# 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 4.073718130588532*${_u_distance}
variable latticeconst_converted equal 4.073718130588532*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07371813058853
Lattice spacing in x,y,z = 4.07372 4.07372 4.07372
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7372 40.7372 40.7372)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00049305 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67604.0832326439    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67604.0832326439/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67604.0832326439/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67604.0832326439/(1*1*${_u_distance})
variable      V0_metal equal 67604.0832326439/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67604.0832326439*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67604.0832326439 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.2864
  ghost atom cutoff = 9.2864
  binsize = 4.6432, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.2864
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12116.626   -12116.626   -12268.158   -12268.158       293.15       293.15    67604.083    67604.083    2394.1417    2394.1417 
    1000   -11939.774   -11939.774   -12101.048   -12101.048    311.99513    311.99513    69609.382    69609.382    443.24578    443.24578 
Loop time of 60.4605 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.429 ns/day, 16.795 hours/ns, 16.540 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.723     | 59.723     | 59.723     |   0.0 | 98.78
Neigh   | 0.042283   | 0.042283   | 0.042283   |   0.0 |  0.07
Comm    | 0.11501    | 0.11501    | 0.11501    |   0.0 |  0.19
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.51869    | 0.51869    | 0.51869    |   0.0 |  0.86
Other   |            | 0.06156    |            |       |  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:  773654 ave 773654 max 773654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 773654
Ave neighs/atom = 193.413
Neighbor list builds = 1
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11939.774   -11939.774   -12101.048   -12101.048    311.99513    311.99513    69609.382    69609.382    443.24578    443.24578 
    2000   -11957.993   -11957.993   -12108.471   -12108.471     291.1101     291.1101    69567.766    69567.766    65.526424    65.526424 
Loop time of 59.3284 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.456 ns/day, 16.480 hours/ns, 16.855 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.741     | 58.741     | 58.741     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13475    | 0.13475    | 0.13475    |   0.0 |  0.23
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.39063    | 0.39063    | 0.39063    |   0.0 |  0.66
Other   |            | 0.06172    |            |       |  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:  772412 ave 772412 max 772412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 772412
Ave neighs/atom = 193.103
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11957.993   -11957.993   -12108.471   -12108.471     291.1101     291.1101    69567.766    69567.766    65.526424    65.526424 
    3000   -11950.911   -11950.911   -12104.828   -12104.828    297.76244    297.76244    69627.663    69627.663    61.280763    61.280763 
Loop time of 54.5885 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.583 ns/day, 15.163 hours/ns, 18.319 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.905     | 53.905     | 53.905     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17485    | 0.17485    | 0.17485    |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.46673    | 0.46673    | 0.46673    |   0.0 |  0.85
Other   |            | 0.042      |            |       |  0.08

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:  773320 ave 773320 max 773320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 773320
Ave neighs/atom = 193.33
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11950.911   -11950.911   -12104.828   -12104.828    297.76244    297.76244    69627.663    69627.663    61.280763    61.280763 
    4000   -11953.779   -11953.779   -12105.131   -12105.131    292.80055    292.80055    69584.898    69584.898    303.11666    303.11666 
Loop time of 54.0419 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.599 ns/day, 15.012 hours/ns, 18.504 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.52      | 53.52      | 53.52      |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13522    | 0.13522    | 0.13522    |   0.0 |  0.25
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36435    | 0.36435    | 0.36435    |   0.0 |  0.67
Other   |            | 0.02185    |            |       |  0.04

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:  772560 ave 772560 max 772560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 772560
Ave neighs/atom = 193.14
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11953.779   -11953.779   -12105.131   -12105.131    292.80055    292.80055    69584.898    69584.898    303.11666    303.11666 
    5000   -11952.346   -11952.346    -12103.81    -12103.81    293.01721    293.01721    69569.873    69569.873    513.33368    513.33368 
Loop time of 62.9366 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.482 hours/ns, 15.889 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.385     | 62.385     | 62.385     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.135      | 0.135      | 0.135      |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37385    | 0.37385    | 0.37385    |   0.0 |  0.59
Other   |            | 0.04219    |            |       |  0.07

