# 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 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000500917 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 8.72488
  ghost atom cutoff = 8.72488
  binsize = 4.36244, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43614.209    43614.209    4217.4288    4217.4288 
    1000   -17441.154   -17441.154   -17616.237   -17616.237     338.7113     338.7113    44027.472    44027.472   -2220.4809   -2220.4809 
Loop time of 67.519 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.755 hours/ns, 14.811 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.816     | 66.816     | 66.816     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18935    | 0.18935    | 0.18935    |   0.0 |  0.28
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.47181    | 0.47181    | 0.47181    |   0.0 |  0.70
Other   |            | 0.04214    |            |       |  0.06

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:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17441.154   -17441.154   -17616.237   -17616.237     338.7113     338.7113    44027.472    44027.472   -2220.4809   -2220.4809 
    2000   -17455.059   -17455.059   -17617.469   -17617.469    314.19168    314.19168    43938.504    43938.504    620.60934    620.60934 
Loop time of 69.8534 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.237 ns/day, 19.404 hours/ns, 14.316 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.068     | 69.068     | 69.068     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17897    | 0.17897    | 0.17897    |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.58443    | 0.58443    | 0.58443    |   0.0 |  0.84
Other   |            | 0.02186    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8412 ave 8412 max 8412 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:  971370 ave 971370 max 971370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 971370
Ave neighs/atom = 242.843
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17455.059   -17455.059   -17617.469   -17617.469    314.19168    314.19168    43938.504    43938.504    620.60934    620.60934 
    3000   -17449.338   -17449.338   -17622.812   -17622.812    335.59694    335.59694    43945.208    43945.208    578.15012    578.15012 
Loop time of 69.4954 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.243 ns/day, 19.304 hours/ns, 14.389 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.664     | 68.664     | 68.664     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22509    | 0.22509    | 0.22509    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54443    | 0.54443    | 0.54443    |   0.0 |  0.78
Other   |            | 0.06225    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8374 ave 8374 max 8374 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:  973334 ave 973334 max 973334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973334
Ave neighs/atom = 243.333
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17449.338   -17449.338   -17622.812   -17622.812    335.59694    335.59694    43945.208    43945.208    578.15012    578.15012 
    4000    -17449.87    -17449.87   -17627.268   -17627.268    343.18843    343.18843    43977.682    43977.682   -939.00971   -939.00971 
Loop time of 64.9713 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.048 hours/ns, 15.391 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.197     | 64.197     | 64.197     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13562    | 0.13562    | 0.13562    |   0.0 |  0.21
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.55692    | 0.55692    | 0.55692    |   0.0 |  0.86
Other   |            | 0.08215    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8412 ave 8412 max 8412 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:  973824 ave 973824 max 973824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973824
Ave neighs/atom = 243.456
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17449.87    -17449.87   -17627.268   -17627.268    343.18843    343.18843    43977.682    43977.682   -939.00971   -939.00971 
    5000   -17453.385   -17453.385   -17623.936   -17623.936    329.94252    329.94252    43925.021    43925.021    1108.3799    1108.3799 
Loop time of 62.7542 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.377 ns/day, 17.432 hours/ns, 15.935 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.115     | 62.115     | 62.115     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094923   | 0.094923   | 0.094923   |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50215    | 0.50215    | 0.50215    |   0.0 |  0.80
Other   |            | 0.04191    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8370 ave 8370 max 8370 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:  972666 ave 972666 max 972666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 972666
Ave neighs/atom = 243.167
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 = 333.01221915971, Press = 258.998941735542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17453.385   -17453.385   -17623.936   -17623.936    329.94252    329.94252    43925.021    43925.021    1108.3799    1108.3799 
    6000   -17448.515   -17448.515   -17625.477   -17625.477    342.34639    342.34639    43985.029    43985.029   -1072.1502   -1072.1502 
Loop time of 63.0102 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.371 ns/day, 17.503 hours/ns, 15.870 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.348     | 62.348     | 62.348     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11496    | 0.11496    | 0.11496    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4652     | 0.4652     | 0.4652     |   0.0 |  0.74
Other   |            | 0.0819     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8447 ave 8447 max 8447 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:  974198 ave 974198 max 974198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974198
Ave neighs/atom = 243.549
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 = 332.679933133048, Press = -54.8103941152075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17448.515   -17448.515   -17625.477   -17625.477    342.34639    342.34639    43985.029    43985.029   -1072.1502   -1072.1502 
    7000   -17455.245   -17455.245   -17622.721   -17622.721    323.99258    323.99258    43957.914    43957.914   -182.79118   -182.79118 
Loop time of 62.7492 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.377 ns/day, 17.430 hours/ns, 15.936 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.246     | 62.246     | 62.246     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17553    | 0.17553    | 0.17553    |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30621    | 0.30621    | 0.30621    |   0.0 |  0.49
Other   |            | 0.02194    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8421 ave 8421 max 8421 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:  972836 ave 972836 max 972836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 972836
Ave neighs/atom = 243.209
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 = 333.114209295437, Press = 39.9536552031432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17455.245   -17455.245   -17622.721   -17622.721    323.99258    323.99258    43957.914    43957.914   -182.79118   -182.79118 
