# 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 5.913618618249901*${_u_distance}
variable latticeconst_converted equal 5.913618618249901*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.9136186182499
Lattice spacing in x,y,z = 5.91362 5.91362 5.91362
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (59.1362 59.1362 59.1362)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000354052 secs

variable mass_converted equal 227.0*${_u_mass}
variable mass_converted equal 227.0*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ac
mass          1 ${mass_converted}
mass          1 227

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 206804.477591344    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*1*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 206804.477591344*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 206804.477591344 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      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   -74771.324   -74771.324   -74912.518   -74912.518       273.15       273.15    206804.48    206804.48    729.41598    729.41598 
    1000   -74623.623   -74623.623       -74771       -74771    285.11184    285.11184    207013.21    207013.21    1768.4783    1768.4783 
Loop time of 55.4992 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.557 ns/day, 15.416 hours/ns, 18.018 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.673     | 54.673     | 54.673     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22526    | 0.22526    | 0.22526    |   0.0 |  0.41
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.57625    | 0.57625    | 0.57625    |   0.0 |  1.04
Other   |            | 0.02472    |            |       |  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:  2.728e+06 ave 2.728e+06 max 2.728e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2728000
Ave neighs/atom = 682
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) = 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 
    1000   -74623.623   -74623.623       -74771       -74771    285.11184    285.11184    207013.21    207013.21    1768.4783    1768.4783 
    2000   -74630.289   -74630.289   -74768.441   -74768.441    267.26451    267.26451    207139.91    207139.91   -1053.0525   -1053.0525 
Loop time of 58.051 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.488 ns/day, 16.125 hours/ns, 17.226 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.264     | 57.264     | 57.264     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22685    | 0.22685    | 0.22685    |   0.0 |  0.39
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.4759     | 0.4759     | 0.4759     |   0.0 |  0.82
Other   |            | 0.08462    |            |       |  0.15

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:  2.72323e+06 ave 2.72323e+06 max 2.72323e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723228
Ave neighs/atom = 680.807
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) = 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 
    2000   -74630.289   -74630.289   -74768.441   -74768.441    267.26451    267.26451    207139.91    207139.91   -1053.0525   -1053.0525 
    3000   -74631.321   -74631.321   -74774.737   -74774.737    277.44828    277.44828    206997.65    206997.65    1946.4563    1946.4563 
Loop time of 57.9052 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.492 ns/day, 16.085 hours/ns, 17.270 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.079     | 57.079     | 57.079     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30086    | 0.30086    | 0.30086    |   0.0 |  0.52
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.44022    | 0.44022    | 0.44022    |   0.0 |  0.76
Other   |            | 0.08481    |            |       |  0.15

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:  2.72223e+06 ave 2.72223e+06 max 2.72223e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722226
Ave neighs/atom = 680.557
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) = 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 
    3000   -74631.321   -74631.321   -74774.737   -74774.737    277.44828    277.44828    206997.65    206997.65    1946.4563    1946.4563 
    4000    -74627.11    -74627.11   -74774.112   -74774.112      284.385      284.385    207038.55    207038.55     1056.623     1056.623 
Loop time of 60.58 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.426 ns/day, 16.828 hours/ns, 16.507 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.797     | 59.797     | 59.797     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27249    | 0.27249    | 0.27249    |   0.0 |  0.45
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.42596    | 0.42596    | 0.42596    |   0.0 |  0.70
Other   |            | 0.08417    |            |       |  0.14

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:  2.72352e+06 ave 2.72352e+06 max 2.72352e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723518
Ave neighs/atom = 680.88
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) = 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 
    4000    -74627.11    -74627.11   -74774.112   -74774.112      284.385      284.385    207038.55    207038.55     1056.623     1056.623 
    5000   -74632.851   -74632.851    -74771.02    -74771.02    267.29598    267.29598    207087.73    207087.73    27.373191    27.373191 
Loop time of 57.3992 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.505 ns/day, 15.944 hours/ns, 17.422 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.603     | 56.603     | 56.603     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22392    | 0.22392    | 0.22392    |   0.0 |  0.39
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.50722    | 0.50722    | 0.50722    |   0.0 |  0.88
Other   |            | 0.06464    |            |       |  0.11

