# 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 4.049999862909317*${_u_distance}
variable latticeconst_converted equal 4.049999862909317*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999986290932
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00047493 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_Dynamo_Mishin_2004_NiAl__MO_101214310689_005
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 66430.1182541106    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1182541106/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1182541106/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1182541106/(1*1*${_u_distance})
variable      V0_metal equal 66430.1182541106/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1182541106*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1182541106 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 = 10 10 10
  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) = 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   -13267.791   -13267.791       -13440       -13440       333.15       333.15    66430.118    66430.118     2768.903     2768.903 
    1000   -13074.153   -13074.153   -13244.951   -13244.951    330.42038    330.42038    67722.702    67722.702   -1361.0675   -1361.0675 
Loop time of 39.2245 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.203 ns/day, 10.896 hours/ns, 25.494 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.601     | 38.601     | 38.601     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15357    | 0.15357    | 0.15357    |   0.0 |  0.39
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.42758    | 0.42758    | 0.42758    |   0.0 |  1.09
Other   |            | 0.04216    |            |       |  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   -13074.153   -13074.153   -13244.951   -13244.951    330.42038    330.42038    67722.702    67722.702   -1361.0675   -1361.0675 
    2000   -13091.605   -13091.605   -13259.257   -13259.257    324.33419    324.33419    67411.761    67411.761    1078.1093    1078.1093 
Loop time of 38.5766 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.240 ns/day, 10.716 hours/ns, 25.922 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    | 37.964     | 37.964     | 37.964     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093261   | 0.093261   | 0.093261   |   0.0 |  0.24
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.43703    | 0.43703    | 0.43703    |   0.0 |  1.13
Other   |            | 0.08192    |            |       |  0.21

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:  659204 ave 659204 max 659204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 659204
Ave neighs/atom = 164.801
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   -13091.605   -13091.605   -13259.257   -13259.257    324.33419    324.33419    67411.761    67411.761    1078.1093    1078.1093 
    3000   -13079.163   -13079.163   -13255.854   -13255.854    341.82127    341.82127    67577.974    67577.974   -446.59103   -446.59103 
Loop time of 37.4294 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.308 ns/day, 10.397 hours/ns, 26.717 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.836     | 36.836     | 36.836     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12411    | 0.12411    | 0.12411    |   0.0 |  0.33
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.38762    | 0.38762    | 0.38762    |   0.0 |  1.04
Other   |            | 0.08189    |            |       |  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:  665096 ave 665096 max 665096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665096
Ave neighs/atom = 166.274
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   -13079.163   -13079.163   -13255.854   -13255.854    341.82127    341.82127    67577.974    67577.974   -446.59103   -446.59103 
    4000   -13090.135   -13090.135   -13260.036   -13260.036    328.68535    328.68535    67469.255    67469.255    524.38738    524.38738 
Loop time of 36.8476 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.345 ns/day, 10.235 hours/ns, 27.139 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.208     | 36.208     | 36.208     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19494    | 0.19494    | 0.19494    |   0.0 |  0.53
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.42304    | 0.42304    | 0.42304    |   0.0 |  1.15
Other   |            | 0.02168    |            |       |  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:  662418 ave 662418 max 662418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662418
Ave neighs/atom = 165.605
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   -13090.135   -13090.135   -13260.036   -13260.036    328.68535    328.68535    67469.255    67469.255    524.38738    524.38738 
    5000   -13080.316   -13080.316   -13255.829   -13255.829    339.54119    339.54119    67603.792    67603.792   -648.09097   -648.09097 
Loop time of 34.4995 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.504 ns/day, 9.583 hours/ns, 28.986 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.035     | 34.035     | 34.035     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10355    | 0.10355    | 0.10355    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33887    | 0.33887    | 0.33887    |   0.0 |  0.98
Other   |            | 0.02185    |            |       |  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:  663944 ave 663944 max 663944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663944
Ave neighs/atom = 165.986
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 = 336.864834772714, Press = -235.101563991522
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   -13080.316   -13080.316   -13255.829   -13255.829    339.54119    339.54119    67603.792    67603.792   -648.09097   -648.09097 
    6000   -13090.264   -13090.264   -13261.847   -13261.847    331.93799    331.93799    67458.923    67458.923    487.13967    487.13967 
