# 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 6.070152866840363*${_u_distance}
variable latticeconst_converted equal 6.070152866840363*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.07015286684036
Lattice spacing in x,y,z = 6.07015 6.07015 6.07015
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000468016 secs

variable mass_converted equal 87.62*${_u_mass}
variable mass_converted equal 87.62*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Sr
mass          1 ${mass_converted}
mass          1 87.62

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 223665.440515879    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*1*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 223665.440515879*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 223665.440515879 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 = 20.5961
  ghost atom cutoff = 20.5961
  binsize = 10.298, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5961
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6781.2224   -6781.2224   -6922.4167   -6922.4167       273.15       273.15    223665.44    223665.44    674.27651    674.27651 
    1000   -6623.9328   -6623.9328   -6765.3594   -6765.3594    273.59931    273.59931    228907.73    228907.73   -258.37209   -258.37209 
Loop time of 117.031 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.738 ns/day, 32.508 hours/ns, 8.545 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.6      | 115.6      | 115.6      |   0.0 | 98.78
Neigh   | 0.91445    | 0.91445    | 0.91445    |   0.0 |  0.78
Comm    | 0.17578    | 0.17578    | 0.17578    |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.31366    | 0.31366    | 0.31366    |   0.0 |  0.27
Other   |            | 0.023      |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54568e+06 ave 2.54568e+06 max 2.54568e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2545680
Ave neighs/atom = 636.42
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6623.9328   -6623.9328   -6765.3594   -6765.3594    273.59931    273.59931    228907.73    228907.73   -258.37209   -258.37209 
    2000    -6631.314    -6631.314    -6774.942    -6774.942    277.85812    277.85812    228196.04    228196.04  -0.56412188  -0.56412188 
Loop time of 108.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.798 ns/day, 30.059 hours/ns, 9.241 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.14     | 107.14     | 107.14     |   0.0 | 99.01
Neigh   | 0.69346    | 0.69346    | 0.69346    |   0.0 |  0.64
Comm    | 0.10455    | 0.10455    | 0.10455    |   0.0 |  0.10
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.2334     | 0.2334     | 0.2334     |   0.0 |  0.22
Other   |            | 0.04297    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55071e+06 ave 2.55071e+06 max 2.55071e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550706
Ave neighs/atom = 637.677
Neighbor list builds = 5
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -6631.314    -6631.314    -6774.942    -6774.942    277.85812    277.85812    228196.04    228196.04  -0.56412188  -0.56412188 
    3000   -6638.1804   -6638.1804     -6783.74     -6783.74    281.59491    281.59491     228071.8     228071.8   -17.732316   -17.732316 
Loop time of 91.981 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.939 ns/day, 25.550 hours/ns, 10.872 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.024     | 91.024     | 91.024     |   0.0 | 98.96
Neigh   | 0.54787    | 0.54787    | 0.54787    |   0.0 |  0.60
Comm    | 0.11417    | 0.11417    | 0.11417    |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23244    | 0.23244    | 0.23244    |   0.0 |  0.25
Other   |            | 0.06285    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55239e+06 ave 2.55239e+06 max 2.55239e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552390
Ave neighs/atom = 638.097
Neighbor list builds = 5
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6638.1804   -6638.1804     -6783.74     -6783.74    281.59491    281.59491     228071.8     228071.8   -17.732316   -17.732316 
    4000   -6642.7056   -6642.7056   -6779.2423   -6779.2423    264.13935    264.13935    228133.62    228133.62   -47.379749   -47.379749 
Loop time of 87.8651 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.983 ns/day, 24.407 hours/ns, 11.381 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.871     | 86.871     | 86.871     |   0.0 | 98.87
Neigh   | 0.57234    | 0.57234    | 0.57234    |   0.0 |  0.65
Comm    | 0.084583   | 0.084583   | 0.084583   |   0.0 |  0.10
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.29428    | 0.29428    | 0.29428    |   0.0 |  0.33
Other   |            | 0.04292    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55627e+06 ave 2.55627e+06 max 2.55627e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2556268
Ave neighs/atom = 639.067
Neighbor list builds = 5
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6642.7056   -6642.7056   -6779.2423   -6779.2423    264.13935    264.13935    228133.62    228133.62   -47.379749   -47.379749 
    5000   -6632.9991   -6632.9991   -6775.1161   -6775.1161    274.93496    274.93496    227778.52    227778.52    210.85965    210.85965 
Loop time of 78.6432 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.845 hours/ns, 12.716 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.904     | 77.904     | 77.904     |   0.0 | 99.06
Neigh   | 0.43155    | 0.43155    | 0.43155    |   0.0 |  0.55
