# 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 4.032082033157349*${_u_distance}
variable latticeconst_converted equal 4.032082033157349*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208203315735
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000333071 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_ErcolessiAdams_1994_Al__MO_123629422045_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 65552.3216944234    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3216944234/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3216944234/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3216944234/(1*1*${_u_distance})
variable      V0_metal equal 65552.3216944234/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3216944234*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3216944234 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 = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13288.467   -13288.467       -13440       -13440       293.15       293.15    65552.322    65552.322    2469.0533    2469.0533 
    1000   -13129.994   -13129.994    -13291.28    -13291.28    312.01759    312.01759    66417.974    66417.974    980.17784    980.17784 
Loop time of 32.1738 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.685 ns/day, 8.937 hours/ns, 31.081 timesteps/s
27.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.386     | 31.386     | 31.386     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12218    | 0.12218    | 0.12218    |   0.0 |  0.38
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.53308    | 0.53308    | 0.53308    |   0.0 |  1.66
Other   |            | 0.132      |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13129.994   -13129.994    -13291.28    -13291.28    312.01759    312.01759    66417.974    66417.974    980.17784    980.17784 
    2000   -13139.074   -13139.074   -13290.111   -13290.111    292.19222    292.19222    66469.187    66469.187    68.177847    68.177847 
Loop time of 35.4285 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.439 ns/day, 9.841 hours/ns, 28.226 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.406     | 34.406     | 34.406     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21293    | 0.21293    | 0.21293    |   0.0 |  0.60
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.69578    | 0.69578    | 0.69578    |   0.0 |  1.96
Other   |            | 0.1137     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428430 ave 428430 max 428430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428430
Ave neighs/atom = 107.108
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13139.074   -13139.074   -13290.111   -13290.111    292.19222    292.19222    66469.187    66469.187    68.177847    68.177847 
    3000   -13137.981   -13137.981   -13289.916   -13289.916    293.92762    293.92762    66488.403    66488.403   -290.31015   -290.31015 
Loop time of 34.1571 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.529 ns/day, 9.488 hours/ns, 29.276 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.449     | 33.449     | 33.449     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086319   | 0.086319   | 0.086319   |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.56163    | 0.56163    | 0.56163    |   0.0 |  1.64
Other   |            | 0.0604     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427236 ave 427236 max 427236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427236
Ave neighs/atom = 106.809
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13137.981   -13137.981   -13289.916   -13289.916    293.92762    293.92762    66488.403    66488.403   -290.31015   -290.31015 
    4000   -13134.777   -13134.777   -13286.546   -13286.546    293.60652    293.60652    66524.111    66524.111   -431.78878   -431.78878 
Loop time of 34.3917 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.512 ns/day, 9.553 hours/ns, 29.077 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.382     | 33.382     | 33.382     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1178     | 0.1178     | 0.1178     |   0.0 |  0.34
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.77935    | 0.77935    | 0.77935    |   0.0 |  2.27
Other   |            | 0.1124     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427162 ave 427162 max 427162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427162
Ave neighs/atom = 106.79
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13134.777   -13134.777   -13286.546   -13286.546    293.60652    293.60652    66524.111    66524.111   -431.78878   -431.78878 
    5000   -13140.458   -13140.458   -13290.041   -13290.041    289.37742    289.37742    66505.329    66505.329   -417.69545   -417.69545 
Loop time of 34.4291 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.510 ns/day, 9.564 hours/ns, 29.045 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.274     | 33.274     | 33.274     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21801    | 0.21801    | 0.21801    |   0.0 |  0.63
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.83994    | 0.83994    | 0.83994    |   0.0 |  2.44
Other   |            | 0.09744    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426698 ave 426698 max 426698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426698
Ave neighs/atom = 106.674
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 = 290.928065626632, Press = -408.420436934498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13140.458   -13140.458   -13290.041   -13290.041    289.37742    289.37742    66505.329    66505.329   -417.69545   -417.69545 
