# 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 3.615000158548355*${_u_distance}
variable latticeconst_converted equal 3.615000158548355*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500015854836
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000461817 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6395908372    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6395908372/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6395908372/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6395908372/(1*1*${_u_distance})
variable      V0_metal equal 47241.6395908372/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6395908372*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6395908372 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.68732
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.144   -14029.144       -14160       -14160       253.15       253.15     47241.64     47241.64    2958.6691    2958.6691 
    1000   -13887.451   -13887.451   -14025.071   -14025.071    266.23607    266.23607    47812.538    47812.538     714.1211     714.1211 
Loop time of 19.8839 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.345 ns/day, 5.523 hours/ns, 50.292 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.511     | 19.511     | 19.511     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071707   | 0.071707   | 0.071707   |   0.0 |  0.36
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.28013    | 0.28013    | 0.28013    |   0.0 |  1.41
Other   |            | 0.02112    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13887.451   -13887.451   -14025.071   -14025.071    266.23607    266.23607    47812.538    47812.538     714.1211     714.1211 
    2000   -13898.876   -13898.876   -14027.651   -14027.651    249.12532    249.12532    47814.471    47814.471    239.72221    239.72221 
Loop time of 20.3922 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.237 ns/day, 5.665 hours/ns, 49.038 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.979     | 19.979     | 19.979     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051873   | 0.051873   | 0.051873   |   0.0 |  0.25
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.31994    | 0.31994    | 0.31994    |   0.0 |  1.57
Other   |            | 0.04114    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624566 ave 624566 max 624566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624566
Ave neighs/atom = 156.142
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13898.876   -13898.876   -14027.651   -14027.651    249.12532    249.12532    47814.471    47814.471    239.72221    239.72221 
    3000   -13891.801   -13891.801   -14019.183   -14019.183    246.42814    246.42814    47836.914    47836.914     417.2361     417.2361 
Loop time of 23.2333 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.719 ns/day, 6.454 hours/ns, 43.042 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.797     | 22.797     | 22.797     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11318    | 0.11318    | 0.11318    |   0.0 |  0.49
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30178    | 0.30178    | 0.30178    |   0.0 |  1.30
Other   |            | 0.02148    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624718 ave 624718 max 624718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624718
Ave neighs/atom = 156.179
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13891.801   -13891.801   -14019.183   -14019.183    246.42814    246.42814    47836.914    47836.914     417.2361     417.2361 
    4000   -13899.019   -13899.019   -14026.961   -14026.961    247.51326    247.51326    47792.253    47792.253    863.18555    863.18555 
Loop time of 21.6127 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.998 ns/day, 6.004 hours/ns, 46.269 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.22      | 21.22      | 21.22      |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13213    | 0.13213    | 0.13213    |   0.0 |  0.61
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.21989    | 0.21989    | 0.21989    |   0.0 |  1.02
Other   |            | 0.04096    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623980 ave 623980 max 623980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623980
Ave neighs/atom = 155.995
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13899.019   -13899.019   -14026.961   -14026.961    247.51326    247.51326    47792.253    47792.253    863.18555    863.18555 
    5000   -13891.141   -13891.141   -14024.956   -14024.956    258.87325    258.87325    47800.261    47800.261    953.98402    953.98402 
Loop time of 22.182 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.895 ns/day, 6.162 hours/ns, 45.082 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.728     | 21.728     | 21.728     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092109   | 0.092109   | 0.092109   |   0.0 |  0.42
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.32045    | 0.32045    | 0.32045    |   0.0 |  1.44
Other   |            | 0.04102    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  625158 ave 625158 max 625158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625158
Ave neighs/atom = 156.29
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 = 256.435621015258, Press = 1.13364708074659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13891.141   -13891.141   -14024.956   -14024.956    258.87325    258.87325    47800.261    47800.261    953.98402    953.98402 