Comm    | 0.11064    | 0.11064    | 0.11064    |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.17401    | 0.17401    | 0.17401    |   0.0 |  0.22
Other   |            | 0.02283    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54959e+06 ave 2.54959e+06 max 2.54959e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549594
Ave neighs/atom = 637.399
Neighbor list builds = 5
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 = 278.276975682123, Press = 60.6061768414405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6632.9991   -6632.9991   -6775.1161   -6775.1161    274.93496    274.93496    227778.52    227778.52    210.85965    210.85965 
    6000   -6638.5379   -6638.5379    -6776.798    -6776.798     267.4736     267.4736    228395.71    228395.71    -147.3111    -147.3111 
Loop time of 76.1846 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.162 hours/ns, 13.126 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.259     | 75.259     | 75.259     |   0.0 | 98.79
Neigh   | 0.54398    | 0.54398    | 0.54398    |   0.0 |  0.71
Comm    | 0.085459   | 0.085459   | 0.085459   |   0.0 |  0.11
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23278    | 0.23278    | 0.23278    |   0.0 |  0.31
Other   |            | 0.06294    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54932e+06 ave 2.54932e+06 max 2.54932e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549316
Ave neighs/atom = 637.329
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 = 272.393232124522, Press = -0.524442713428688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6638.5379   -6638.5379    -6776.798    -6776.798     267.4736     267.4736    228395.71    228395.71    -147.3111    -147.3111 
    7000   -6631.0058   -6631.0058   -6777.4573   -6777.4573    283.32042    283.32042    228238.93    228238.93   -31.168901   -31.168901 
Loop time of 96.0129 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.900 ns/day, 26.670 hours/ns, 10.415 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.936     | 94.936     | 94.936     |   0.0 | 98.88
Neigh   | 0.51987    | 0.51987    | 0.51987    |   0.0 |  0.54
Comm    | 0.19605    | 0.19605    | 0.19605    |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31742    | 0.31742    | 0.31742    |   0.0 |  0.33
Other   |            | 0.04312    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55567e+06 ave 2.55567e+06 max 2.55567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555668
Ave neighs/atom = 638.917
Neighbor list builds = 5
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 = 273.333503451531, Press = 7.62217283608157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6631.0058   -6631.0058   -6777.4573   -6777.4573    283.32042    283.32042    228238.93    228238.93   -31.168901   -31.168901 
    8000   -6637.7513   -6637.7513   -6777.7497   -6777.7497    270.83651    270.83651    227858.53    227858.53    119.53362    119.53362 
Loop time of 94.9642 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.910 ns/day, 26.379 hours/ns, 10.530 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.952     | 93.952     | 93.952     |   0.0 | 98.93
Neigh   | 0.53894    | 0.53894    | 0.53894    |   0.0 |  0.57
Comm    | 0.14602    | 0.14602    | 0.14602    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30456    | 0.30456    | 0.30456    |   0.0 |  0.32
Other   |            | 0.02293    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55071e+06 ave 2.55071e+06 max 2.55071e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550706
Ave neighs/atom = 637.677
Neighbor list builds = 5
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 = 273.148695694089, Press = 0.943774987617572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6637.7513   -6637.7513   -6777.7497   -6777.7497    270.83651    270.83651    227858.53    227858.53    119.53362    119.53362 
    9000   -6633.4105   -6633.4105    -6775.266    -6775.266    274.42902    274.42902    228457.99    228457.99   -152.98758   -152.98758 
Loop time of 112.13 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.147 hours/ns, 8.918 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.85     | 110.85     | 110.85     |   0.0 | 98.86
Neigh   | 0.92336    | 0.92336    | 0.92336    |   0.0 |  0.82
Comm    | 0.10535    | 0.10535    | 0.10535    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22859    | 0.22859    | 0.22859    |   0.0 |  0.20
Other   |            | 0.0232     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54961e+06 ave 2.54961e+06 max 2.54961e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549612
Ave neighs/atom = 637.403
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 = 273.261304159045, Press = 1.16063869183548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6633.4105   -6633.4105    -6775.266    -6775.266    274.42902    274.42902    228457.99    228457.99   -152.98758   -152.98758 
   10000   -6634.4864   -6634.4864   -6776.5776   -6776.5776      274.885      274.885    228111.78    228111.78    14.153808    14.153808 
Loop time of 125.382 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.828 hours/ns, 7.976 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.27     | 124.27     | 124.27     |   0.0 | 99.11
Neigh   | 0.73654    | 0.73654    | 0.73654    |   0.0 |  0.59
Comm    | 0.11345    | 0.11345    | 0.11345    |   0.0 |  0.09
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23999    | 0.23999    | 0.23999    |   0.0 |  0.19
Other   |            | 0.02344    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55495e+06 ave 2.55495e+06 max 2.55495e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554948