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:  2.72295e+06 ave 2.72295e+06 max 2.72295e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722946
Ave neighs/atom = 680.736
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 = 270.988342112945, Press = -7.04806261812091
next a
jump SELF top
variable a loop 2000
run 1000
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 
    5000   -74632.851   -74632.851    -74771.02    -74771.02    267.29598    267.29598    207087.73    207087.73    27.373191    27.373191 
    6000   -74627.541   -74627.541   -74762.911   -74762.911    261.88227    261.88227    207043.98    207043.98    1337.9854    1337.9854 
Loop time of 58.3823 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.480 ns/day, 16.217 hours/ns, 17.128 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.62      | 57.62      | 57.62      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30451    | 0.30451    | 0.30451    |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37315    | 0.37315    | 0.37315    |   0.0 |  0.64
Other   |            | 0.08475    |            |       |  0.15

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:  2.72287e+06 ave 2.72287e+06 max 2.72287e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722868
Ave neighs/atom = 680.717
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 = 272.776044327741, Press = -5.23609702319006
next a
jump SELF top
variable a loop 2000
run 1000
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 
    6000   -74627.541   -74627.541   -74762.911   -74762.911    261.88227    261.88227    207043.98    207043.98    1337.9854    1337.9854 
    7000   -74630.238   -74630.238    -74778.14    -74778.14    286.12794    286.12794    207074.51    207074.51    94.869614    94.869614 
Loop time of 57.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.510 ns/day, 15.892 hours/ns, 17.479 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.305     | 56.305     | 56.305     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47253    | 0.47253    | 0.47253    |   0.0 |  0.83
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34823    | 0.34823    | 0.34823    |   0.0 |  0.61
Other   |            | 0.08477    |            |       |  0.15

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:  2.72276e+06 ave 2.72276e+06 max 2.72276e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722762
Ave neighs/atom = 680.691
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 = 272.825193530062, Press = -5.30288254038677
next a
jump SELF top
variable a loop 2000
run 1000
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 
    7000   -74630.238   -74630.238    -74778.14    -74778.14    286.12794    286.12794    207074.51    207074.51    94.869614    94.869614 
    8000   -74630.112   -74630.112    -74771.02    -74771.02    272.59483    272.59483    207119.37    207119.37   -675.69838   -675.69838 
Loop time of 60.5949 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.426 ns/day, 16.832 hours/ns, 16.503 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.904     | 59.904     | 59.904     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18386    | 0.18386    | 0.18386    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40256    | 0.40256    | 0.40256    |   0.0 |  0.66
Other   |            | 0.1046     |            |       |  0.17

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:  2.72333e+06 ave 2.72333e+06 max 2.72333e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723332
Ave neighs/atom = 680.833
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 = 272.855598005479, Press = -4.49742541772982
next a
jump SELF top
variable a loop 2000
run 1000
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 
    8000   -74630.112   -74630.112    -74771.02    -74771.02    272.59483    272.59483    207119.37    207119.37   -675.69838   -675.69838 
    9000   -74623.479   -74623.479   -74774.728   -74774.728    292.60054    292.60054    207020.17    207020.17    1491.2323    1491.2323 
Loop time of 58.4173 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.479 ns/day, 16.227 hours/ns, 17.118 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.756     | 57.756     | 57.756     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25411    | 0.25411    | 0.25411    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36274    | 0.36274    | 0.36274    |   0.0 |  0.62
Other   |            | 0.04466    |            |       |  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:  2.72254e+06 ave 2.72254e+06 max 2.72254e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722542
Ave neighs/atom = 680.635
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 = 272.852003938978, Press = -0.100190347362468
next a
jump SELF top
variable a loop 2000
run 1000
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 
    9000   -74623.479   -74623.479   -74774.728   -74774.728    292.60054    292.60054    207020.17    207020.17    1491.2323    1491.2323 
   10000   -74631.133   -74631.133   -74770.276   -74770.276     269.1806     269.1806     207123.2     207123.2   -739.72961   -739.72961 
Loop time of 55.723 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.551 ns/day, 15.479 hours/ns, 17.946 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.844     | 54.844     | 54.844     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18529    | 0.18529    | 0.18529    |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.60925    | 0.60925    | 0.60925    |   0.0 |  1.09
Other   |            | 0.08478    |            |       |  0.15

