# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.303000003099441*${_u_distance}
variable latticeconst_converted equal 3.303000003099441*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30300000309944
Lattice spacing in x,y,z = 3.303 3.303 3.303
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.03 33.03 33.03)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00030303 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_485325656366_000-files/b'library_AgTaO3.meam' Ag Ta O ./SM_485325656366_000-files/b'AgTaO3.meam' Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36035.0992284429    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0992284429/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0992284429/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0992284429/(1*1*${_u_distance})
variable      V0_metal equal 36035.0992284429/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36035.0992284429*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36035.0992284429 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16114.588   -16114.588       -16180       -16180       253.15       253.15    36035.099    36035.099    1938.8753    1938.8753 
    1000   -16050.123   -16050.123   -16119.499   -16119.499    268.49579    268.49579    36186.383    36186.383    3228.5056    3228.5056 
Loop time of 69.7406 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.239 ns/day, 19.372 hours/ns, 14.339 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.489     | 69.489     | 69.489     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065841   | 0.065841   | 0.065841   |   0.0 |  0.09
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.15376    | 0.15376    | 0.15376    |   0.0 |  0.22
Other   |            | 0.03196    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16050.123   -16050.123   -16119.499   -16119.499    268.49579    268.49579    36186.383    36186.383    3228.5056    3228.5056 
    2000    -16049.03    -16049.03   -16115.758   -16115.758    258.24551    258.24551    36264.797    36264.797   -298.60156   -298.60156 
Loop time of 67.3383 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.283 ns/day, 18.705 hours/ns, 14.850 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.04      | 67.04      | 67.04      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066529   | 0.066529   | 0.066529   |   0.0 |  0.10
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21964    | 0.21964    | 0.21964    |   0.0 |  0.33
Other   |            | 0.01186    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4300 ave 4300 max 4300 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132926 ave 132926 max 132926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  265852 ave 265852 max 265852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265852
Ave neighs/atom = 132.926
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) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -16049.03    -16049.03   -16115.758   -16115.758    258.24551    258.24551    36264.797    36264.797   -298.60156   -298.60156 
    3000   -16052.298   -16052.298   -16115.005   -16115.005     242.6818     242.6818    36252.284    36252.284    471.28321    471.28321 
Loop time of 65.151 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.326 ns/day, 18.097 hours/ns, 15.349 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.905     | 64.905     | 64.905     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036731   | 0.036731   | 0.036731   |   0.0 |  0.06
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.19787    | 0.19787    | 0.19787    |   0.0 |  0.30
Other   |            | 0.01178    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4286 ave 4286 max 4286 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132442 ave 132442 max 132442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264884 ave 264884 max 264884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264884
Ave neighs/atom = 132.442
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16052.298   -16052.298   -16115.005   -16115.005     242.6818     242.6818    36252.284    36252.284    471.28321    471.28321 
    4000   -16052.488   -16052.488   -16114.775   -16114.775    241.05728    241.05728    36279.003    36279.003   -966.89933   -966.89933 
Loop time of 74.2912 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.163 ns/day, 20.636 hours/ns, 13.461 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.964     | 73.964     | 73.964     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046608   | 0.046608   | 0.046608   |   0.0 |  0.06
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.22898    | 0.22898    | 0.22898    |   0.0 |  0.31
Other   |            | 0.05211    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4283 ave 4283 max 4283 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132392 ave 132392 max 132392 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264784 ave 264784 max 264784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264784
Ave neighs/atom = 132.392
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) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16052.488   -16052.488   -16114.775   -16114.775    241.05728    241.05728    36279.003    36279.003   -966.89933   -966.89933 
    5000   -16048.614   -16048.614   -16113.771   -16113.771    252.16654    252.16654    36270.978    36270.978   -243.63459   -243.63459 
Loop time of 81.9882 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.054 ns/day, 22.775 hours/ns, 12.197 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.583     | 81.583     | 81.583     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086366   | 0.086366   | 0.086366   |   0.0 |  0.11
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.28664    | 0.28664    | 0.28664    |   0.0 |  0.35
