# 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 4.2905998453497896*${_u_distance}
variable latticeconst_converted equal 4.2905998453497896*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.29059984534979
Lattice spacing in x,y,z = 4.2906 4.2906 4.2906
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.906 42.906 42.906)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000292063 secs

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_000
pair_coeff    * * Na
mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 78986.7124724339    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 78986.7124724339/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 78986.7124724339/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 78986.7124724339/(1*1*${_u_distance})
variable      V0_metal equal 78986.7124724339/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 78986.7124724339*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 78986.7124724339 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 7.57778
  ghost atom cutoff = 7.57778
  binsize = 3.78889, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.57778
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2131.9171   -2131.9171   -2218.0001   -2218.0001       333.15       333.15    78986.712    78986.712    1164.0787    1164.0787 
    1000   -2055.0414   -2055.0414   -2139.8007   -2139.8007    328.02693    328.02693    83790.344    83790.344   -162.24618   -162.24618 
Loop time of 4.68801 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.430 ns/day, 1.302 hours/ns, 213.310 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3104     | 4.3104     | 4.3104     |   0.0 | 91.94
Neigh   | 0.10491    | 0.10491    | 0.10491    |   0.0 |  2.24
Comm    | 0.059243   | 0.059243   | 0.059243   |   0.0 |  1.26
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.18196    | 0.18196    | 0.18196    |   0.0 |  3.88
Other   |            | 0.0315     |            |       |  0.67

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  96438 ave 96438 max 96438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96438
Ave neighs/atom = 48.219
Neighbor list builds = 13
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2055.0414   -2055.0414   -2139.8007   -2139.8007    328.02693    328.02693    83790.344    83790.344   -162.24618   -162.24618 
    2000   -2053.1815   -2053.1815   -2139.6713   -2139.6713    334.72475    334.72475    83818.914    83818.914   -98.355057   -98.355057 
Loop time of 5.33773 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.187 ns/day, 1.483 hours/ns, 187.346 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    | 4.9579     | 4.9579     | 4.9579     |   0.0 | 92.88
Neigh   | 0.16763    | 0.16763    | 0.16763    |   0.0 |  3.14
Comm    | 0.019641   | 0.019641   | 0.019641   |   0.0 |  0.37
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.14284    | 0.14284    | 0.14284    |   0.0 |  2.68
Other   |            | 0.04973    |            |       |  0.93

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2937 ave 2937 max 2937 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:  96792 ave 96792 max 96792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96792
Ave neighs/atom = 48.396
Neighbor list builds = 14
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -2053.1815   -2053.1815   -2139.6713   -2139.6713    334.72475    334.72475    83818.914    83818.914   -98.355057   -98.355057 
    3000   -2054.0664   -2054.0664   -2139.2122   -2139.2122    329.52322    329.52322    83790.761    83790.761    -130.7039    -130.7039 
Loop time of 5.95167 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.517 ns/day, 1.653 hours/ns, 168.020 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4475     | 5.4475     | 5.4475     |   0.0 | 91.53
Neigh   | 0.1927     | 0.1927     | 0.1927     |   0.0 |  3.24
Comm    | 0.079672   | 0.079672   | 0.079672   |   0.0 |  1.34
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.22211    | 0.22211    | 0.22211    |   0.0 |  3.73
Other   |            | 0.009661   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  96530 ave 96530 max 96530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96530
Ave neighs/atom = 48.265
Neighbor list builds = 14
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -2054.0664   -2054.0664   -2139.2122   -2139.2122    329.52322    329.52322    83790.761    83790.761    -130.7039    -130.7039 
    4000   -2052.9562   -2052.9562   -2140.4515   -2140.4515     338.6158     338.6158    83468.751    83468.751     177.4517     177.4517 
Loop time of 5.91153 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.616 ns/day, 1.642 hours/ns, 169.161 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3778     | 5.3778     | 5.3778     |   0.0 | 90.97
Neigh   | 0.20685    | 0.20685    | 0.20685    |   0.0 |  3.50
Comm    | 0.039387   | 0.039387   | 0.039387   |   0.0 |  0.67
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.2199     | 0.2199     | 0.2199     |   0.0 |  3.72
Other   |            | 0.06751    |            |       |  1.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  96934 ave 96934 max 96934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96934
Ave neighs/atom = 48.467
Neighbor list builds = 14
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -2052.9562   -2052.9562   -2140.4515   -2140.4515     338.6158     338.6158    83468.751    83468.751     177.4517     177.4517 
    5000   -2051.3954   -2051.3954    -2137.024    -2137.024    331.39152    331.39152    83976.523    83976.523   -275.50567   -275.50567 
Loop time of 6.29695 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.721 ns/day, 1.749 hours/ns, 158.807 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7712     | 5.7712     | 5.7712     |   0.0 | 91.65
Neigh   | 0.19216    | 0.19216    | 0.19216    |   0.0 |  3.05
Comm    | 0.059561   | 0.059561   | 0.059561   |   0.0 |  0.95
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26424    | 0.26424    | 0.26424    |   0.0 |  4.20
Other   |            | 0.009735   |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2940 ave 2940 max 2940 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:  96690 ave 96690 max 96690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96690
Ave neighs/atom = 48.345
Neighbor list builds = 14
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 = 335.662085087354, Press = -192.899332454287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2051.3954   -2051.3954    -2137.024    -2137.024    331.39152    331.39152    83976.523    83976.523   -275.50567   -275.50567 
    6000   -2056.8803   -2056.8803   -2141.2652   -2141.2652    326.57837    326.57837    83613.195    83613.195   -68.557656   -68.557656 
Loop time of 6.03692 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.312 ns/day, 1.677 hours/ns, 165.648 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5544     | 5.5544     | 5.5544     |   0.0 | 92.01
Neigh   | 0.13066    | 0.13066    | 0.13066    |   0.0 |  2.16
Comm    | 0.10993    | 0.10993    | 0.10993    |   0.0 |  1.82
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21193    | 0.21193    | 0.21193    |   0.0 |  3.51
Other   |            | 0.02992    |            |       |  0.50