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:  2.72339e+06 ave 2.72339e+06 max 2.72339e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723392
Ave neighs/atom = 680.848
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 = 272.918368953997, Press = -2.39194331898504
next a
jump SELF top
variable a loop 2000
run 1000
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 
   10000   -74631.133   -74631.133   -74770.276   -74770.276     269.1806     269.1806     207123.2     207123.2   -739.72961   -739.72961 
   11000   -74627.634   -74627.634   -74770.643   -74770.643    276.66226    276.66226    207045.84    207045.84    1018.7505    1018.7505 
Loop time of 57.3833 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.506 ns/day, 15.940 hours/ns, 17.427 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.738     | 56.738     | 56.738     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1233     | 0.1233     | 0.1233     |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44345    | 0.44345    | 0.44345    |   0.0 |  0.77
Other   |            | 0.07813    |            |       |  0.14

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:  2.72249e+06 ave 2.72249e+06 max 2.72249e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722486
Ave neighs/atom = 680.621
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 = 272.878122600621, Press = -1.14289861873397
next a
jump SELF top
variable a loop 2000
run 1000
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 
   11000   -74627.634   -74627.634   -74770.643   -74770.643    276.66226    276.66226    207045.84    207045.84    1018.7505    1018.7505 
   12000   -74630.234   -74630.234   -74771.861   -74771.861    273.98876    273.98876    207075.78    207075.78     287.4175     287.4175 
Loop time of 59.5366 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.451 ns/day, 16.538 hours/ns, 16.796 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.854     | 58.854     | 58.854     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26608    | 0.26608    | 0.26608    |   0.0 |  0.45
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.32924    | 0.32924    | 0.32924    |   0.0 |  0.55
Other   |            | 0.08744    |            |       |  0.15

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:  2.72294e+06 ave 2.72294e+06 max 2.72294e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722942
Ave neighs/atom = 680.736
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 = 272.846107039404, Press = 0.222788941740084
next a
jump SELF top
variable a loop 2000
run 1000
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 
   12000   -74630.234   -74630.234   -74771.861   -74771.861    273.98876    273.98876    207075.78    207075.78     287.4175     287.4175 
   13000   -74629.883   -74629.883    -74767.23    -74767.23    265.70559    265.70559    207113.18    207113.18   -404.23094   -404.23094 
Loop time of 60.0162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.440 ns/day, 16.671 hours/ns, 16.662 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.259     | 59.259     | 59.259     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30506    | 0.30506    | 0.30506    |   0.0 |  0.51
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.40697    | 0.40697    | 0.40697    |   0.0 |  0.68
Other   |            | 0.04475    |            |       |  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:  2.72306e+06 ave 2.72306e+06 max 2.72306e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723062
Ave neighs/atom = 680.765
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 = 272.848773052258, Press = -0.266315193704234
next a
jump SELF top
variable a loop 2000
run 1000
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 
   13000   -74629.883   -74629.883    -74767.23    -74767.23    265.70559    265.70559    207113.18    207113.18   -404.23094   -404.23094 
   14000   -74630.677   -74630.677   -74775.485   -74775.485    280.14084    280.14084    207072.61    207072.61    226.07264    226.07264 
Loop time of 57.8977 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.492 ns/day, 16.083 hours/ns, 17.272 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.024     | 57.024     | 57.024     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25434    | 0.25434    | 0.25434    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49425    | 0.49425    | 0.49425    |   0.0 |  0.85
Other   |            | 0.1247     |            |       |  0.22

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:  2.72224e+06 ave 2.72224e+06 max 2.72224e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722244
Ave neighs/atom = 680.561
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 = 272.870432617423, Press = -0.386080907879555
next a
jump SELF top
variable a loop 2000
run 1000
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 
   14000   -74630.677   -74630.677   -74775.485   -74775.485    280.14084    280.14084    207072.61    207072.61    226.07264    226.07264 
   15000   -74629.801   -74629.801   -74777.943   -74777.943    286.59104    286.59104    207053.35    207053.35    590.55366    590.55366 
Loop time of 58.2136 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.484 ns/day, 16.170 hours/ns, 17.178 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.515     | 57.515     | 57.515     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19395    | 0.19395    | 0.19395    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4596     | 0.4596     | 0.4596     |   0.0 |  0.79
Other   |            | 0.04483    |            |       |  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:  2.72304e+06 ave 2.72304e+06 max 2.72304e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723042
Ave neighs/atom = 680.76
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 = 272.812982579576, Press = -0.977727073105773
next a
jump SELF top
variable a loop 2000
run 1000
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 
   15000   -74629.801   -74629.801   -74777.943   -74777.943    286.59104    286.59104    207053.35    207053.35    590.55366    590.55366 
   16000   -74630.404   -74630.404   -74767.038   -74767.038    264.32613    264.32613    207041.05    207041.05    1245.4062    1245.4062 
Loop time of 54.8202 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.576 ns/day, 15.228 hours/ns, 18.241 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.195     | 54.195     | 54.195     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2095     | 0.2095     | 0.2095     |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35046    | 0.35046    | 0.35046    |   0.0 |  0.64
Other   |            | 0.06488    |            |       |  0.12