Loop time of 37.0763 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.330 ns/day, 10.299 hours/ns, 26.971 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.445     | 36.445     | 36.445     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15405    | 0.15405    | 0.15405    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41535    | 0.41535    | 0.41535    |   0.0 |  1.12
Other   |            | 0.06177    |            |       |  0.17

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:  661540 ave 661540 max 661540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661540
Ave neighs/atom = 165.385
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 = 333.085392002075, Press = -11.2464941806271
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   -13090.264   -13090.264   -13261.847   -13261.847    331.93799    331.93799    67458.923    67458.923    487.13967    487.13967 
    7000   -13081.242   -13081.242   -13258.564   -13258.564    343.04163    343.04163    67630.691    67630.691   -1105.3257   -1105.3257 
Loop time of 37.204 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.322 ns/day, 10.334 hours/ns, 26.879 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.568     | 36.568     | 36.568     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17441    | 0.17441    | 0.17441    |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38005    | 0.38005    | 0.38005    |   0.0 |  1.02
Other   |            | 0.08193    |            |       |  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:  664404 ave 664404 max 664404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664404
Ave neighs/atom = 166.101
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 = 333.365239998623, Press = -11.0662328085768
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   -13081.242   -13081.242   -13258.564   -13258.564    343.04163    343.04163    67630.691    67630.691   -1105.3257   -1105.3257 
    8000   -13087.662   -13087.662    -13259.86    -13259.86     333.1279     333.1279    67353.923    67353.923    1833.4543    1833.4543 
Loop time of 34.0836 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.535 ns/day, 9.468 hours/ns, 29.340 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.512     | 33.512     | 33.512     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13451    | 0.13451    | 0.13451    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41581    | 0.41581    | 0.41581    |   0.0 |  1.22
Other   |            | 0.02178    |            |       |  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:  661212 ave 661212 max 661212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661212
Ave neighs/atom = 165.303
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 = 333.149463453849, Press = -1.9520961306825
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   -13087.662   -13087.662    -13259.86    -13259.86     333.1279     333.1279    67353.923    67353.923    1833.4543    1833.4543 
    9000   -13084.405   -13084.405   -13256.535   -13256.535    332.99627    332.99627    67631.104    67631.104   -1191.8643   -1191.8643 
Loop time of 33.2806 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.596 ns/day, 9.245 hours/ns, 30.047 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.76      | 32.76      | 32.76      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12408    | 0.12408    | 0.12408    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35438    | 0.35438    | 0.35438    |   0.0 |  1.06
Other   |            | 0.04184    |            |       |  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:  665550 ave 665550 max 665550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665550
Ave neighs/atom = 166.387
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 = 333.067569864872, Press = -5.52875412238204
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   -13084.405   -13084.405   -13256.535   -13256.535    332.99627    332.99627    67631.104    67631.104   -1191.8643   -1191.8643 
   10000   -13084.916   -13084.916   -13256.758   -13256.758    332.44002    332.44002    67470.649    67470.649    602.71221    602.71221 
Loop time of 33.7072 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.563 ns/day, 9.363 hours/ns, 29.667 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.285     | 33.285     | 33.285     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10901    | 0.10901    | 0.10901    |   0.0 |  0.32
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.26423    | 0.26423    | 0.26423    |   0.0 |  0.78
Other   |            | 0.04937    |            |       |  0.15

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:  661770 ave 661770 max 661770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661770
Ave neighs/atom = 165.442
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 = 332.762479234002, Press = -3.05055366513653
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   -13084.916   -13084.916   -13256.758   -13256.758    332.44002    332.44002    67470.649    67470.649    602.71221    602.71221 
   11000   -13087.128   -13087.128   -13257.444   -13257.444    329.48732    329.48732    67607.723    67607.723     -860.887     -860.887 
Loop time of 34.9744 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.470 ns/day, 9.715 hours/ns, 28.592 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.406     | 34.406     | 34.406     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095661   | 0.095661   | 0.095661   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45126    | 0.45126    | 0.45126    |   0.0 |  1.29
Other   |            | 0.02182    |            |       |  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:  663808 ave 663808 max 663808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663808
Ave neighs/atom = 165.952
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 = 332.616787117809, Press = -4.92528213720673