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97040 ave 97040 max 97040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97040
Ave neighs/atom = 48.52
Neighbor list builds = 14
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 = 333.374098696795, Press = -11.1663206679742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -2056.8803   -2056.8803   -2141.2652   -2141.2652    326.57837    326.57837    83613.195    83613.195   -68.557656   -68.557656 
    7000   -2052.5121   -2052.5121   -2138.3286   -2138.3286    332.11842    332.11842    83471.758    83471.758    182.47467    182.47467 
Loop time of 6.06459 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.247 ns/day, 1.685 hours/ns, 164.891 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    | 5.6232     | 5.6232     | 5.6232     |   0.0 | 92.72
Neigh   | 0.10535    | 0.10535    | 0.10535    |   0.0 |  1.74
Comm    | 0.059362   | 0.059362   | 0.059362   |   0.0 |  0.98
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26703    | 0.26703    | 0.26703    |   0.0 |  4.40
Other   |            | 0.009642   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97010 ave 97010 max 97010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97010
Ave neighs/atom = 48.505
Neighbor list builds = 13
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 = 332.234350600056, Press = -9.92619353046713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -2052.5121   -2052.5121   -2138.3286   -2138.3286    332.11842    332.11842    83471.758    83471.758    182.47467    182.47467 
    8000   -2054.9893   -2054.9893   -2141.5289   -2141.5289    334.91741    334.91741    83654.501    83654.501    1.5836583    1.5836583 
Loop time of 5.47267 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.788 ns/day, 1.520 hours/ns, 182.726 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0463     | 5.0463     | 5.0463     |   0.0 | 92.21
Neigh   | 0.14371    | 0.14371    | 0.14371    |   0.0 |  2.63
Comm    | 0.030202   | 0.030202   | 0.030202   |   0.0 |  0.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24278    | 0.24278    | 0.24278    |   0.0 |  4.44
Other   |            | 0.009628   |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97384 ave 97384 max 97384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97384
Ave neighs/atom = 48.692
Neighbor list builds = 14
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 = 332.910952207029, Press = 2.96195717784974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -2054.9893   -2054.9893   -2141.5289   -2141.5289    334.91741    334.91741    83654.501    83654.501    1.5836583    1.5836583 
    9000   -2050.7261   -2050.7261   -2140.2633   -2140.2633    346.51803    346.51803    83853.214    83853.214   -155.51559   -155.51559 
Loop time of 5.57816 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.489 ns/day, 1.549 hours/ns, 179.270 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    | 5.2148     | 5.2148     | 5.2148     |   0.0 | 93.49
Neigh   | 0.08539    | 0.08539    | 0.08539    |   0.0 |  1.53
Comm    | 0.020133   | 0.020133   | 0.020133   |   0.0 |  0.36
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.24789    | 0.24789    | 0.24789    |   0.0 |  4.44
Other   |            | 0.009957   |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  96404 ave 96404 max 96404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96404
Ave neighs/atom = 48.202
Neighbor list builds = 14
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 = 332.658915265365, Press = -10.6960473840098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -2050.7261   -2050.7261   -2140.2633   -2140.2633    346.51803    346.51803    83853.214    83853.214   -155.51559   -155.51559 
   10000   -2054.7394   -2054.7394   -2140.0898   -2140.0898    330.31488    330.31488    83518.205    83518.205    118.06021    118.06021 
Loop time of 5.4238 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.930 ns/day, 1.507 hours/ns, 184.373 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    | 5.0246     | 5.0246     | 5.0246     |   0.0 | 92.64
Neigh   | 0.15129    | 0.15129    | 0.15129    |   0.0 |  2.79
Comm    | 0.020715   | 0.020715   | 0.020715   |   0.0 |  0.38
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.17735    | 0.17735    | 0.17735    |   0.0 |  3.27
Other   |            | 0.04976    |            |       |  0.92