Other   |            | 0.03167    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4241 ave 4241 max 4241 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132262 ave 132262 max 132262 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264524 ave 264524 max 264524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264524
Ave neighs/atom = 132.262
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 = 257.366233274593, Press = 69.3027263493259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16048.614   -16048.614   -16113.771   -16113.771    252.16654    252.16654    36270.978    36270.978   -243.63459   -243.63459 
    6000   -16052.225   -16052.225   -16116.565   -16116.565    249.00179    249.00179    36238.356    36238.356    1173.3943    1173.3943 
Loop time of 86.0077 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.005 ns/day, 23.891 hours/ns, 11.627 timesteps/s
32.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.575     | 85.575     | 85.575     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11714    | 0.11714    | 0.11714    |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2794     | 0.2794     | 0.2794     |   0.0 |  0.32
Other   |            | 0.03662    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4286 ave 4286 max 4286 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132335 ave 132335 max 132335 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264670 ave 264670 max 264670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264670
Ave neighs/atom = 132.335
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.889548811675, Press = -33.4186583997534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16052.225   -16052.225   -16116.565   -16116.565    249.00179    249.00179    36238.356    36238.356    1173.3943    1173.3943 
    7000   -16048.944   -16048.944   -16115.511   -16115.511    257.62083    257.62083     36280.54     36280.54   -974.83983   -974.83983 
Loop time of 80.9873 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.067 ns/day, 22.496 hours/ns, 12.348 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    | 80.655     | 80.655     | 80.655     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090688   | 0.090688   | 0.090688   |   0.0 |  0.11
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22938    | 0.22938    | 0.22938    |   0.0 |  0.28
Other   |            | 0.01178    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4270 ave 4270 max 4270 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132677 ave 132677 max 132677 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  265354 ave 265354 max 265354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265354
Ave neighs/atom = 132.677
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.302033459411, Press = 1.13113812019495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16048.944   -16048.944   -16115.511   -16115.511    257.62083    257.62083     36280.54     36280.54   -974.83983   -974.83983 
    8000   -16050.698   -16050.698   -16115.439   -16115.439    250.55177    250.55177    36278.318    36278.318   -854.88661   -854.88661 
Loop time of 71.7634 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.204 ns/day, 19.934 hours/ns, 13.935 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.493     | 71.493     | 71.493     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11886    | 0.11886    | 0.11886    |   0.0 |  0.17
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14027    | 0.14027    | 0.14027    |   0.0 |  0.20
Other   |            | 0.01162    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4277 ave 4277 max 4277 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132361 ave 132361 max 132361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264722 ave 264722 max 264722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264722
Ave neighs/atom = 132.361
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.481611219679, Press = 7.82919586231359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16050.698   -16050.698   -16115.439   -16115.439    250.55177    250.55177    36278.318    36278.318   -854.88661   -854.88661 
    9000   -16052.073   -16052.073   -16116.463   -16116.463    249.19839    249.19839     36230.05     36230.05    1372.0557    1372.0557 
Loop time of 64.7946 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.333 ns/day, 17.999 hours/ns, 15.433 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.547     | 64.547     | 64.547     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085828   | 0.085828   | 0.085828   |   0.0 |  0.13
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15062    | 0.15062    | 0.15062    |   0.0 |  0.23
Other   |            | 0.01147    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4249 ave 4249 max 4249 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132351 ave 132351 max 132351 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264702 ave 264702 max 264702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264702
Ave neighs/atom = 132.351
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.356198492197, Press = 1.40263445939819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16052.073   -16052.073   -16116.463   -16116.463    249.19839    249.19839     36230.05     36230.05    1372.0557    1372.0557 
   10000   -16051.811   -16051.811     -16115.2     -16115.2    245.31991    245.31991    36266.094    36266.094   -107.64079   -107.64079 
Loop time of 75.0696 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.151 ns/day, 20.853 hours/ns, 13.321 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.753     | 74.753     | 74.753     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046432   | 0.046432   | 0.046432   |   0.0 |  0.06
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23842    | 0.23842    | 0.23842    |   0.0 |  0.32
Other   |            | 0.03178    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4308 ave 4308 max 4308 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132497 ave 132497 max 132497 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264994 ave 264994 max 264994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264994