    6000   -13134.732   -13134.732   -13287.844   -13287.844    296.20517    296.20517    66592.685    66592.685   -1192.9917   -1192.9917 
Loop time of 34.0251 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.539 ns/day, 9.451 hours/ns, 29.390 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.256     | 33.256     | 33.256     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09897    | 0.09897    | 0.09897    |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.64994    | 0.64994    | 0.64994    |   0.0 |  1.91
Other   |            | 0.01978    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426638 ave 426638 max 426638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426638
Ave neighs/atom = 106.659
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 = 292.978145542625, Press = -46.7092878073811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13134.732   -13134.732   -13287.844   -13287.844    296.20517    296.20517    66592.685    66592.685   -1192.9917   -1192.9917 
    7000   -13139.984   -13139.984   -13289.117   -13289.117    288.50915    288.50915    66571.671    66571.671   -1024.6516   -1024.6516 
Loop time of 34.1489 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.530 ns/day, 9.486 hours/ns, 29.284 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.186     | 33.186     | 33.186     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10764    | 0.10764    | 0.10764    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.74489    | 0.74489    | 0.74489    |   0.0 |  2.18
Other   |            | 0.11       |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425378 ave 425378 max 425378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425378
Ave neighs/atom = 106.344
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 = 292.960230199692, Press = -15.43534423051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13139.984   -13139.984   -13289.117   -13289.117    288.50915    288.50915    66571.671    66571.671   -1024.6516   -1024.6516 
    8000   -13137.069   -13137.069    -13287.52    -13287.52    291.05844    291.05844    66555.038    66555.038   -743.08588   -743.08588 
Loop time of 34.0042 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.541 ns/day, 9.446 hours/ns, 29.408 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.006     | 33.006     | 33.006     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18939    | 0.18939    | 0.18939    |   0.0 |  0.56
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.65907    | 0.65907    | 0.65907    |   0.0 |  1.94
Other   |            | 0.1499     |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425308 ave 425308 max 425308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425308
Ave neighs/atom = 106.327
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 = 292.920579761461, Press = -4.40808806787805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13137.069   -13137.069    -13287.52    -13287.52    291.05844    291.05844    66555.038    66555.038   -743.08588   -743.08588 
    9000   -13143.094   -13143.094   -13292.812   -13292.812    289.63832    289.63832    66500.063    66500.063   -470.51887   -470.51887 
Loop time of 33.7351 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.561 ns/day, 9.371 hours/ns, 29.643 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.669     | 32.669     | 32.669     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15927    | 0.15927    | 0.15927    |   0.0 |  0.47
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.79714    | 0.79714    | 0.79714    |   0.0 |  2.36
Other   |            | 0.1099     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425834 ave 425834 max 425834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425834
Ave neighs/atom = 106.459
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 = 292.542245647905, Press = -2.25979813108379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13143.094   -13143.094   -13292.812   -13292.812    289.63832    289.63832    66500.063    66500.063   -470.51887   -470.51887 
   10000   -13138.636   -13138.636   -13291.193   -13291.193    295.13216    295.13216    66478.821    66478.821    58.518884    58.518884 
Loop time of 32.9598 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.621 ns/day, 9.155 hours/ns, 30.340 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.141     | 32.141     | 32.141     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18887    | 0.18887    | 0.18887    |   0.0 |  0.57
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.61043    | 0.61043    | 0.61043    |   0.0 |  1.85
Other   |            | 0.01953    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426466 ave 426466 max 426466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426466
Ave neighs/atom = 106.617
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 = 292.715086186485, Press = -4.56550610784585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13138.636   -13138.636   -13291.193   -13291.193    295.13216    295.13216    66478.821    66478.821    58.518884    58.518884 
   11000   -13139.158   -13139.158   -13289.772   -13289.772    291.37314    291.37314    66467.822    66467.822    79.734941    79.734941 
Loop time of 33.3952 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.587 ns/day, 9.276 hours/ns, 29.944 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.369     | 32.369     | 32.369     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2193     | 0.2193     | 0.2193     |   0.0 |  0.66