    8000   -17450.396   -17450.396   -17625.188   -17625.188    338.14626    338.14626    43921.902    43921.902    1276.7405    1276.7405 
Loop time of 63.3744 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.363 ns/day, 17.604 hours/ns, 15.779 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.753     | 62.753     | 62.753     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13465    | 0.13465    | 0.13465    |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42514    | 0.42514    | 0.42514    |   0.0 |  0.67
Other   |            | 0.06186    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8427 ave 8427 max 8427 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:  973000 ave 973000 max 973000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973000
Ave neighs/atom = 243.25
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 = 332.978784123086, Press = -13.5518839814887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17450.396   -17450.396   -17625.188   -17625.188    338.14626    338.14626    43921.902    43921.902    1276.7405    1276.7405 
    9000   -17457.461   -17457.461   -17626.866   -17626.866    327.72636    327.72636    43981.841    43981.841     -1345.13     -1345.13 
Loop time of 62.2147 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.389 ns/day, 17.282 hours/ns, 16.073 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.561     | 61.561     | 61.561     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13483    | 0.13483    | 0.13483    |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47652    | 0.47652    | 0.47652    |   0.0 |  0.77
Other   |            | 0.04209    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8395 ave 8395 max 8395 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:  973818 ave 973818 max 973818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973818
Ave neighs/atom = 243.454
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 = 332.651063167226, Press = 2.59149649787149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17457.461   -17457.461   -17626.866   -17626.866    327.72636    327.72636    43981.841    43981.841     -1345.13     -1345.13 
   10000   -17450.124   -17450.124   -17621.224   -17621.224     331.0043     331.0043    43932.538    43932.538    1060.0759    1060.0759 
Loop time of 61.0669 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.415 ns/day, 16.963 hours/ns, 16.375 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    | 60.493     | 60.493     | 60.493     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10502    | 0.10502    | 0.10502    |   0.0 |  0.17
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.40651    | 0.40651    | 0.40651    |   0.0 |  0.67
Other   |            | 0.06202    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8429 ave 8429 max 8429 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:  972744 ave 972744 max 972744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 972744
Ave neighs/atom = 243.186
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 = 332.565125023984, Press = 7.11566169495894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17450.124   -17450.124   -17621.224   -17621.224     331.0043     331.0043    43932.538    43932.538    1060.0759    1060.0759 
   11000   -17448.504   -17448.504       -17624       -17624     339.5086     339.5086    43962.427    43962.427   -209.93839   -209.93839 
Loop time of 60.3747 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.431 ns/day, 16.771 hours/ns, 16.563 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.821     | 59.821     | 59.821     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14636    | 0.14636    | 0.14636    |   0.0 |  0.24
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38512    | 0.38512    | 0.38512    |   0.0 |  0.64
Other   |            | 0.02194    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8388 ave 8388 max 8388 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:  973442 ave 973442 max 973442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973442
Ave neighs/atom = 243.361
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 = 332.832994139109, Press = -4.0532014899075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17448.504   -17448.504       -17624       -17624     339.5086     339.5086    43962.427    43962.427   -209.93839   -209.93839 
   12000   -17446.236   -17446.236   -17621.516   -17621.516    339.09165    339.09165    43973.796    43973.796   -507.90612   -507.90612 
Loop time of 59.7155 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.447 ns/day, 16.588 hours/ns, 16.746 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.018     | 59.018     | 59.018     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15582    | 0.15582    | 0.15582    |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4697     | 0.4697     | 0.4697     |   0.0 |  0.79
Other   |            | 0.07183    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8363 ave 8363 max 8363 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:  973168 ave 973168 max 973168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973168
Ave neighs/atom = 243.292
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 = 332.898113547287, Press = 5.12173892873055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17446.236   -17446.236   -17621.516   -17621.516    339.09165    339.09165    43973.796    43973.796   -507.90612   -507.90612 
   13000    -17451.85    -17451.85    -17624.79    -17624.79    334.56417    334.56417    43913.156    43913.156     1563.118     1563.118 
Loop time of 59.4204 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.454 ns/day, 16.506 hours/ns, 16.829 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.795     | 58.795     | 58.795     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10509    | 0.10509    | 0.10509    |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37867    | 0.37867    | 0.37867    |   0.0 |  0.64
Other   |            | 0.1421     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8426 ave 8426 max 8426 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:  972830 ave 972830 max 972830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 972830
Ave neighs/atom = 243.208
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 = 333.217647545038, Press = -0.991648451304943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -17451.85    -17451.85    -17624.79    -17624.79    334.56417    334.56417    43913.156    43913.156     1563.118     1563.118 
   14000   -17450.367   -17450.367   -17620.216   -17620.216    328.58426    328.58426     44030.97     44030.97   -2847.0375   -2847.0375 
Loop time of 59.2148 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.459 ns/day, 16.449 hours/ns, 16.888 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.65      | 58.65      | 58.65      |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11504    | 0.11504    | 0.11504    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37736    | 0.37736    | 0.37736    |   0.0 |  0.64
Other   |            | 0.07206    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8429 ave 8429 max 8429 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:  974008 ave 974008 max 974008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974008
Ave neighs/atom = 243.502
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
43956.6016129978

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0