Ave neighs/atom = 132.497
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.621518674422, Press = -7.68806349172599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16051.811   -16051.811     -16115.2     -16115.2    245.31991    245.31991    36266.094    36266.094   -107.64079   -107.64079 
   11000   -16049.733   -16049.733   -16114.737   -16114.737    251.57202    251.57202     36305.94     36305.94   -2138.1185   -2138.1185 
Loop time of 71.8813 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.202 ns/day, 19.967 hours/ns, 13.912 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.542     | 71.542     | 71.542     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097087   | 0.097087   | 0.097087   |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21105    | 0.21105    | 0.21105    |   0.0 |  0.29
Other   |            | 0.03148    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4256 ave 4256 max 4256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132414 ave 132414 max 132414 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264828 ave 264828 max 264828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264828
Ave neighs/atom = 132.414
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.549464560229, Press = -3.55446876382972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16049.733   -16049.733   -16114.737   -16114.737    251.57202    251.57202     36305.94     36305.94   -2138.1185   -2138.1185 
   12000   -16048.463   -16048.463   -16114.086   -16114.086    253.96626    253.96626    36275.671    36275.671   -586.11178   -586.11178 
Loop time of 71.3917 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.210 ns/day, 19.831 hours/ns, 14.007 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.03      | 71.03      | 71.03      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056105   | 0.056105   | 0.056105   |   0.0 |  0.08
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25362    | 0.25362    | 0.25362    |   0.0 |  0.36
Other   |            | 0.05186    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4254 ave 4254 max 4254 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132237 ave 132237 max 132237 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264474 ave 264474 max 264474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264474
Ave neighs/atom = 132.237
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.55602180719, Press = -3.13583834232919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16048.463   -16048.463   -16114.086   -16114.086    253.96626    253.96626    36275.671    36275.671   -586.11178   -586.11178 
   13000   -16051.757   -16051.757   -16115.826   -16115.826    247.95624    247.95624    36250.559    36250.559    554.75854    554.75854 
Loop time of 68.6308 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.259 ns/day, 19.064 hours/ns, 14.571 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    | 68.361     | 68.361     | 68.361     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06585    | 0.06585    | 0.06585    |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.19211    | 0.19211    | 0.19211    |   0.0 |  0.28
Other   |            | 0.01159    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4263 ave 4263 max 4263 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132247 ave 132247 max 132247 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264494 ave 264494 max 264494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264494
Ave neighs/atom = 132.247
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.712517759294, Press = -0.0692078863539059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16051.757   -16051.757   -16115.826   -16115.826    247.95624    247.95624    36250.559    36250.559    554.75854    554.75854 
   14000   -16046.845   -16046.845   -16113.477   -16113.477    257.87287    257.87287    36261.432    36261.432     370.6386     370.6386 
Loop time of 67.2138 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.285 ns/day, 18.670 hours/ns, 14.878 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.955     | 66.955     | 66.955     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045954   | 0.045954   | 0.045954   |   0.0 |  0.07
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.20121    | 0.20121    | 0.20121    |   0.0 |  0.30
Other   |            | 0.01175    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4264 ave 4264 max 4264 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132568 ave 132568 max 132568 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  265136 ave 265136 max 265136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265136
Ave neighs/atom = 132.568
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.838821935749, Press = -5.11076258514445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16046.845   -16046.845   -16113.477   -16113.477    257.87287    257.87287    36261.432    36261.432     370.6386     370.6386 
   15000   -16051.401   -16051.401   -16116.158   -16116.158    250.61734    250.61734    36303.547    36303.547   -2275.8428   -2275.8428 
Loop time of 68.2725 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.266 ns/day, 18.965 hours/ns, 14.647 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.822     | 67.822     | 67.822     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10625    | 0.10625    | 0.10625    |   0.0 |  0.16
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.33256    | 0.33256    | 0.33256    |   0.0 |  0.49
Other   |            | 0.01163    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4272 ave 4272 max 4272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132332 ave 132332 max 132332 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264664 ave 264664 max 264664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264664
Ave neighs/atom = 132.332