Ave neighs/atom = 638.737
Neighbor list builds = 5
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 = 273.477148505764, Press = 2.16985250762224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6634.4864   -6634.4864   -6776.5776   -6776.5776      274.885      274.885    228111.78    228111.78    14.153808    14.153808 
   11000    -6629.891    -6629.891   -6773.1092   -6773.1092    277.06542    277.06542     228127.9     228127.9    60.399697    60.399697 
Loop time of 140.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.925 hours/ns, 7.136 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.74     | 138.74     | 138.74     |   0.0 | 99.01
Neigh   | 0.8262     | 0.8262     | 0.8262     |   0.0 |  0.59
Comm    | 0.21542    | 0.21542    | 0.21542    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30789    | 0.30789    | 0.30789    |   0.0 |  0.22
Other   |            | 0.0432     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55093e+06 ave 2.55093e+06 max 2.55093e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550934
Ave neighs/atom = 637.734
Neighbor list builds = 5
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 = 273.446827873655, Press = 1.0389565274021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -6629.891    -6629.891   -6773.1092   -6773.1092    277.06542    277.06542     228127.9     228127.9    60.399697    60.399697 
   12000   -6631.8219   -6631.8219   -6773.5465   -6773.5465    274.17585    274.17585    228306.06    228306.06   -46.994621   -46.994621 
Loop time of 146.404 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.590 ns/day, 40.668 hours/ns, 6.830 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.83     | 144.83     | 144.83     |   0.0 | 98.92
Neigh   | 0.92454    | 0.92454    | 0.92454    |   0.0 |  0.63
Comm    | 0.1852     | 0.1852     | 0.1852     |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38058    | 0.38058    | 0.38058    |   0.0 |  0.26
Other   |            | 0.08464    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55384e+06 ave 2.55384e+06 max 2.55384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553842
Ave neighs/atom = 638.461
Neighbor list builds = 5
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 = 273.440385690164, Press = 0.706649451494692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6631.8219   -6631.8219   -6773.5465   -6773.5465    274.17585    274.17585    228306.06    228306.06   -46.994621   -46.994621 
   13000   -6631.0081   -6631.0081   -6773.5729   -6773.5729    275.80122    275.80122    228199.51    228199.51    9.7373469    9.7373469 
Loop time of 137.364 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.157 hours/ns, 7.280 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.71     | 135.71     | 135.71     |   0.0 | 98.79
Neigh   | 1.0489     | 1.0489     | 1.0489     |   0.0 |  0.76
Comm    | 0.18552    | 0.18552    | 0.18552    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39943    | 0.39943    | 0.39943    |   0.0 |  0.29
Other   |            | 0.02305    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55277e+06 ave 2.55277e+06 max 2.55277e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552772
Ave neighs/atom = 638.193
Neighbor list builds = 5
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 = 273.307639903171, Press = 1.04018911658872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6631.0081   -6631.0081   -6773.5729   -6773.5729    275.80122    275.80122    228199.51    228199.51    9.7373469    9.7373469 
   14000   -6634.3301   -6634.3301   -6775.8587   -6775.8587    273.79672    273.79672    228184.39    228184.39   -11.841165   -11.841165 
Loop time of 138 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.333 hours/ns, 7.246 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.59     | 136.59     | 136.59     |   0.0 | 98.98
Neigh   | 0.86986    | 0.86986    | 0.86986    |   0.0 |  0.63
Comm    | 0.24534    | 0.24534    | 0.24534    |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26777    | 0.26777    | 0.26777    |   0.0 |  0.19
Other   |            | 0.02313    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55235e+06 ave 2.55235e+06 max 2.55235e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552350
Ave neighs/atom = 638.087
Neighbor list builds = 5
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 = 273.34936514621, Press = 0.686140766385479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6634.3301   -6634.3301   -6775.8587   -6775.8587    273.79672    273.79672    228184.39    228184.39   -11.841165   -11.841165 
   15000   -6635.6137   -6635.6137   -6778.2621   -6778.2621    275.96288    275.96288    228166.47    228166.47   -27.416547   -27.416547 
Loop time of 135.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.635 ns/day, 37.774 hours/ns, 7.354 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.64     | 134.64     | 134.64     |   0.0 | 99.01
Neigh   | 0.83355    | 0.83355    | 0.83355    |   0.0 |  0.61
Comm    | 0.16494    | 0.16494    | 0.16494    |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27869    | 0.27869    | 0.27869    |   0.0 |  0.20
Other   |            | 0.06309    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55328e+06 ave 2.55328e+06 max 2.55328e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553284
Ave neighs/atom = 638.321
Neighbor list builds = 5