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   -13087.128   -13087.128   -13257.444   -13257.444    329.48732    329.48732    67607.723    67607.723     -860.887     -860.887 
   12000   -13080.944   -13080.944   -13254.603   -13254.603    335.95625    335.95625    67519.297    67519.297    397.87079    397.87079 
Loop time of 35.0288 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.467 ns/day, 9.730 hours/ns, 28.548 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.509     | 34.509     | 34.509     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12433    | 0.12433    | 0.12433    |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33369    | 0.33369    | 0.33369    |   0.0 |  0.95
Other   |            | 0.06161    |            |       |  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:  662228 ave 662228 max 662228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662228
Ave neighs/atom = 165.557
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.465750881508, Press = 2.6979396298211
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   -13080.944   -13080.944   -13254.603   -13254.603    335.95625    335.95625    67519.297    67519.297    397.87079    397.87079 
   13000   -13087.834   -13087.834   -13256.564   -13256.564    326.41926    326.41926    67573.542    67573.542   -504.34513   -504.34513 
Loop time of 34.5777 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.499 ns/day, 9.605 hours/ns, 28.920 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.944     | 33.944     | 33.944     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17825    | 0.17825    | 0.17825    |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34315    | 0.34315    | 0.34315    |   0.0 |  0.99
Other   |            | 0.112      |            |       |  0.32

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:  662768 ave 662768 max 662768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662768
Ave neighs/atom = 165.692
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 = 332.641929737905, Press = -9.35870092412366
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   -13087.834   -13087.834   -13256.564   -13256.564    326.41926    326.41926    67573.542    67573.542   -504.34513   -504.34513 
   14000   -13081.117   -13081.117   -13254.586   -13254.586    335.58684    335.58684    67482.836    67482.836    767.28077    767.28077 
Loop time of 32.8732 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.628 ns/day, 9.131 hours/ns, 30.420 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.303     | 32.303     | 32.303     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074287   | 0.074287   | 0.074287   |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45358    | 0.45358    | 0.45358    |   0.0 |  1.38
Other   |            | 0.0421     |            |       |  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:  662574 ave 662574 max 662574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662574
Ave neighs/atom = 165.643
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 = 332.902808378621, Press = 4.73299928016893
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   -13081.117   -13081.117   -13254.586   -13254.586    335.58684    335.58684    67482.836    67482.836    767.28077    767.28077 
   15000   -13087.082   -13087.082    -13257.17    -13257.17    329.04736    329.04736    67527.806    67527.806    4.8297449    4.8297449 
Loop time of 32.0223 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.698 ns/day, 8.895 hours/ns, 31.228 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.414     | 31.414     | 31.414     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23454    | 0.23454    | 0.23454    |   0.0 |  0.73
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31223    | 0.31223    | 0.31223    |   0.0 |  0.98
Other   |            | 0.06171    |            |       |  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:  663522 ave 663522 max 663522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663522
Ave neighs/atom = 165.881
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 = 333.022521987949, Press = -3.38700013120339
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   -13087.082   -13087.082    -13257.17    -13257.17    329.04736    329.04736    67527.806    67527.806    4.8297449    4.8297449 
   16000   -13085.088   -13085.088   -13258.928   -13258.928      336.306      336.306    67532.244    67532.244   -124.51827   -124.51827 
Loop time of 30.9626 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.790 ns/day, 8.601 hours/ns, 32.297 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.372     | 30.372     | 30.372     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073671   | 0.073671   | 0.073671   |   0.0 |  0.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.45542    | 0.45542    | 0.45542    |   0.0 |  1.47
Other   |            | 0.06191    |            |       |  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:  662556 ave 662556 max 662556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662556
Ave neighs/atom = 165.639
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 = 333.045763678297, Press = 0.943261518942438
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   -13085.088   -13085.088   -13258.928   -13258.928      336.306      336.306    67532.244    67532.244   -124.51827   -124.51827 
   17000   -13083.687   -13083.687   -13258.234   -13258.234    337.67388    337.67388    67564.545    67564.545   -322.84511   -322.84511 
Loop time of 32.1756 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.685 ns/day, 8.938 hours/ns, 31.079 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.668     | 31.668     | 31.668     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09355    | 0.09355    | 0.09355    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33178    | 0.33178    | 0.33178    |   0.0 |  1.03
