# 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 4.525483399629593*${_u_distance}
variable latticeconst_converted equal 4.525483399629593*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.52548339962959
Lattice spacing in x,y,z = 4.5254834 4.5254834 4.5254834
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (45.254834 45.254834 45.254834)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_000
pair_coeff * * Ca
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 92681.9000258757    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 92681.9000258757*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 92681.9000258757 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6058.8057   -6058.8057        -6200        -6200       273.15       273.15      92681.9      92681.9    1627.1997    1627.1997 
    1000   -5918.0809   -5918.0809   -6060.5914   -6060.5914    275.69621    275.69621    94999.577    94999.577   -551.12042   -551.12042 
Loop time of 195.283 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.442 ns/day, 54.245 hours/ns, 5.121 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.85     | 194.85     | 194.85     |   0.0 | 99.78
Neigh   | 0.15148    | 0.15148    | 0.15148    |   0.0 |  0.08
Comm    | 0.040863   | 0.040863   | 0.040863   |   0.0 |  0.02
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.22077    | 0.22077    | 0.22077    |   0.0 |  0.11
Other   |            | 0.01903    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6288.00 ave        6288 max        6288 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539950.0 ave      539950 max      539950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539950
Ave neighs/atom = 134.98750
Neighbor list builds = 6
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) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -5918.0809   -5918.0809   -6060.5914   -6060.5914    275.69621    275.69621    94999.577    94999.577   -551.12042   -551.12042 
    2000    -5927.384    -5927.384   -6068.1635   -6068.1635    272.34734    272.34734    94675.515    94675.515    136.85024    136.85024 
Loop time of 186.252 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.737 hours/ns, 5.369 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.78     | 185.78     | 185.78     |   0.0 | 99.75
Neigh   | 0.15223    | 0.15223    | 0.15223    |   0.0 |  0.08
Comm    | 0.062305   | 0.062305   | 0.062305   |   0.0 |  0.03
Output  | 4.21e-05   | 4.21e-05   | 4.21e-05   |   0.0 |  0.00
Modify  | 0.21656    | 0.21656    | 0.21656    |   0.0 |  0.12
Other   |            | 0.03847    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6455.00 ave        6455 max        6455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541078.0 ave      541078 max      541078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541078
Ave neighs/atom = 135.26950
Neighbor list builds = 8
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) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -5927.384    -5927.384   -6068.1635   -6068.1635    272.34734    272.34734    94675.515    94675.515    136.85024    136.85024 
    3000   -5915.7347   -5915.7347   -6061.2264   -6061.2264    281.46355    281.46355    94852.435    94852.435   -91.402099   -91.402099 
Loop time of 176.333 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.490 ns/day, 48.982 hours/ns, 5.671 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.93     | 175.93     | 175.93     |   0.0 | 99.77
Neigh   | 0.18653    | 0.18653    | 0.18653    |   0.0 |  0.11
Comm    | 0.04256    | 0.04256    | 0.04256    |   0.0 |  0.02
Output  | 5.02e-05   | 5.02e-05   | 5.02e-05   |   0.0 |  0.00
Modify  | 0.15773    | 0.15773    | 0.15773    |   0.0 |  0.09
Other   |            | 0.01862    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6397.00 ave        6397 max        6397 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540622.0 ave      540622 max      540622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540622
Ave neighs/atom = 135.15550
Neighbor list builds = 8
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) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -5915.7347   -5915.7347   -6061.2264   -6061.2264    281.46355    281.46355    94852.435    94852.435   -91.402099   -91.402099 
    4000    -5927.095    -5927.095   -6065.9746   -6065.9746    268.67214    268.67214    94761.982    94761.982   -55.822486   -55.822486 
Loop time of 174.277 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.496 ns/day, 48.410 hours/ns, 5.738 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.84     | 173.84     | 173.84     |   0.0 | 99.75
Neigh   | 0.15224    | 0.15224    | 0.15224    |   0.0 |  0.09
Comm    | 0.042685   | 0.042685   | 0.042685   |   0.0 |  0.02
Output  | 4.11e-05   | 4.11e-05   | 4.11e-05   |   0.0 |  0.00
Modify  | 0.22008    | 0.22008    | 0.22008    |   0.0 |  0.13
Other   |            | 0.01872    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6305.00 ave        6305 max        6305 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540982.0 ave      540982 max      540982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540982
Ave neighs/atom = 135.24550
Neighbor list builds = 7
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) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -5927.095    -5927.095   -6065.9746   -6065.9746    268.67214    268.67214    94761.982    94761.982   -55.822486   -55.822486 
    5000   -5918.8016   -5918.8016   -6061.8248   -6061.8248    276.68805    276.68805    94710.332    94710.332    243.94234    243.94234 
Loop time of 173.103 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.499 ns/day, 48.084 hours/ns, 5.777 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.73     | 172.73     | 172.73     |   0.0 | 99.78
Neigh   | 0.1372     | 0.1372     | 0.1372     |   0.0 |  0.08
Comm    | 0.042467   | 0.042467   | 0.042467   |   0.0 |  0.02
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.17798    | 0.17798    | 0.17798    |   0.0 |  0.10
Other   |            | 0.01877    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6371.00 ave        6371 max        6371 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540474.0 ave      540474 max      540474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540474
