# 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 5.464352798461917*${_u_distance}
variable latticeconst_converted equal 5.464352798461917*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.46435279846192
Lattice spacing in x,y,z = 5.46435 5.46435 5.46435
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.6435 54.6435 54.6435)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0308318 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 163160.93809183    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 163160.93809183/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 163160.93809183/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 163160.93809183/(1*1*${_u_distance})
variable      V0_metal equal 163160.93809183/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 163160.93809183*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 163160.93809183 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.44 | 5.44 | 5.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -43137.912   -43137.912   -43399.657   -43399.657       253.15       253.15    163160.94    163160.94    1713.4696    1713.4696 
    1000   -42852.346   -42852.346    -43133.62    -43133.62    272.03768    272.03768    163683.67    163683.67    667.09739    667.09739 
Loop time of 6894.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1915.016 hours/ns, 0.145 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6893.5     | 6893.5     | 6893.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047955   | 0.047955   | 0.047955   |   0.0 |  0.00
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.4931     | 0.4931     | 0.4931     |   0.0 |  0.01
Other   |            | 0.03102    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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) = 5.445 | 5.445 | 5.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -42852.346   -42852.346    -43133.62    -43133.62    272.03768    272.03768    163683.67    163683.67    667.09739    667.09739 
    2000   -42881.062   -42881.062   -43132.299   -43132.299     242.9867     242.9867    163795.02    163795.02   -382.08268   -382.08268 
Loop time of 6885.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1912.645 hours/ns, 0.145 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6884.8     | 6884.8     | 6884.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11061    | 0.11061    | 0.11061    |   0.0 |  0.00
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.54523    | 0.54523    | 0.54523    |   0.0 |  0.01
Other   |            | 0.05129    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7185 ave 7185 max 7185 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:  534904 ave 534904 max 534904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534904
Ave neighs/atom = 66.863
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) = 5.445 | 5.445 | 5.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -42881.062   -42881.062   -43132.299   -43132.299     242.9867     242.9867    163795.02    163795.02   -382.08268   -382.08268 
    3000   -42867.075   -42867.075   -43127.636   -43127.636    252.00432    252.00432    163775.14    163775.14   -286.56104   -286.56104 
Loop time of 7062.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.012 ns/day, 1961.887 hours/ns, 0.142 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7062.1     | 7062.1     | 7062.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1019     | 0.1019     | 0.1019     |   0.0 |  0.00
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.55816    | 0.55816    | 0.55816    |   0.0 |  0.01
Other   |            | 0.07214    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7205 ave 7205 max 7205 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:  531728 ave 531728 max 531728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531728
Ave neighs/atom = 66.466
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) = 5.445 | 5.445 | 5.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -42867.075   -42867.075   -43127.636   -43127.636    252.00432    252.00432    163775.14    163775.14   -286.56104   -286.56104 
    4000    -42874.01    -42874.01   -43135.999   -43135.999    253.38553    253.38553    163608.11    163608.11    692.61841    692.61841 
Loop time of 7133.15 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.012 ns/day, 1981.430 hours/ns, 0.140 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7132.4     | 7132.4     | 7132.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11096    | 0.11096    | 0.11096    |   0.0 |  0.00
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.51847    | 0.51847    | 0.51847    |   0.0 |  0.01
Other   |            | 0.09244    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7179 ave 7179 max 7179 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:  530612 ave 530612 max 530612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530612
Ave neighs/atom = 66.3265
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) = 5.445 | 5.445 | 5.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -42874.01    -42874.01   -43135.999   -43135.999    253.38553    253.38553    163608.11    163608.11    692.61841    692.61841 
    5000   -42872.845   -42872.845     -43137.6     -43137.6    256.06183    256.06183    163597.02    163597.02    763.07262    763.07262 
Loop time of 6931.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.012 ns/day, 1925.391 hours/ns, 0.144 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6930.7     | 6930.7     | 6930.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090518   | 0.090518   | 0.090518   |   0.0 |  0.00
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.48107    | 0.48107    | 0.48107    |   0.0 |  0.01