    6000   -13898.455   -13898.455   -14028.287   -14028.287    251.16869    251.16869    47811.524    47811.524    279.19503    279.19503 
Loop time of 22.5315 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.835 ns/day, 6.259 hours/ns, 44.382 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.05      | 22.05      | 22.05      |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092127   | 0.092127   | 0.092127   |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34781    | 0.34781    | 0.34781    |   0.0 |  1.54
Other   |            | 0.04109    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  625122 ave 625122 max 625122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625122
Ave neighs/atom = 156.28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.210726852272, Press = -26.0003238543903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13898.455   -13898.455   -14028.287   -14028.287    251.16869    251.16869    47811.524    47811.524    279.19503    279.19503 
    7000   -13894.435   -13894.435    -14023.02    -14023.02    248.75669    248.75669    47866.453    47866.453   -818.43325   -818.43325 
Loop time of 21.2555 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.065 ns/day, 5.904 hours/ns, 47.047 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.858     | 20.858     | 20.858     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092078   | 0.092078   | 0.092078   |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24457    | 0.24457    | 0.24457    |   0.0 |  1.15
Other   |            | 0.06108    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624888 ave 624888 max 624888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624888
Ave neighs/atom = 156.222
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.291047762153, Press = -14.2617192793552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13894.435   -13894.435    -14023.02    -14023.02    248.75669    248.75669    47866.453    47866.453   -818.43325   -818.43325 
    8000   -13895.318   -13895.318   -14026.269   -14026.269    253.33398    253.33398    47912.825    47912.825   -2419.0929   -2419.0929 
Loop time of 20.6999 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.174 ns/day, 5.750 hours/ns, 48.309 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.343     | 20.343     | 20.343     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11223    | 0.11223    | 0.11223    |   0.0 |  0.54
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22394    | 0.22394    | 0.22394    |   0.0 |  1.08
Other   |            | 0.02075    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623158 ave 623158 max 623158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623158
Ave neighs/atom = 155.79
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.254968465077, Press = 1.92474178845442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13895.318   -13895.318   -14026.269   -14026.269    253.33398    253.33398    47912.825    47912.825   -2419.0929   -2419.0929 
    9000   -13894.093   -13894.093   -14025.889   -14025.889     254.9671     254.9671    47837.109    47837.109   -221.55791   -221.55791 
Loop time of 20.5151 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.212 ns/day, 5.699 hours/ns, 48.744 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.017     | 20.017     | 20.017     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072007   | 0.072007   | 0.072007   |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38504    | 0.38504    | 0.38504    |   0.0 |  1.88
Other   |            | 0.04109    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622070 ave 622070 max 622070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622070
Ave neighs/atom = 155.518
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.426896475751, Press = 5.98379986155783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13894.093   -13894.093   -14025.889   -14025.889     254.9671     254.9671    47837.109    47837.109   -221.55791   -221.55791 
   10000   -13895.353   -13895.353   -14026.033   -14026.033    252.81041    252.81041    47821.577    47821.577    185.55761    185.55761 
Loop time of 21.0768 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.099 ns/day, 5.855 hours/ns, 47.446 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.683     | 20.683     | 20.683     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10812    | 0.10812    | 0.10812    |   0.0 |  0.51
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.24435    | 0.24435    | 0.24435    |   0.0 |  1.16
Other   |            | 0.04115    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624184 ave 624184 max 624184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624184
Ave neighs/atom = 156.046
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.352359784201, Press = 0.894437070311535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13895.353   -13895.353   -14026.033   -14026.033    252.81041    252.81041    47821.577    47821.577    185.55761    185.55761 
   11000   -13893.016   -13893.016   -14026.771   -14026.771    258.75987    258.75987    47840.424    47840.424   -348.43251   -348.43251 
Loop time of 20.4133 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.233 ns/day, 5.670 hours/ns, 48.988 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.024     | 20.024     | 20.024     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072264   | 0.072264   | 0.072264   |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25565    | 0.25565    | 0.25565    |   0.0 |  1.25