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:  2.72311e+06 ave 2.72311e+06 max 2.72311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723112
Ave neighs/atom = 680.778
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 = 272.873992414042, Press = 0.334878685949598
next a
jump SELF top
variable a loop 2000
run 1000
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 
   16000   -74630.404   -74630.404   -74767.038   -74767.038    264.32613    264.32613    207041.05    207041.05    1245.4062    1245.4062 
   17000    -74628.68    -74628.68   -74767.242   -74767.242    268.05785    268.05785    207154.54    207154.54   -1336.6367   -1336.6367 
Loop time of 57.4761 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.503 ns/day, 15.966 hours/ns, 17.399 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.67      | 56.67      | 56.67      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34301    | 0.34301    | 0.34301    |   0.0 |  0.60
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40224    | 0.40224    | 0.40224    |   0.0 |  0.70
Other   |            | 0.06068    |            |       |  0.11

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:  2.72288e+06 ave 2.72288e+06 max 2.72288e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722884
Ave neighs/atom = 680.721
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 = 272.855808787848, Press = 0.381433259019501
next a
jump SELF top
variable a loop 2000
run 1000
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 
   17000    -74628.68    -74628.68   -74767.242   -74767.242    268.05785    268.05785    207154.54    207154.54   -1336.6367   -1336.6367 
   18000   -74627.303   -74627.303   -74770.479   -74770.479    276.98475    276.98475    207166.03    207166.03   -1698.7981   -1698.7981 
Loop time of 56.6397 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.525 ns/day, 15.733 hours/ns, 17.655 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.86      | 55.86      | 55.86      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24307    | 0.24307    | 0.24307    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45218    | 0.45218    | 0.45218    |   0.0 |  0.80
Other   |            | 0.0848     |            |       |  0.15

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:  2.72223e+06 ave 2.72223e+06 max 2.72223e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722234
Ave neighs/atom = 680.558
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 = 272.808138015021, Press = -0.652156098735219
next a
jump SELF top
variable a loop 2000
run 1000
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 
   18000   -74627.303   -74627.303   -74770.479   -74770.479    276.98475    276.98475    207166.03    207166.03   -1698.7981   -1698.7981 
   19000    -74634.62    -74634.62   -74776.565   -74776.565    274.60121    274.60121    207093.39    207093.39   -303.04955   -303.04955 
Loop time of 56.0705 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.541 ns/day, 15.575 hours/ns, 17.835 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.469     | 55.469     | 55.469     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16324    | 0.16324    | 0.16324    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37285    | 0.37285    | 0.37285    |   0.0 |  0.66
Other   |            | 0.06557    |            |       |  0.12

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:  2.72232e+06 ave 2.72232e+06 max 2.72232e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722324
Ave neighs/atom = 680.581
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.747238323173, Press = -0.981758087570341
next a
jump SELF top
variable a loop 2000
run 1000
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 
   19000    -74634.62    -74634.62   -74776.565   -74776.565    274.60121    274.60121    207093.39    207093.39   -303.04955   -303.04955 
   20000    -74631.17    -74631.17   -74769.846   -74769.846    268.27682    268.27682    207053.73    207053.73    855.01255    855.01255 
Loop time of 54.345 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.590 ns/day, 15.096 hours/ns, 18.401 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.568     | 53.568     | 53.568     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28558    | 0.28558    | 0.28558    |   0.0 |  0.53
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46595    | 0.46595    | 0.46595    |   0.0 |  0.86
Other   |            | 0.02512    |            |       |  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:  2.72309e+06 ave 2.72309e+06 max 2.72309e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723088
Ave neighs/atom = 680.772
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 = 272.75315316354, Press = -0.211522983571456
next a
jump SELF top
variable a loop 2000
run 1000
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 
   20000    -74631.17    -74631.17   -74769.846   -74769.846    268.27682    268.27682    207053.73    207053.73    855.01255    855.01255 
   21000   -74627.614   -74627.614   -74767.644   -74767.644    270.89587    270.89587     207127.4     207127.4   -729.16737   -729.16737 
Loop time of 54.4426 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.587 ns/day, 15.123 hours/ns, 18.368 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.812     | 53.812     | 53.812     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18368    | 0.18368    | 0.18368    |   0.0 |  0.34
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.39254    | 0.39254    | 0.39254    |   0.0 |  0.72
Other   |            | 0.05464    |            |       |  0.10