Ave neighs/atom = 135.11850
Neighbor list builds = 7
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 = 274.634294607956, Press = -72.1422237289648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -5918.8016   -5918.8016   -6061.8248   -6061.8248    276.68805    276.68805    94710.332    94710.332    243.94234    243.94234 
    6000   -5923.6679   -5923.6679   -6063.6837   -6063.6837    270.87001    270.87001    95006.877    95006.877   -617.95959   -617.95959 
Loop time of 164.679 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.525 ns/day, 45.744 hours/ns, 6.072 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.2      | 164.2      | 164.2      |   0.0 | 99.71
Neigh   | 0.16905    | 0.16905    | 0.16905    |   0.0 |  0.10
Comm    | 0.10703    | 0.10703    | 0.10703    |   0.0 |  0.06
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.1824     | 0.1824     | 0.1824     |   0.0 |  0.11
Other   |            | 0.01867    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6314.00 ave        6314 max        6314 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540580.0 ave      540580 max      540580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540580
Ave neighs/atom = 135.14500
Neighbor list builds = 8
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 = 273.460206853621, Press = -3.43696284823682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -5923.6679   -5923.6679   -6063.6837   -6063.6837    270.87001    270.87001    95006.877    95006.877   -617.95959   -617.95959 
    7000   -5918.3628   -5918.3628   -6061.2856   -6061.2856    276.49388    276.49388    94623.252    94623.252    502.13906    502.13906 
Loop time of 174.704 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.495 ns/day, 48.529 hours/ns, 5.724 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.23     | 174.23     | 174.23     |   0.0 | 99.73
Neigh   | 0.16685    | 0.16685    | 0.16685    |   0.0 |  0.10
Comm    | 0.083531   | 0.083531   | 0.083531   |   0.0 |  0.05
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.2016     | 0.2016     | 0.2016     |   0.0 |  0.12
Other   |            | 0.01869    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6389.00 ave        6389 max        6389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540840.0 ave      540840 max      540840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540840
Ave neighs/atom = 135.21000
Neighbor list builds = 8
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 = 273.144764976829, Press = 13.1967181688072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -5918.3628   -5918.3628   -6061.2856   -6061.2856    276.49388    276.49388    94623.252    94623.252    502.13906    502.13906 
    8000   -5923.5212   -5923.5212    -6064.267    -6064.267    272.28225    272.28225    94813.115    94813.115   -118.92801   -118.92801 
Loop time of 177.504 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.307 hours/ns, 5.634 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.01     | 177.01     | 177.01     |   0.0 | 99.72
Neigh   | 0.18851    | 0.18851    | 0.18851    |   0.0 |  0.11
Comm    | 0.083432   | 0.083432   | 0.083432   |   0.0 |  0.05
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.20387    | 0.20387    | 0.20387    |   0.0 |  0.11
Other   |            | 0.01859    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6329.00 ave        6329 max        6329 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540812.0 ave      540812 max      540812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540812
Ave neighs/atom = 135.20300
Neighbor list builds = 9
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 = 273.110505474117, Press = -5.71900761104479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -5923.5212   -5923.5212    -6064.267    -6064.267    272.28225    272.28225    94813.115    94813.115   -118.92801   -118.92801 
    9000   -5918.9254   -5918.9254   -6061.7651   -6061.7651     276.3331     276.3331    94857.943    94857.943   -134.14404   -134.14404 
Loop time of 171.865 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.503 ns/day, 47.740 hours/ns, 5.819 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.44     | 171.44     | 171.44     |   0.0 | 99.75
Neigh   | 0.15005    | 0.15005    | 0.15005    |   0.0 |  0.09
Comm    | 0.042622   | 0.042622   | 0.042622   |   0.0 |  0.02
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.21294    | 0.21294    | 0.21294    |   0.0 |  0.12
Other   |            | 0.01871    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6364.00 ave        6364 max        6364 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540818.0 ave      540818 max      540818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540818
Ave neighs/atom = 135.20450
Neighbor list builds = 8
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 = 273.494566424156, Press = 4.206127871897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -5918.9254   -5918.9254   -6061.7651   -6061.7651     276.3331     276.3331    94857.943    94857.943   -134.14404   -134.14404 
   10000   -5923.7413   -5923.7413   -6064.4428   -6064.4428    272.19652    272.19652    94680.784    94680.784    301.20865    301.20865 
Loop time of 184.116 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.469 ns/day, 51.143 hours/ns, 5.431 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.73     | 183.73     | 183.73     |   0.0 | 99.79
Neigh   | 0.13694    | 0.13694    | 0.13694    |   0.0 |  0.07
Comm    | 0.042626   | 0.042626   | 0.042626   |   0.0 |  0.02
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.18346    | 0.18346    | 0.18346    |   0.0 |  0.10
Other   |            | 0.0188     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6384.00 ave        6384 max        6384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540520.0 ave      540520 max      540520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540520
Ave neighs/atom = 135.13000
Neighbor list builds = 7
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
94790.1091891097

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0