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97248 ave 97248 max 97248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97248
Ave neighs/atom = 48.624
Neighbor list builds = 14
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 = 332.583773733672, Press = 1.05792860360372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2054.7394   -2054.7394   -2140.0898   -2140.0898    330.31488    330.31488    83518.205    83518.205    118.06021    118.06021 
   11000   -2054.3175   -2054.3175   -2139.8154   -2139.8154    330.88603    330.88603    83724.165    83724.165   -10.405844   -10.405844 
Loop time of 6.01008 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.376 ns/day, 1.669 hours/ns, 166.387 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5214     | 5.5214     | 5.5214     |   0.0 | 91.87
Neigh   | 0.13178    | 0.13178    | 0.13178    |   0.0 |  2.19
Comm    | 0.079728   | 0.079728   | 0.079728   |   0.0 |  1.33
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.2475     | 0.2475     | 0.2475     |   0.0 |  4.12
Other   |            | 0.02962    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  96648 ave 96648 max 96648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96648
Ave neighs/atom = 48.324
Neighbor list builds = 14
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 = 332.708608707757, Press = -2.75565664840595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2054.3175   -2054.3175   -2139.8154   -2139.8154    330.88603    330.88603    83724.165    83724.165   -10.405844   -10.405844 
   12000   -2057.0693   -2057.0693    -2141.932    -2141.932    328.42735    328.42735    83725.642    83725.642    -66.12666    -66.12666 
Loop time of 5.59716 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.436 ns/day, 1.555 hours/ns, 178.662 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.171      | 5.171      | 5.171      |   0.0 | 92.39
Neigh   | 0.11028    | 0.11028    | 0.11028    |   0.0 |  1.97
Comm    | 0.03951    | 0.03951    | 0.03951    |   0.0 |  0.71
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.22649    | 0.22649    | 0.22649    |   0.0 |  4.05
Other   |            | 0.04986    |            |       |  0.89