Other   |            | 0.06116    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624544 ave 624544 max 624544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624544
Ave neighs/atom = 156.136
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.162307490629, Press = -1.93208483682262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13893.016   -13893.016   -14026.771   -14026.771    258.75987    258.75987    47840.424    47840.424   -348.43251   -348.43251 
   12000   -13895.148   -13895.148   -14026.266   -14026.266    253.65668    253.65668     47851.73     47851.73   -670.17961   -670.17961 
Loop time of 20.0537 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.308 ns/day, 5.570 hours/ns, 49.866 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.655     | 19.655     | 19.655     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092245   | 0.092245   | 0.092245   |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2851     | 0.2851     | 0.2851     |   0.0 |  1.42
Other   |            | 0.02118    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623876 ave 623876 max 623876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623876
Ave neighs/atom = 155.969
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.936146127977, Press = -3.37025972675726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13895.148   -13895.148   -14026.266   -14026.266    253.65668    253.65668     47851.73     47851.73   -670.17961   -670.17961 
   13000   -13898.442   -13898.442   -14025.189   -14025.189    245.19965    245.19965    47866.575    47866.575   -1078.5743   -1078.5743 
Loop time of 18.5013 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.670 ns/day, 5.139 hours/ns, 54.050 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.162     | 18.162     | 18.162     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092058   | 0.092058   | 0.092058   |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22619    | 0.22619    | 0.22619    |   0.0 |  1.22
Other   |            | 0.02146    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623344 ave 623344 max 623344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623344
Ave neighs/atom = 155.836
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.901244243004, Press = 0.35710417155825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13898.442   -13898.442   -14025.189   -14025.189    245.19965    245.19965    47866.575    47866.575   -1078.5743   -1078.5743 
   14000   -13892.542   -13892.542   -14024.304   -14024.304     254.9024     254.9024    47846.941    47846.941   -375.16472   -375.16472 
Loop time of 20.4973 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.215 ns/day, 5.694 hours/ns, 48.787 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.079     | 20.079     | 20.079     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13225    | 0.13225    | 0.13225    |   0.0 |  0.65
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2253     | 0.2253     | 0.2253     |   0.0 |  1.10
Other   |            | 0.06118    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623138 ave 623138 max 623138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623138
Ave neighs/atom = 155.785
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.794125146196, Press = 3.22041202961192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13892.542   -13892.542   -14024.304   -14024.304     254.9024     254.9024    47846.941    47846.941   -375.16472   -375.16472 
   15000   -13900.071   -13900.071   -14028.466   -14028.466    248.38861    248.38861    47789.972    47789.972    724.45515    724.45515 
Loop time of 18.7246 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.614 ns/day, 5.201 hours/ns, 53.406 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.214     | 18.214     | 18.214     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1228     | 0.1228     | 0.1228     |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33607    | 0.33607    | 0.33607    |   0.0 |  1.79
Other   |            | 0.05134    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623788 ave 623788 max 623788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623788
Ave neighs/atom = 155.947
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.75350886122, Press = 3.43426750158669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13900.071   -13900.071   -14028.466   -14028.466    248.38861    248.38861    47789.972    47789.972    724.45515    724.45515 
   16000   -13895.042   -13895.042   -14025.581   -14025.581    252.53683    252.53683    47805.843    47805.843    654.07041    654.07041 
Loop time of 18.6291 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.638 ns/day, 5.175 hours/ns, 53.680 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.265     | 18.265     | 18.265     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053106   | 0.053106   | 0.053106   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24896    | 0.24896    | 0.24896    |   0.0 |  1.34
Other   |            | 0.06163    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  625494 ave 625494 max 625494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625494
Ave neighs/atom = 156.374
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.655502771526, Press = 0.119541663943153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13895.042   -13895.042   -14025.581   -14025.581    252.53683    252.53683    47805.843    47805.843    654.07041    654.07041 