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.72732    | 0.72732    | 0.72732    |   0.0 |  2.18
Other   |            | 0.07967    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427128 ave 427128 max 427128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427128
Ave neighs/atom = 106.782
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 = 292.819895026062, Press = -2.9029541357649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13139.158   -13139.158   -13289.772   -13289.772    291.37314    291.37314    66467.822    66467.822    79.734941    79.734941 
   12000   -13132.446   -13132.446   -13286.583   -13286.583    298.18781    298.18781    66443.655    66443.655    631.19198    631.19198 
Loop time of 33.1647 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.605 ns/day, 9.212 hours/ns, 30.153 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.397     | 32.397     | 32.397     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099562   | 0.099562   | 0.099562   |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.64771    | 0.64771    | 0.64771    |   0.0 |  1.95
Other   |            | 0.02004    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427512 ave 427512 max 427512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427512
Ave neighs/atom = 106.878
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 = 293.123126190025, Press = -2.75832199001235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13132.446   -13132.446   -13286.583   -13286.583    298.18781    298.18781    66443.655    66443.655    631.19198    631.19198 
   13000   -13138.347   -13138.347   -13291.353   -13291.353    295.99971    295.99971    66348.003    66348.003    1494.6442    1494.6442 
Loop time of 33.3615 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.590 ns/day, 9.267 hours/ns, 29.975 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.421     | 32.421     | 32.421     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30971    | 0.30971    | 0.30971    |   0.0 |  0.93
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55066    | 0.55066    | 0.55066    |   0.0 |  1.65
Other   |            | 0.07972    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428048 ave 428048 max 428048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428048
Ave neighs/atom = 107.012
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 = 293.281581050928, Press = -4.98398461996628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13138.347   -13138.347   -13291.353   -13291.353    295.99971    295.99971    66348.003    66348.003    1494.6442    1494.6442 
   14000   -13130.564   -13130.564    -13285.79    -13285.79    300.29426    300.29426    66448.202    66448.202    605.30314    605.30314 
Loop time of 31.8378 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.714 ns/day, 8.844 hours/ns, 31.409 timesteps/s
26.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.175     | 31.175     | 31.175     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23057    | 0.23057    | 0.23057    |   0.0 |  0.72
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38817    | 0.38817    | 0.38817    |   0.0 |  1.22
Other   |            | 0.04377    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429892 ave 429892 max 429892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429892
Ave neighs/atom = 107.473
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 = 293.417620543925, Press = -5.62894170636454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13130.564   -13130.564    -13285.79    -13285.79    300.29426    300.29426    66448.202    66448.202    605.30314    605.30314 
   15000   -13135.651   -13135.651   -13289.682   -13289.682     297.9846     297.9846    66482.805    66482.805   -39.564202   -39.564202 
Loop time of 33.0261 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.616 ns/day, 9.174 hours/ns, 30.279 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.36      | 32.36      | 32.36      |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099168   | 0.099168   | 0.099168   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45686    | 0.45686    | 0.45686    |   0.0 |  1.38
Other   |            | 0.1099     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428212 ave 428212 max 428212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428212
Ave neighs/atom = 107.053
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 = 293.355334721373, Press = -3.56834395863395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13135.651   -13135.651   -13289.682   -13289.682     297.9846     297.9846    66482.805    66482.805   -39.564202   -39.564202 
   16000   -13139.362   -13139.362   -13289.309   -13289.309    290.08412    290.08412    66469.436    66469.436     211.5793     211.5793 
Loop time of 33.8665 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.551 ns/day, 9.407 hours/ns, 29.528 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.033     | 33.033     | 33.033     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15911    | 0.15911    | 0.15911    |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.59427    | 0.59427    | 0.59427    |   0.0 |  1.75
Other   |            | 0.07981    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427276 ave 427276 max 427276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427276
Ave neighs/atom = 106.819
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 = 293.249963816833, Press = -3.12449779605968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13139.362   -13139.362   -13289.309   -13289.309    290.08412    290.08412    66469.436    66469.436     211.5793     211.5793 