Other   |            | 0.08172    |            |       |  0.25

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:  662786 ave 662786 max 662786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662786
Ave neighs/atom = 165.696
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 = 332.907129537974, Press = -1.76929987263274
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   -13083.687   -13083.687   -13258.234   -13258.234    337.67388    337.67388    67564.545    67564.545   -322.84511   -322.84511 
   18000   -13079.526   -13079.526   -13254.561   -13254.561    338.61802    338.61802    67532.888    67532.888    307.73348    307.73348 
Loop time of 37.0992 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.329 ns/day, 10.305 hours/ns, 26.955 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.591     | 36.591     | 36.591     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11407    | 0.11407    | 0.11407    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3128     | 0.3128     | 0.3128     |   0.0 |  0.84
Other   |            | 0.08168    |            |       |  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:  662340 ave 662340 max 662340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662340
Ave neighs/atom = 165.585
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 = 332.884119892571, Press = 0.886270910785508
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   -13079.526   -13079.526   -13254.561   -13254.561    338.61802    338.61802    67532.888    67532.888    307.73348    307.73348 
   19000   -13085.584   -13085.584   -13258.867   -13258.867    335.22735    335.22735    67531.393    67531.393   -152.86668   -152.86668 
Loop time of 34.4522 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.508 ns/day, 9.570 hours/ns, 29.026 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.001     | 34.001     | 34.001     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096253   | 0.096253   | 0.096253   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33318    | 0.33318    | 0.33318    |   0.0 |  0.97
Other   |            | 0.02194    |            |       |  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:  662398 ave 662398 max 662398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662398
Ave neighs/atom = 165.6
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 = 333.043238040681, Press = -3.76377011529863
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   -13085.584   -13085.584   -13258.867   -13258.867    335.22735    335.22735    67531.393    67531.393   -152.86668   -152.86668 
   20000   -13081.775   -13081.775   -13255.968   -13255.968    336.98889    336.98889     67535.66     67535.66    47.638413    47.638413 
Loop time of 34.0313 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.539 ns/day, 9.453 hours/ns, 29.385 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.595     | 33.595     | 33.595     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093678   | 0.093678   | 0.093678   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32081    | 0.32081    | 0.32081    |   0.0 |  0.94
Other   |            | 0.02146    |            |       |  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:  663352 ave 663352 max 663352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663352
Ave neighs/atom = 165.838
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 = 333.078337272301, Press = 1.90397862078045
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   -13081.775   -13081.775   -13255.968   -13255.968    336.98889    336.98889     67535.66     67535.66    47.638413    47.638413 
   21000   -13086.519   -13086.519   -13258.895   -13258.895    333.47438    333.47438    67527.481    67527.481   -3.7502564   -3.7502564 
Loop time of 35.0297 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.466 ns/day, 9.730 hours/ns, 28.547 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.482     | 34.482     | 34.482     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093768   | 0.093768   | 0.093768   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37204    | 0.37204    | 0.37204    |   0.0 |  1.06
Other   |            | 0.08173    |            |       |  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:  662622 ave 662622 max 662622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662622
Ave neighs/atom = 165.655
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 = 333.148825378741, Press = -1.89609655500217
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   -13086.519   -13086.519   -13258.895   -13258.895    333.47438    333.47438    67527.481    67527.481   -3.7502564   -3.7502564 
   22000   -13081.096   -13081.096   -13255.708   -13255.708    337.79912    337.79912    67560.534    67560.534   -114.63269   -114.63269 
Loop time of 32.9259 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.624 ns/day, 9.146 hours/ns, 30.371 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.396     | 32.396     | 32.396     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11429    | 0.11429    | 0.11429    |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39373    | 0.39373    | 0.39373    |   0.0 |  1.20
Other   |            | 0.02167    |            |       |  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:  663028 ave 663028 max 663028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663028
Ave neighs/atom = 165.757
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 = 333.262610215281, Press = 0.486899149578815
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   -13081.096   -13081.096   -13255.708   -13255.708    337.79912    337.79912    67560.534    67560.534   -114.63269   -114.63269 
   23000   -13087.126   -13087.126   -13256.698   -13256.698    328.04844    328.04844    67510.137    67510.137    238.58582    238.58582 