   17000   -13895.656   -13895.656   -14026.375   -14026.375    252.88521    252.88521    47815.601    47815.601    327.47678    327.47678 
Loop time of 18.6137 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.642 ns/day, 5.170 hours/ns, 53.724 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    | 18.215     | 18.215     | 18.215     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09208    | 0.09208    | 0.09208    |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2649     | 0.2649     | 0.2649     |   0.0 |  1.42
Other   |            | 0.04121    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  625106 ave 625106 max 625106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625106
Ave neighs/atom = 156.276
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.730123604682, Press = -0.386921767038089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13895.656   -13895.656   -14026.375   -14026.375    252.88521    252.88521    47815.601    47815.601    327.47678    327.47678 
   18000   -13890.467   -13890.467   -14022.383   -14022.383    255.20074    255.20074    47837.121    47837.121    118.63915    118.63915 
Loop time of 17.6585 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.893 ns/day, 4.905 hours/ns, 56.630 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.3       | 17.3       | 17.3       |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052626   | 0.052626   | 0.052626   |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28501    | 0.28501    | 0.28501    |   0.0 |  1.61
Other   |            | 0.02124    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  625128 ave 625128 max 625128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625128
Ave neighs/atom = 156.282
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.780361135545, Press = -0.139246239454834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13890.467   -13890.467   -14022.383   -14022.383    255.20074    255.20074    47837.121    47837.121    118.63915    118.63915 
   19000   -13895.004   -13895.004   -14026.044   -14026.044    253.50672    253.50672    47795.321    47795.321    942.58789    942.58789 
Loop time of 15.6456 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.522 ns/day, 4.346 hours/ns, 63.916 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.331     | 15.331     | 15.331     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086246   | 0.086246   | 0.086246   |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20749    | 0.20749    | 0.20749    |   0.0 |  1.33
Other   |            | 0.02116    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624084 ave 624084 max 624084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624084
Ave neighs/atom = 156.021
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.937395314895, Press = -1.82798155381928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13895.004   -13895.004   -14026.044   -14026.044    253.50672    253.50672    47795.321    47795.321    942.58789    942.58789 
   20000   -13892.456   -13892.456   -14023.799   -14023.799    254.09213    254.09213    47799.003    47799.003    1055.2772    1055.2772 
Loop time of 17.6711 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.889 ns/day, 4.909 hours/ns, 56.589 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.283     | 17.283     | 17.283     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07258    | 0.07258    | 0.07258    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29495    | 0.29495    | 0.29495    |   0.0 |  1.67
Other   |            | 0.02097    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  625166 ave 625166 max 625166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625166
Ave neighs/atom = 156.292
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.935648362737, Press = -4.67014541615904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13892.456   -13892.456   -14023.799   -14023.799    254.09213    254.09213    47799.003    47799.003    1055.2772    1055.2772 
   21000   -13897.049   -13897.049   -14026.724   -14026.724    250.86581    250.86581    47860.245    47860.245   -981.86375   -981.86375 
Loop time of 18.0483 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.787 ns/day, 5.013 hours/ns, 55.407 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.731     | 17.731     | 17.731     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052087   | 0.052087   | 0.052087   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20406    | 0.20406    | 0.20406    |   0.0 |  1.13
Other   |            | 0.06119    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  625548 ave 625548 max 625548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625548
Ave neighs/atom = 156.387
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.050904271141, Press = -4.18029957491205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13897.049   -13897.049   -14026.724   -14026.724    250.86581    250.86581    47860.245    47860.245   -981.86375   -981.86375 
   22000   -13895.498   -13895.498    -14027.99    -14027.99    256.31392    256.31392    47863.333    47863.333   -1143.0136   -1143.0136 
Loop time of 17.8679 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.835 ns/day, 4.963 hours/ns, 55.966 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.49      | 17.49      | 17.49      |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092652   | 0.092652   | 0.092652   |   0.0 |  0.52
