | 33.14      |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11188    | 0.11188    | 0.11188    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.58647    | 0.58647    | 0.58647    |   0.0 |  1.73
Other   |            | 0.06122    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  562240 ave 562240 max 562240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562240
Ave neighs/atom = 140.56
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.241992479995, Press = 1.32595711640784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11070.337   -11070.337   -11231.628   -11231.628    312.02806    312.02806    69984.346    69984.346   -740.60666   -740.60666 
   27000   -11067.508   -11067.508   -11227.046   -11227.046    308.63655    308.63655    69985.571    69985.571     -189.802     -189.802 
Loop time of 34.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.479 ns/day, 9.683 hours/ns, 28.688 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.219     | 34.219     | 34.219     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21289    | 0.21289    | 0.21289    |   0.0 |  0.61
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.34462    | 0.34462    | 0.34462    |   0.0 |  0.99
Other   |            | 0.08178    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 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:  561844 ave 561844 max 561844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561844
Ave neighs/atom = 140.461
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
69947.681306397

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0