Other   |            | 0.09162    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7216 ave 7216 max 7216 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:  533418 ave 533418 max 533418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533418
Ave neighs/atom = 66.6773
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 = 253.230652345807, Press = 133.662039076049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -42872.845   -42872.845     -43137.6     -43137.6    256.06183    256.06183    163597.02    163597.02    763.07262    763.07262 
    6000   -42870.491   -42870.491   -43135.221   -43135.221    256.03764    256.03764    163765.22    163765.22   -128.29867   -128.29867 
Loop time of 6943.29 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.012 ns/day, 1928.692 hours/ns, 0.144 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6942.6     | 6942.6     | 6942.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079816   | 0.079816   | 0.079816   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.54574    | 0.54574    | 0.54574    |   0.0 |  0.01
Other   |            | 0.05146    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7216 ave 7216 max 7216 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:  533680 ave 533680 max 533680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533680
Ave neighs/atom = 66.71
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 = 252.84860641045, Press = 18.10495018448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -42870.491   -42870.491   -43135.221   -43135.221    256.03764    256.03764    163765.22    163765.22   -128.29867   -128.29867 
    7000   -42875.811   -42875.811   -43138.955   -43138.955    254.50315    254.50315    163905.97    163905.97   -950.25465   -950.25465 
Loop time of 6900.8 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1916.888 hours/ns, 0.145 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6900.1     | 6900.1     | 6900.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063127   | 0.063127   | 0.063127   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.52437    | 0.52437    | 0.52437    |   0.0 |  0.01
Other   |            | 0.07145    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7214 ave 7214 max 7214 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:  532458 ave 532458 max 532458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532458
Ave neighs/atom = 66.5572
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 = 253.129797341558, Press = 1.60215400352741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -42875.811   -42875.811   -43138.955   -43138.955    254.50315    254.50315    163905.97    163905.97   -950.25465   -950.25465 
    8000    -42868.32    -42868.32   -43127.739   -43127.739    250.90046    250.90046    163791.84    163791.84   -412.85924   -412.85924 
Loop time of 6894.54 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1915.150 hours/ns, 0.145 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6893.9     | 6893.9     | 6893.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091249   | 0.091249   | 0.091249   |   0.0 |  0.00
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.44896    | 0.44896    | 0.44896    |   0.0 |  0.01
Other   |            | 0.05147    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7216 ave 7216 max 7216 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:  531956 ave 531956 max 531956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531956
Ave neighs/atom = 66.4945
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 = 253.058262596941, Press = -4.0089005852649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -42868.32    -42868.32   -43127.739   -43127.739    250.90046    250.90046    163791.84    163791.84   -412.85924   -412.85924 
    9000   -42875.778   -42875.778   -43132.943   -43132.943    248.72048    248.72048    163721.32    163721.32   -15.711064   -15.711064 
Loop time of 6492.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1803.449 hours/ns, 0.154 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6491.8     | 6491.8     | 6491.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090837   | 0.090837   | 0.090837   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.51022    | 0.51022    | 0.51022    |   0.0 |  0.01
Other   |            | 0.03115    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7183 ave 7183 max 7183 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:  531346 ave 531346 max 531346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531346
Ave neighs/atom = 66.4183
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 = 253.096139262657, Press = -1.47736051792198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -42875.778   -42875.778   -43132.943   -43132.943    248.72048    248.72048    163721.32    163721.32   -15.711064   -15.711064 
   10000   -42869.006   -42869.006   -43130.744   -43130.744    253.14304    253.14304    163714.01    163714.01    84.290348    84.290348 
Loop time of 6135.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1704.311 hours/ns, 0.163 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6134.8     | 6134.8     | 6134.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12155    | 0.12155    | 0.12155    |   0.0 |  0.00
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.56985    | 0.56985    | 0.56985    |   0.0 |  0.01
Other   |            | 0.04953    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7216 ave 7216 max 7216 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:  532326 ave 532326 max 532326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532326
Ave neighs/atom = 66.5408
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
163731.294998485

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0