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:  772934 ave 772934 max 772934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 772934
Ave neighs/atom = 193.233
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 = 295.188211407863, Press = 15.7278035343086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11952.346   -11952.346    -12103.81    -12103.81    293.01721    293.01721    69569.873    69569.873    513.33368    513.33368 
    6000   -11955.055   -11955.055   -12109.077   -12109.077    297.96664    297.96664     69522.44     69522.44     548.3017     548.3017 
Loop time of 63.1081 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.369 ns/day, 17.530 hours/ns, 15.846 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.509     | 62.509     | 62.509     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17536    | 0.17536    | 0.17536    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34073    | 0.34073    | 0.34073    |   0.0 |  0.54
Other   |            | 0.08268    |            |       |  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:  773198 ave 773198 max 773198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 773198
Ave neighs/atom = 193.299
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 = 292.577135153984, Press = -5.35771651688213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11955.055   -11955.055   -12109.077   -12109.077    297.96664    297.96664     69522.44     69522.44     548.3017     548.3017 
    7000   -11948.777   -11948.777    -12101.46    -12101.46    295.37395    295.37395    69553.579    69553.579    797.51496    797.51496 
Loop time of 63.5541 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.654 hours/ns, 15.735 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.886     | 62.886     | 62.886     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20502    | 0.20502    | 0.20502    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40143    | 0.40143    | 0.40143    |   0.0 |  0.63
Other   |            | 0.06199    |            |       |  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:  773808 ave 773808 max 773808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 773808
Ave neighs/atom = 193.452
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 = 293.05625857527, Press = -13.221733262947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11948.777   -11948.777    -12101.46    -12101.46    295.37395    295.37395    69553.579    69553.579    797.51496    797.51496 
    8000   -11956.515   -11956.515   -12109.514   -12109.514    295.98718    295.98718    69596.733    69596.733   -74.827267   -74.827267 
Loop time of 61.6878 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.401 ns/day, 17.135 hours/ns, 16.211 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.095     | 61.095     | 61.095     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11532    | 0.11532    | 0.11532    |   0.0 |  0.19
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.45483    | 0.45483    | 0.45483    |   0.0 |  0.74
Other   |            | 0.02219    |            |       |  0.04

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:  773216 ave 773216 max 773216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 773216
Ave neighs/atom = 193.304
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 = 292.914659412334, Press = -4.56717810031937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11956.515   -11956.515   -12109.514   -12109.514    295.98718    295.98718    69596.733    69596.733   -74.827267   -74.827267 
    9000    -11950.29    -11950.29    -12102.25    -12102.25    293.97582    293.97582    69663.223    69663.223   -85.032325   -85.032325 
Loop time of 55.6165 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.553 ns/day, 15.449 hours/ns, 17.980 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.1       | 55.1       | 55.1       |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16182    | 0.16182    | 0.16182    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31237    | 0.31237    | 0.31237    |   0.0 |  0.56
Other   |            | 0.04226    |            |       |  0.08

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:  773080 ave 773080 max 773080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 773080
Ave neighs/atom = 193.27
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 = 292.849604407402, Press = -0.545111955162619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -11950.29    -11950.29    -12102.25    -12102.25    293.97582    293.97582    69663.223    69663.223   -85.032325   -85.032325 
   10000    -11955.41    -11955.41   -12107.593   -12107.593    294.40799    294.40799    69669.271    69669.271   -541.53948   -541.53948 
Loop time of 56.3538 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.533 ns/day, 15.654 hours/ns, 17.745 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.767     | 55.767     | 55.767     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18848    | 0.18848    | 0.18848    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37534    | 0.37534    | 0.37534    |   0.0 |  0.67
Other   |            | 0.02265    |            |       |  0.04

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:  772030 ave 772030 max 772030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 772030
Ave neighs/atom = 193.007
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 = 292.957177270676, Press = 0.599719061860185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -11955.41    -11955.41   -12107.593   -12107.593    294.40799    294.40799    69669.271    69669.271   -541.53948   -541.53948 
   11000   -11950.223   -11950.223    -12103.95    -12103.95    297.39492    297.39492    69700.479    69700.479   -529.11964   -529.11964 
Loop time of 54.9508 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.572 ns/day, 15.264 hours/ns, 18.198 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.474     | 54.474     | 54.474     |   0.0 | 99.13
Neigh   | 0.067152   | 0.067152   | 0.067152   |   0.0 |  0.12
Comm    | 0.12659    | 0.12659    | 0.12659    |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26139    | 0.26139    | 0.26139    |   0.0 |  0.48
Other   |            | 0.02153    |            |       |  0.04

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:  771950 ave 771950 max 771950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 771950
Ave neighs/atom = 192.988
Neighbor list builds = 2
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 = 293.122090271202, Press = 2.95647417989384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11950.223   -11950.223    -12103.95    -12103.95    297.39492    297.39492    69700.479    69700.479   -529.11964   -529.11964 
   12000   -11954.916   -11954.916   -12104.475   -12104.475    289.33096    289.33096    69660.029    69660.029   -255.40981   -255.40981 
Loop time of 50.2683 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.719 ns/day, 13.963 hours/ns, 19.893 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.941     | 49.941     | 49.941     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054935   | 0.054935   | 0.054935   |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23003    | 0.23003    | 0.23003    |   0.0 |  0.46
Other   |            | 0.04183    |            |       |  0.08