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:  2.72285e+06 ave 2.72285e+06 max 2.72285e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722848
Ave neighs/atom = 680.712
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 = 272.727461770564, Press = 0.271373658581213
next a
jump SELF top
variable a loop 2000
run 1000
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 
   21000   -74627.614   -74627.614   -74767.644   -74767.644    270.89587    270.89587     207127.4     207127.4   -729.16737   -729.16737 
   22000     -74633.4     -74633.4   -74770.081   -74770.081      264.419      264.419    207185.85    207185.85   -2177.5571   -2177.5571 
Loop time of 55.8768 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.546 ns/day, 15.521 hours/ns, 17.897 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.107     | 55.107     | 55.107     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16298    | 0.16298    | 0.16298    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56222    | 0.56222    | 0.56222    |   0.0 |  1.01
Other   |            | 0.04458    |            |       |  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:  2.72236e+06 ave 2.72236e+06 max 2.72236e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722360
Ave neighs/atom = 680.59
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 = 272.677508619992, Press = -0.791562216429827
next a
jump SELF top
variable a loop 2000
run 1000
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 
   22000     -74633.4     -74633.4   -74770.081   -74770.081      264.419      264.419    207185.85    207185.85   -2177.5571   -2177.5571 
   23000    -74631.44    -74631.44   -74772.373   -74772.373    272.64436    272.64436    207066.78    207066.78    481.13742    481.13742 
Loop time of 53.5751 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.613 ns/day, 14.882 hours/ns, 18.665 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.888     | 52.888     | 52.888     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24335    | 0.24335    | 0.24335    |   0.0 |  0.45
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.39859    | 0.39859    | 0.39859    |   0.0 |  0.74
Other   |            | 0.0447     |            |       |  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:  2.72194e+06 ave 2.72194e+06 max 2.72194e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721942
Ave neighs/atom = 680.486
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 = 272.70334325912, Press = -0.630570679229611
next a
jump SELF top
variable a loop 2000
run 1000
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 
   23000    -74631.44    -74631.44   -74772.373   -74772.373    272.64436    272.64436    207066.78    207066.78    481.13742    481.13742 
   24000   -74625.926   -74625.926   -74767.055   -74767.055    273.02398    273.02398    207081.91    207081.91    338.72417    338.72417 
Loop time of 54.6598 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.581 ns/day, 15.183 hours/ns, 18.295 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.029     | 54.029     | 54.029     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18361    | 0.18361    | 0.18361    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40273    | 0.40273    | 0.40273    |   0.0 |  0.74
Other   |            | 0.04485    |            |       |  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:  2.72297e+06 ave 2.72297e+06 max 2.72297e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722966
Ave neighs/atom = 680.741
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 = 272.770852538033, Press = 0.356333737214648
next a
jump SELF top
variable a loop 2000
run 1000
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 
   24000   -74625.926   -74625.926   -74767.055   -74767.055    273.02398    273.02398    207081.91    207081.91    338.72417    338.72417 
   25000   -74629.328   -74629.328   -74770.696   -74770.696    273.48543    273.48543    207108.11    207108.11   -399.63871   -399.63871 
Loop time of 54.8704 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.575 ns/day, 15.242 hours/ns, 18.225 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.361     | 54.361     | 54.361     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16297    | 0.16297    | 0.16297    |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28228    | 0.28228    | 0.28228    |   0.0 |  0.51
Other   |            | 0.06452    |            |       |  0.12

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:  2.72286e+06 ave 2.72286e+06 max 2.72286e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722862
Ave neighs/atom = 680.716
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 = 272.912582486856, Press = 0.133846962070469
next a
jump SELF top
variable a loop 2000
run 1000
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 
   25000   -74629.328   -74629.328   -74770.696   -74770.696    273.48543    273.48543    207108.11    207108.11   -399.63871   -399.63871 
   26000   -74626.773   -74626.773   -74769.386   -74769.386    275.89444    275.89444    207164.12    207164.12   -1615.0844   -1615.0844 
Loop time of 53.9002 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.603 ns/day, 14.972 hours/ns, 18.553 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.167     | 53.167     | 53.167     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20404    | 0.20404    | 0.20404    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44426    | 0.44426    | 0.44426    |   0.0 |  0.82
Other   |            | 0.08472    |            |       |  0.16