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  96920 ave 96920 max 96920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96920
Ave neighs/atom = 48.46
Neighbor list builds = 14
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 = 332.751324352757, Press = -1.19080012375095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -2057.0693   -2057.0693    -2141.932    -2141.932    328.42735    328.42735    83725.642    83725.642    -66.12666    -66.12666 
   13000   -2056.1636   -2056.1636   -2139.4882   -2139.4882     322.4746     322.4746    83683.524    83683.524   -3.1227764   -3.1227764 
Loop time of 6.21827 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.895 ns/day, 1.727 hours/ns, 160.817 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7403     | 5.7403     | 5.7403     |   0.0 | 92.31
Neigh   | 0.13176    | 0.13176    | 0.13176    |   0.0 |  2.12
Comm    | 0.039763   | 0.039763   | 0.039763   |   0.0 |  0.64
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23647    | 0.23647    | 0.23647    |   0.0 |  3.80
Other   |            | 0.06993    |            |       |  1.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2940 ave 2940 max 2940 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:  96368 ave 96368 max 96368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96368
Ave neighs/atom = 48.184
Neighbor list builds = 14
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 = 332.903375730075, Press = -5.00956162157779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -2056.1636   -2056.1636   -2139.4882   -2139.4882     322.4746     322.4746    83683.524    83683.524   -3.1227764   -3.1227764 
   14000   -2053.8037   -2053.8037   -2140.1497   -2140.1497    334.16786    334.16786    83329.951    83329.951    264.30493    264.30493 
Loop time of 6.41787 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.462 ns/day, 1.783 hours/ns, 155.815 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8907     | 5.8907     | 5.8907     |   0.0 | 91.79
Neigh   | 0.16881    | 0.16881    | 0.16881    |   0.0 |  2.63
Comm    | 0.039754   | 0.039754   | 0.039754   |   0.0 |  0.62
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28873    | 0.28873    | 0.28873    |   0.0 |  4.50
Other   |            | 0.02983    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97858 ave 97858 max 97858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97858
Ave neighs/atom = 48.929
Neighbor list builds = 14
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 = 332.841713302011, Press = 0.955960055964008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -2053.8037   -2053.8037   -2140.1497   -2140.1497    334.16786    334.16786    83329.951    83329.951    264.30493    264.30493 
   15000   -2054.3124   -2054.3124    -2140.521    -2140.521    333.63581    333.63581     83978.48     83978.48   -309.97305   -309.97305 
Loop time of 6.18483 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.970 ns/day, 1.718 hours/ns, 161.686 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5981     | 5.5981     | 5.5981     |   0.0 | 90.51
Neigh   | 0.17054    | 0.17054    | 0.17054    |   0.0 |  2.76
Comm    | 0.039727   | 0.039727   | 0.039727   |   0.0 |  0.64
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30667    | 0.30667    | 0.30667    |   0.0 |  4.96
Other   |            | 0.06979    |            |       |  1.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2940 ave 2940 max 2940 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:  96596 ave 96596 max 96596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96596
Ave neighs/atom = 48.298
Neighbor list builds = 14
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 = 332.909847357643, Press = -0.72616976636473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -2054.3124   -2054.3124    -2140.521    -2140.521    333.63581    333.63581     83978.48     83978.48   -309.97305   -309.97305 
   16000   -2051.0613   -2051.0613   -2138.0519   -2138.0519    336.66267    336.66267     83838.03     83838.03    -187.6014    -187.6014 
Loop time of 5.80149 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.893 ns/day, 1.612 hours/ns, 172.369 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    | 5.3536     | 5.3536     | 5.3536     |   0.0 | 92.28
Neigh   | 0.089509   | 0.089509   | 0.089509   |   0.0 |  1.54
Comm    | 0.039672   | 0.039672   | 0.039672   |   0.0 |  0.68
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28895    | 0.28895    | 0.28895    |   0.0 |  4.98
Other   |            | 0.02975    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  96356 ave 96356 max 96356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96356
Ave neighs/atom = 48.178
Neighbor list builds = 14
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 = 333.162878653173, Press = -2.53969777328053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -2051.0613   -2051.0613   -2138.0519   -2138.0519    336.66267    336.66267     83838.03     83838.03    -187.6014    -187.6014 
   17000   -2052.1572   -2052.1572   -2136.5219   -2136.5219    326.50001    326.50001    83698.704    83698.704   -2.0612934   -2.0612934 
Loop time of 5.99427 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.414 ns/day, 1.665 hours/ns, 166.826 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4727     | 5.4727     | 5.4727     |   0.0 | 91.30
Neigh   | 0.1444     | 0.1444     | 0.1444     |   0.0 |  2.41
Comm    | 0.039331   | 0.039331   | 0.039331   |   0.0 |  0.66
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.3281     | 0.3281     | 0.3281     |   0.0 |  5.47
Other   |            | 0.009673   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  96656 ave 96656 max 96656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96656
Ave neighs/atom = 48.328
Neighbor list builds = 13
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 = 333.120769323133, Press = -1.69836305838878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -2052.1572   -2052.1572   -2136.5219   -2136.5219    326.50001    326.50001    83698.704    83698.704   -2.0612934   -2.0612934 
   18000   -2056.3125   -2056.3125   -2138.6226   -2138.6226    318.54833    318.54833    83665.747    83665.747   -16.586137   -16.586137 
Loop time of 5.96124 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.494 ns/day, 1.656 hours/ns, 167.750 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5956     | 5.5956     | 5.5956     |   0.0 | 93.87
Neigh   | 0.1291     | 0.1291     | 0.1291     |   0.0 |  2.17
Comm    | 0.039735   | 0.039735   | 0.039735   |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18697    | 0.18697    | 0.18697    |   0.0 |  3.14
Other   |            | 0.009804   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2939 ave 2939 max 2939 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:  97086 ave 97086 max 97086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97086
Ave neighs/atom = 48.543
Neighbor list builds = 13
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 = 333.154904092441, Press = -0.747008997390542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -2056.3125   -2056.3125   -2138.6226   -2138.6226    318.54833    318.54833    83665.747    83665.747   -16.586137   -16.586137 
   19000   -2048.7698   -2048.7698   -2135.3279   -2135.3279    334.98885    334.98885    83523.774    83523.774     221.8268     221.8268 
Loop time of 5.54743 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.575 ns/day, 1.541 hours/ns, 180.264 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    | 5.0382     | 5.0382     | 5.0382     |   0.0 | 90.82
Neigh   | 0.13132    | 0.13132    | 0.13132    |   0.0 |  2.37
Comm    | 0.059706   | 0.059706   | 0.059706   |   0.0 |  1.08
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24825    | 0.24825    | 0.24825    |   0.0 |  4.48
Other   |            | 0.06997    |            |       |  1.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  96928 ave 96928 max 96928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96928
Ave neighs/atom = 48.464
Neighbor list builds = 14
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
83683.6846359302

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0