   17000   -13138.307   -13138.307   -13288.966   -13288.966    291.46113    291.46113    66478.036    66478.036   -51.028387   -51.028387 
Loop time of 33.9944 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.542 ns/day, 9.443 hours/ns, 29.417 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.042     | 33.042     | 33.042     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27913    | 0.27913    | 0.27913    |   0.0 |  0.82
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.6235     | 0.6235     | 0.6235     |   0.0 |  1.83
Other   |            | 0.04999    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427478 ave 427478 max 427478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427478
Ave neighs/atom = 106.87
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 = 293.081770358428, Press = -3.28582724593762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13138.307   -13138.307   -13288.966   -13288.966    291.46113    291.46113    66478.036    66478.036   -51.028387   -51.028387 
   18000   -13136.566   -13136.566   -13289.135   -13289.135    295.15378    295.15378    66484.825    66484.825   -22.157553   -22.157553 
Loop time of 33.4277 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.585 ns/day, 9.285 hours/ns, 29.915 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.705     | 32.705     | 32.705     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12927    | 0.12927    | 0.12927    |   0.0 |  0.39
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.54375    | 0.54375    | 0.54375    |   0.0 |  1.63
Other   |            | 0.04984    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427348 ave 427348 max 427348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427348
Ave neighs/atom = 106.837
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 = 293.120055605124, Press = -2.81407325827304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13136.566   -13136.566   -13289.135   -13289.135    295.15378    295.15378    66484.825    66484.825   -22.157553   -22.157553 
   19000     -13131.7     -13131.7   -13285.403   -13285.403    297.34916    297.34916    66529.343    66529.343    -284.1067    -284.1067 
Loop time of 32.4414 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.663 ns/day, 9.011 hours/ns, 30.825 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.844     | 31.844     | 31.844     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15946    | 0.15946    | 0.15946    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36794    | 0.36794    | 0.36794    |   0.0 |  1.13
Other   |            | 0.07014    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427082 ave 427082 max 427082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427082
Ave neighs/atom = 106.77
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 = 293.154566840865, Press = -2.71562131494721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000     -13131.7     -13131.7   -13285.403   -13285.403    297.34916    297.34916    66529.343    66529.343    -284.1067    -284.1067 
   20000    -13138.43    -13138.43   -13288.759   -13288.759    290.82311    290.82311    66547.563    66547.563   -754.83064   -754.83064 
Loop time of 32.3493 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.671 ns/day, 8.986 hours/ns, 30.913 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.072     | 31.072     | 31.072     |   0.0 | 96.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16936    | 0.16936    | 0.16936    |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.89827    | 0.89827    | 0.89827    |   0.0 |  2.78
Other   |            | 0.21       |            |       |  0.65

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426348 ave 426348 max 426348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426348
Ave neighs/atom = 106.587
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 = 293.280108337973, Press = -4.07131229266782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13138.43    -13138.43   -13288.759   -13288.759    290.82311    290.82311    66547.563    66547.563   -754.83064   -754.83064 
   21000   -13135.155   -13135.155   -13287.635   -13287.635    294.98311    294.98311    66574.644    66574.644   -1049.0019   -1049.0019 
Loop time of 32.155 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.687 ns/day, 8.932 hours/ns, 31.099 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.228     | 31.228     | 31.228     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13929    | 0.13929    | 0.13929    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.67777    | 0.67777    | 0.67777    |   0.0 |  2.11
Other   |            | 0.1096     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425852 ave 425852 max 425852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425852
Ave neighs/atom = 106.463
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 = 293.345812843704, Press = -3.79730723080488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13135.155   -13135.155   -13287.635   -13287.635    294.98311    294.98311    66574.644    66574.644   -1049.0019   -1049.0019 
   22000   -13139.378   -13139.378    -13291.49    -13291.49    294.27157    294.27157    66560.134    66560.134   -1030.1953   -1030.1953 
Loop time of 28.9891 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.980 ns/day, 8.053 hours/ns, 34.496 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.083     | 28.083     | 28.083     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21921    | 0.21921    | 0.21921    |   0.0 |  0.76