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:  2.7225e+06 ave 2.7225e+06 max 2.7225e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722504
Ave neighs/atom = 680.626
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 = 272.912191286383, Press = -0.234186411893781
next a
jump SELF top
variable a loop 2000
run 1000
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 
   26000   -74626.773   -74626.773   -74769.386   -74769.386    275.89444    275.89444    207164.12    207164.12   -1615.0844   -1615.0844 
   27000   -74630.791   -74630.791   -74770.658   -74770.658    270.58216    270.58216    207085.11    207085.11      119.993      119.993 
Loop time of 54.7594 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.578 ns/day, 15.211 hours/ns, 18.262 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.078     | 54.078     | 54.078     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2249     | 0.2249     | 0.2249     |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31428    | 0.31428    | 0.31428    |   0.0 |  0.57
Other   |            | 0.1421     |            |       |  0.26

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:  2.72229e+06 ave 2.72229e+06 max 2.72229e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722290
Ave neighs/atom = 680.572
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 = 272.887085132143, Press = -0.188783083108603
next a
jump SELF top
variable a loop 2000
run 1000
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 
   27000   -74630.791   -74630.791   -74770.658   -74770.658    270.58216    270.58216    207085.11    207085.11      119.993      119.993 
   28000   -74630.447   -74630.447   -74770.398   -74770.398    270.74525    270.74525    207079.11    207079.11    257.67809    257.67809 
Loop time of 53.9102 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.603 ns/day, 14.975 hours/ns, 18.549 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.188     | 53.188     | 53.188     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1843     | 0.1843     | 0.1843     |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46322    | 0.46322    | 0.46322    |   0.0 |  0.86
Other   |            | 0.0747     |            |       |  0.14

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:  2.72274e+06 ave 2.72274e+06 max 2.72274e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722742
Ave neighs/atom = 680.686
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 = 272.867441683837, Press = 0.0736164932400572
next a
jump SELF top
variable a loop 2000
run 1000
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 
   28000   -74630.447   -74630.447   -74770.398   -74770.398    270.74525    270.74525    207079.11    207079.11    257.67809    257.67809 
   29000   -74625.795   -74625.795   -74767.742   -74767.742    274.60548    274.60548    207108.86    207108.86   -293.19697   -293.19697 
Loop time of 53.5362 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.614 ns/day, 14.871 hours/ns, 18.679 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.89      | 52.89      | 52.89      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19555    | 0.19555    | 0.19555    |   0.0 |  0.37
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.40526    | 0.40526    | 0.40526    |   0.0 |  0.76
Other   |            | 0.04548    |            |       |  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:  2.7228e+06 ave 2.7228e+06 max 2.7228e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722798
Ave neighs/atom = 680.699
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 = 272.833548669449, Press = -0.205480028011587
next a
jump SELF top
variable a loop 2000
run 1000
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 
   29000   -74625.795   -74625.795   -74767.742   -74767.742    274.60548    274.60548    207108.86    207108.86   -293.19697   -293.19697 
   30000   -74630.137   -74630.137   -74771.415   -74771.415    273.31065    273.31065    207053.88    207053.88    802.06201    802.06201 
Loop time of 52.9314 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.632 ns/day, 14.703 hours/ns, 18.892 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.249     | 52.249     | 52.249     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26434    | 0.26434    | 0.26434    |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37306    | 0.37306    | 0.37306    |   0.0 |  0.70
Other   |            | 0.04462    |            |       |  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:  2.72257e+06 ave 2.72257e+06 max 2.72257e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722568
Ave neighs/atom = 680.642
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 = 272.886224988603, Press = 0.0870758325462164
next a
jump SELF top
variable a loop 2000
run 1000
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 
   30000   -74630.137   -74630.137   -74771.415   -74771.415    273.31065    273.31065    207053.88    207053.88    802.06201    802.06201 
   31000   -74626.639   -74626.639   -74765.953   -74765.953    269.51263    269.51263    207107.01    207107.01   -197.21129   -197.21129 
Loop time of 51.9937 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.662 ns/day, 14.443 hours/ns, 19.233 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.155     | 51.155     | 51.155     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30305    | 0.30305    | 0.30305    |   0.0 |  0.58
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.49312    | 0.49312    | 0.49312    |   0.0 |  0.95
Other   |            | 0.04288    |            |       |  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:  2.72305e+06 ave 2.72305e+06 max 2.72305e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723052
Ave neighs/atom = 680.763
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
207089.83735526

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0