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 = 273.244106332904, Press = 0.595644283457026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6635.6137   -6635.6137   -6778.2621   -6778.2621    275.96288    275.96288    228166.47    228166.47   -27.416547   -27.416547 
   16000   -6634.8502   -6634.8502   -6777.5877   -6777.5877    276.13534    276.13534    228076.73    228076.73    24.018975    24.018975 
Loop time of 137.834 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.627 ns/day, 38.287 hours/ns, 7.255 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.49     | 136.49     | 136.49     |   0.0 | 99.03
Neigh   | 0.77298    | 0.77298    | 0.77298    |   0.0 |  0.56
Comm    | 0.13541    | 0.13541    | 0.13541    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36931    | 0.36931    | 0.36931    |   0.0 |  0.27
Other   |            | 0.06416    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55255e+06 ave 2.55255e+06 max 2.55255e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552552
Ave neighs/atom = 638.138
Neighbor list builds = 5
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 = 273.294734975563, Press = 0.558214092498476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6634.8502   -6634.8502   -6777.5877   -6777.5877    276.13534    276.13534    228076.73    228076.73    24.018975    24.018975 
   17000   -6635.7619   -6635.7619    -6775.729    -6775.729    270.77585    270.77585    228095.57    228095.57     24.63808     24.63808 
Loop time of 130.319 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.663 ns/day, 36.200 hours/ns, 7.673 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.98     | 128.98     | 128.98     |   0.0 | 98.97
Neigh   | 0.72201    | 0.72201    | 0.72201    |   0.0 |  0.55
Comm    | 0.27591    | 0.27591    | 0.27591    |   0.0 |  0.21
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.28115    | 0.28115    | 0.28115    |   0.0 |  0.22
Other   |            | 0.05704    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55239e+06 ave 2.55239e+06 max 2.55239e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552388
Ave neighs/atom = 638.097
Neighbor list builds = 5
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 = 273.279310642063, Press = 0.25772640160035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -6635.7619   -6635.7619    -6775.729    -6775.729    270.77585    270.77585    228095.57    228095.57     24.63808     24.63808 
   18000   -6637.0645   -6637.0645   -6777.0156   -6777.0156    270.74494    270.74494    228356.21    228356.21   -117.99664   -117.99664 
Loop time of 131.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.658 ns/day, 36.462 hours/ns, 7.618 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.64     | 129.64     | 129.64     |   0.0 | 98.77
Neigh   | 1.0756     | 1.0756     | 1.0756     |   0.0 |  0.82
Comm    | 0.20589    | 0.20589    | 0.20589    |   0.0 |  0.16
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.31367    | 0.31367    | 0.31367    |   0.0 |  0.24
Other   |            | 0.02311    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55197e+06 ave 2.55197e+06 max 2.55197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551968
Ave neighs/atom = 637.992
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 = 273.298955603878, Press = 0.595780026297273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6637.0645   -6637.0645   -6777.0156   -6777.0156    270.74494    270.74494    228356.21    228356.21   -117.99664   -117.99664 
   19000   -6635.0606   -6635.0606   -6777.1477   -6777.1477    274.87711    274.87711    227778.59    227778.59    183.64283    183.64283 
Loop time of 134.893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.641 ns/day, 37.470 hours/ns, 7.413 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.61     | 133.61     | 133.61     |   0.0 | 99.05
Neigh   | 0.88216    | 0.88216    | 0.88216    |   0.0 |  0.65
Comm    | 0.10446    | 0.10446    | 0.10446    |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25777    | 0.25777    | 0.25777    |   0.0 |  0.19
Other   |            | 0.04297    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55236e+06 ave 2.55236e+06 max 2.55236e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552364
Ave neighs/atom = 638.091
Neighbor list builds = 5
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 = 273.352580597635, Press = 0.796035106557416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -6635.0606   -6635.0606   -6777.1477   -6777.1477    274.87711    274.87711    227778.59    227778.59    183.64283    183.64283 
   20000   -6636.3629   -6636.3629   -6777.3252   -6777.3252    272.70109    272.70109    228155.54    228155.54    -20.45317    -20.45317 
Loop time of 134.485 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.642 ns/day, 37.357 hours/ns, 7.436 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.96     | 132.96     | 132.96     |   0.0 | 98.86
Neigh   | 0.98896    | 0.98896    | 0.98896    |   0.0 |  0.74
Comm    | 0.16507    | 0.16507    | 0.16507    |   0.0 |  0.12
Output  | 0.00011992 | 0.00011992 | 0.00011992 |   0.0 |  0.00
Modify  | 0.32991    | 0.32991    | 0.32991    |   0.0 |  0.25
Other   |            | 0.0432     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55011e+06 ave 2.55011e+06 max 2.55011e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550114
Ave neighs/atom = 637.529
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"
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
228137.934046067

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0