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.24437    | 0.24437    | 0.24437    |   0.0 |  1.37
Other   |            | 0.04133    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623468 ave 623468 max 623468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623468
Ave neighs/atom = 155.867
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.074521243171, Press = -1.7872213592819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13895.498   -13895.498    -14027.99    -14027.99    256.31392    256.31392    47863.333    47863.333   -1143.0136   -1143.0136 
   23000   -13893.706   -13893.706    -14022.89    -14022.89    249.91512    249.91512    47871.906    47871.906   -902.74607   -902.74607 
Loop time of 18.2142 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.744 ns/day, 5.060 hours/ns, 54.902 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.875     | 17.875     | 17.875     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052255   | 0.052255   | 0.052255   |   0.0 |  0.29
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.26545    | 0.26545    | 0.26545    |   0.0 |  1.46
Other   |            | 0.02108    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623126 ave 623126 max 623126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623126
Ave neighs/atom = 155.781
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.0038667729, Press = -0.539854990433312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13893.706   -13893.706    -14022.89    -14022.89    249.91512    249.91512    47871.906    47871.906   -902.74607   -902.74607 
   24000   -13896.492   -13896.492   -14026.876   -14026.876    252.23606    252.23606    47840.194    47840.194    -428.2103    -428.2103 
Loop time of 16.9555 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.096 ns/day, 4.710 hours/ns, 58.978 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.698     | 16.698     | 16.698     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072353   | 0.072353   | 0.072353   |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16433    | 0.16433    | 0.16433    |   0.0 |  0.97
Other   |            | 0.02113    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622924 ave 622924 max 622924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622924
Ave neighs/atom = 155.731
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.99581802751, Press = 0.831629582246311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13896.492   -13896.492   -14026.876   -14026.876    252.23606    252.23606    47840.194    47840.194    -428.2103    -428.2103 
   25000   -13894.743   -13894.743   -14025.116   -14025.116    252.21579    252.21579    47820.119    47820.119    325.63558    325.63558 
Loop time of 18.4939 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.672 ns/day, 5.137 hours/ns, 54.072 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.148     | 18.148     | 18.148     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081764   | 0.081764   | 0.081764   |   0.0 |  0.44
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2433     | 0.2433     | 0.2433     |   0.0 |  1.32
Other   |            | 0.0209     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623914 ave 623914 max 623914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623914
Ave neighs/atom = 155.978
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.996720625894, Press = 1.93251542330505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13894.743   -13894.743   -14025.116   -14025.116    252.21579    252.21579    47820.119    47820.119    325.63558    325.63558 
   26000   -13895.466   -13895.466   -14026.061   -14026.061    252.64482    252.64482    47738.052    47738.052    2550.0972    2550.0972 
Loop time of 16.1069 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.364 ns/day, 4.474 hours/ns, 62.085 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.751     | 15.751     | 15.751     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051718   | 0.051718   | 0.051718   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24292    | 0.24292    | 0.24292    |   0.0 |  1.51
Other   |            | 0.061      |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624170 ave 624170 max 624170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624170
Ave neighs/atom = 156.042
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.019146567513, Press = 2.49148999528912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13895.466   -13895.466   -14026.061   -14026.061    252.64482    252.64482    47738.052    47738.052    2550.0972    2550.0972 
   27000   -13891.302   -13891.302   -14025.137   -14025.137    258.91343    258.91343    47798.189    47798.189    1039.4957    1039.4957 
Loop time of 16.5618 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.217 ns/day, 4.601 hours/ns, 60.380 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.265     | 16.265     | 16.265     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051791   | 0.051791   | 0.051791   |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22397    | 0.22397    | 0.22397    |   0.0 |  1.35
Other   |            | 0.02093    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  626860 ave 626860 max 626860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626860
Ave neighs/atom = 156.715
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47828.5809874552

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0