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:  771688 ave 771688 max 771688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 771688
Ave neighs/atom = 192.922
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 = 293.230428516587, Press = 6.90010483705906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11954.916   -11954.916   -12104.475   -12104.475    289.33096    289.33096    69660.029    69660.029   -255.40981   -255.40981 
   13000   -11947.961   -11947.961   -12101.299   -12101.299    296.64235    296.64235    69661.428    69661.428   -43.828824   -43.828824 
Loop time of 49.5436 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.744 ns/day, 13.762 hours/ns, 20.184 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.136     | 49.136     | 49.136     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054804   | 0.054804   | 0.054804   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27122    | 0.27122    | 0.27122    |   0.0 |  0.55
Other   |            | 0.08156    |            |       |  0.16

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:  772272 ave 772272 max 772272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 772272
Ave neighs/atom = 193.068
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 = 293.360162838955, Press = 6.30568114527481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11947.961   -11947.961   -12101.299   -12101.299    296.64235    296.64235    69661.428    69661.428   -43.828824   -43.828824 
   14000   -11954.294   -11954.294   -12108.307   -12108.307    297.95025    297.95025     69604.64     69604.64   -79.024976   -79.024976 
Loop time of 45.0007 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.920 ns/day, 12.500 hours/ns, 22.222 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.553     | 44.553     | 44.553     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075018   | 0.075018   | 0.075018   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33073    | 0.33073    | 0.33073    |   0.0 |  0.73
Other   |            | 0.04176    |            |       |  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:  771630 ave 771630 max 771630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 771630
Ave neighs/atom = 192.907
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 = 293.466379969755, Press = 4.23164349587341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11954.294   -11954.294   -12108.307   -12108.307    297.95025    297.95025     69604.64     69604.64   -79.024976   -79.024976 
   15000   -11951.257   -11951.257   -12104.165   -12104.165    295.81129    295.81129    69619.195    69619.195    14.996653    14.996653 
Loop time of 50.5376 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.710 ns/day, 14.038 hours/ns, 19.787 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.951     | 49.951     | 49.951     |   0.0 | 98.84
Neigh   | 0.076616   | 0.076616   | 0.076616   |   0.0 |  0.15
Comm    | 0.096287   | 0.096287   | 0.096287   |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33243    | 0.33243    | 0.33243    |   0.0 |  0.66
Other   |            | 0.08163    |            |       |  0.16

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:  773204 ave 773204 max 773204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 773204
Ave neighs/atom = 193.301
Neighbor list builds = 2
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 = 293.480698943876, Press = 2.31128557508162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11951.257   -11951.257   -12104.165   -12104.165    295.81129    295.81129    69619.195    69619.195    14.996653    14.996653 
   16000   -11954.639   -11954.639   -12107.591   -12107.591    295.89599    295.89599    69585.025    69585.025    16.286404    16.286404 
Loop time of 48.1728 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.794 ns/day, 13.381 hours/ns, 20.759 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.682     | 47.682     | 47.682     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15554    | 0.15554    | 0.15554    |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29263    | 0.29263    | 0.29263    |   0.0 |  0.61
Other   |            | 0.04237    |            |       |  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:  772340 ave 772340 max 772340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 772340
Ave neighs/atom = 193.085
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 = 293.464984002546, Press = 1.14365209092354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11954.639   -11954.639   -12107.591   -12107.591    295.89599    295.89599    69585.025    69585.025    16.286404    16.286404 
   17000   -11953.931   -11953.931    -12102.52    -12102.52    287.45586    287.45586    69626.711    69626.711    49.454064    49.454064 
Loop time of 47.1535 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.832 ns/day, 13.098 hours/ns, 21.207 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.711     | 46.711     | 46.711     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074938   | 0.074938   | 0.074938   |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34555    | 0.34555    | 0.34555    |   0.0 |  0.73
Other   |            | 0.02178    |            |       |  0.05

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:  773036 ave 773036 max 773036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 773036
Ave neighs/atom = 193.259
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 = 293.372018922393, Press = -0.0432467984454976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11953.931   -11953.931    -12102.52    -12102.52    287.45586    287.45586    69626.711    69626.711    49.454064    49.454064 
   18000   -11956.045   -11956.045   -12107.845   -12107.845    293.66721    293.66721    69576.228    69576.228    118.95484    118.95484 
Loop time of 46.9255 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.841 ns/day, 13.035 hours/ns, 21.310 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.336     | 46.336     | 46.336     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19564    | 0.19564    | 0.19564    |   0.0 |  0.42
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35163    | 0.35163    | 0.35163    |   0.0 |  0.75
Other   |            | 0.04183    |            |       |  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:  772260 ave 772260 max 772260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 772260
Ave neighs/atom = 193.065
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
69625.5361440636

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0