Loop time of 32.4811 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.660 ns/day, 9.023 hours/ns, 30.787 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.859     | 31.859     | 31.859     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11752    | 0.11752    | 0.11752    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42248    | 0.42248    | 0.42248    |   0.0 |  1.30
Other   |            | 0.08213    |            |       |  0.25

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:  662354 ave 662354 max 662354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662354
Ave neighs/atom = 165.589
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 = 333.370512172631, Press = -1.20840995290663
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   -13087.126   -13087.126   -13256.698   -13256.698    328.04844    328.04844    67510.137    67510.137    238.58582    238.58582 
   24000   -13080.653   -13080.653   -13254.281   -13254.281    335.89471    335.89471    67565.406    67565.406   -88.737553   -88.737553 
Loop time of 31.1579 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.773 ns/day, 8.655 hours/ns, 32.095 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.671     | 30.671     | 30.671     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13365    | 0.13365    | 0.13365    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31194    | 0.31194    | 0.31194    |   0.0 |  1.00
Other   |            | 0.04148    |            |       |  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:  663302 ave 663302 max 663302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663302
Ave neighs/atom = 165.826
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 = 333.387057880287, Press = 0.322753494511212
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   -13080.653   -13080.653   -13254.281   -13254.281    335.89471    335.89471    67565.406    67565.406   -88.737553   -88.737553 
   25000   -13082.491   -13082.491    -13256.31    -13256.31    336.26524    336.26524    67499.634    67499.634    413.17934    413.17934 
Loop time of 31.2616 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.764 ns/day, 8.684 hours/ns, 31.988 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    | 30.733     | 30.733     | 30.733     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15363    | 0.15363    | 0.15363    |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35293    | 0.35293    | 0.35293    |   0.0 |  1.13
Other   |            | 0.02182    |            |       |  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:  662280 ave 662280 max 662280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662280
Ave neighs/atom = 165.57
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 = 333.367668975423, Press = -2.9477719727536
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   -13082.491   -13082.491    -13256.31    -13256.31    336.26524    336.26524    67499.634    67499.634    413.17934    413.17934 
   26000   -13090.192   -13090.192   -13260.007   -13260.007    328.51955    328.51955    67588.125    67588.125   -731.96163   -731.96163 
Loop time of 31.1173 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.777 ns/day, 8.644 hours/ns, 32.136 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    | 30.494     | 30.494     | 30.494     |   0.0 | 98.00
Neigh   | 0.03549    | 0.03549    | 0.03549    |   0.0 |  0.11
Comm    | 0.11462    | 0.11462    | 0.11462    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39156    | 0.39156    | 0.39156    |   0.0 |  1.26
Other   |            | 0.0817     |            |       |  0.26

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:  662386 ave 662386 max 662386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662386
Ave neighs/atom = 165.596
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 = 333.278743834546, Press = 1.97009124361799
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   -13090.192   -13090.192   -13260.007   -13260.007    328.51955    328.51955    67588.125    67588.125   -731.96163   -731.96163 
   27000   -13082.389   -13082.389   -13254.683   -13254.683    333.31418    333.31418    67520.469    67520.469    280.22524    280.22524 
Loop time of 30.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.860 ns/day, 8.393 hours/ns, 33.097 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.719     | 29.719     | 29.719     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093149   | 0.093149   | 0.093149   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36063    | 0.36063    | 0.36063    |   0.0 |  1.19
Other   |            | 0.04141    |            |       |  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:  662244 ave 662244 max 662244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662244
Ave neighs/atom = 165.561
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.206810015317, Press = -2.10496390632345
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 
   27000   -13082.389   -13082.389   -13254.683   -13254.683    333.31418    333.31418    67520.469    67520.469    280.22524    280.22524 
   28000   -13091.294   -13091.294   -13259.631   -13259.631    325.65972    325.65972      67552.5      67552.5   -381.99037   -381.99037 
Loop time of 28.4952 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.032 ns/day, 7.915 hours/ns, 35.094 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    | 28.067     | 28.067     | 28.067     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053682   | 0.053682   | 0.053682   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35251    | 0.35251    | 0.35251    |   0.0 |  1.24
Other   |            | 0.02166    |            |       |  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:  662570 ave 662570 max 662570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662570
Ave neighs/atom = 165.643
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
67530.8557892825

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0