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.61736    | 0.61736    | 0.61736    |   0.0 |  2.13
Other   |            | 0.06983    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425360 ave 425360 max 425360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425360
Ave neighs/atom = 106.34
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 = 293.374145613515, Press = -1.86921707883073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13139.378   -13139.378    -13291.49    -13291.49    294.27157    294.27157    66560.134    66560.134   -1030.1953   -1030.1953 
   23000   -13140.474   -13140.474    -13290.54    -13290.54    290.31387    290.31387    66517.984    66517.984   -640.27425   -640.27425 
Loop time of 26.7965 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.224 ns/day, 7.443 hours/ns, 37.318 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.078     | 26.078     | 26.078     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078969   | 0.078969   | 0.078969   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.56484    | 0.56484    | 0.56484    |   0.0 |  2.11
Other   |            | 0.07421    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425714 ave 425714 max 425714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425714
Ave neighs/atom = 106.428
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 = 293.323115452531, Press = -1.31626656169153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13140.474   -13140.474    -13290.54    -13290.54    290.31387    290.31387    66517.984    66517.984   -640.27425   -640.27425 
   24000   -13134.624   -13134.624   -13286.637   -13286.637    294.07973    294.07973    66511.215    66511.215   -160.15195   -160.15195 
Loop time of 24.3401 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.550 ns/day, 6.761 hours/ns, 41.084 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.645     | 23.645     | 23.645     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095688   | 0.095688   | 0.095688   |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4891     | 0.4891     | 0.4891     |   0.0 |  2.01
Other   |            | 0.11       |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426854 ave 426854 max 426854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426854
Ave neighs/atom = 106.713
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 = 293.277856198558, Press = -0.595592874768777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13134.624   -13134.624   -13286.637   -13286.637    294.07973    294.07973    66511.215    66511.215   -160.15195   -160.15195 
   25000   -13137.911   -13137.911   -13288.632   -13288.632     291.5808     291.5808    66486.751    66486.751   -95.176009   -95.176009 
Loop time of 24.2093 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.569 ns/day, 6.725 hours/ns, 41.307 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.612     | 23.612     | 23.612     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11937    | 0.11937    | 0.11937    |   0.0 |  0.49
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43762    | 0.43762    | 0.43762    |   0.0 |  1.81
Other   |            | 0.03986    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426252 ave 426252 max 426252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426252
Ave neighs/atom = 106.563
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 = 293.32374969939, Press = -0.302073631640468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13137.911   -13137.911   -13288.632   -13288.632     291.5808     291.5808    66486.751    66486.751   -95.176009   -95.176009 
   26000   -13141.513   -13141.513   -13291.948   -13291.948    291.02673    291.02673    66475.789    66475.789   -85.623504   -85.623504 
Loop time of 24.226 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.566 ns/day, 6.729 hours/ns, 41.278 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    | 23.61      | 23.61      | 23.61      |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11934    | 0.11934    | 0.11934    |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45665    | 0.45665    | 0.45665    |   0.0 |  1.88
Other   |            | 0.03976    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426798 ave 426798 max 426798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426798
Ave neighs/atom = 106.7
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 = 293.35052556381, Press = -0.90307301263206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13141.513   -13141.513   -13291.948   -13291.948    291.02673    291.02673    66475.789    66475.789   -85.623504   -85.623504 
   27000   -13134.902   -13134.902   -13288.232   -13288.232    296.62759    296.62759    66465.202    66465.202    274.02156    274.02156 
Loop time of 23.1392 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.734 ns/day, 6.428 hours/ns, 43.217 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.507     | 22.507     | 22.507     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12636    | 0.12636    | 0.12636    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40619    | 0.40619    | 0.40619    |   0.0 |  1.76
Other   |            | 0.09965    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427400 ave 427400 max 427400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427400
Ave neighs/atom = 106.85
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
66484.3393943587

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0