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.071170493789, Press = -3.09472969404985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16051.401   -16051.401   -16116.158   -16116.158    250.61734    250.61734    36303.547    36303.547   -2275.8428   -2275.8428 
   16000   -16049.298   -16049.298   -16115.877   -16115.877    257.66505    257.66505    36266.656    36266.656   -223.51862   -223.51862 
Loop time of 69.096 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.250 ns/day, 19.193 hours/ns, 14.473 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.796     | 68.796     | 68.796     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026078   | 0.026078   | 0.026078   |   0.0 |  0.04
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23167    | 0.23167    | 0.23167    |   0.0 |  0.34
Other   |            | 0.04171    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4267 ave 4267 max 4267 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132290 ave 132290 max 132290 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264580 ave 264580 max 264580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264580
Ave neighs/atom = 132.29
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.201157192581, Press = 1.53780391073791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16049.298   -16049.298   -16115.877   -16115.877    257.66505    257.66505    36266.656    36266.656   -223.51862   -223.51862 
   17000   -16049.213   -16049.213   -16114.946   -16114.946    254.39336    254.39336    36268.459    36268.459   -212.90383   -212.90383 
Loop time of 79.7983 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.083 ns/day, 22.166 hours/ns, 12.532 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.52      | 79.52      | 79.52      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066352   | 0.066352   | 0.066352   |   0.0 |  0.08
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.19824    | 0.19824    | 0.19824    |   0.0 |  0.25
Other   |            | 0.01339    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4303 ave 4303 max 4303 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132498 ave 132498 max 132498 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264996 ave 264996 max 264996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264996
Ave neighs/atom = 132.498
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.173921537578, Press = 0.280320846958007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16049.213   -16049.213   -16114.946   -16114.946    254.39336    254.39336    36268.459    36268.459   -212.90383   -212.90383 
   18000   -16049.333   -16049.333   -16115.963   -16115.963    257.86815    257.86815    36231.231    36231.231     1490.083     1490.083 
Loop time of 85.425 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.011 ns/day, 23.729 hours/ns, 11.706 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.097     | 85.097     | 85.097     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046235   | 0.046235   | 0.046235   |   0.0 |  0.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27036    | 0.27036    | 0.27036    |   0.0 |  0.32
Other   |            | 0.0116     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4234 ave 4234 max 4234 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132467 ave 132467 max 132467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264934 ave 264934 max 264934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264934
Ave neighs/atom = 132.467
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.159456964196, Press = -2.21360474343823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16049.333   -16049.333   -16115.963   -16115.963    257.86815    257.86815    36231.231    36231.231     1490.083     1490.083 
   19000   -16050.573   -16050.573   -16117.295   -16117.295    258.22058    258.22058    36242.279    36242.279    848.03307    848.03307 
Loop time of 81.4835 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.060 ns/day, 22.634 hours/ns, 12.272 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.116     | 81.116     | 81.116     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06638    | 0.06638    | 0.06638    |   0.0 |  0.08
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.28972    | 0.28972    | 0.28972    |   0.0 |  0.36
Other   |            | 0.0115     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4260 ave 4260 max 4260 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132662 ave 132662 max 132662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  265324 ave 265324 max 265324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265324
Ave neighs/atom = 132.662
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.360450879781, Press = 0.997553830565703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16050.573   -16050.573   -16117.295   -16117.295    258.22058    258.22058    36242.279    36242.279    848.03307    848.03307 
   20000   -16048.858   -16048.858   -16115.867   -16115.867    259.33393    259.33393    36264.095    36264.095   -93.414946   -93.414946 
Loop time of 74.9545 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.153 ns/day, 20.821 hours/ns, 13.341 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.627     | 74.627     | 74.627     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085978   | 0.085978   | 0.085978   |   0.0 |  0.11
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.21008    | 0.21008    | 0.21008    |   0.0 |  0.28
Other   |            | 0.03156    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4232 ave 4232 max 4232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132696 ave 132696 max 132696 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  265392 ave 265392 max 265392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265392
Ave neighs/atom = 132.696
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 = 253.321594692277, Press = -2.78311526029656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16048.858   -16048.858   -16115.867   -16115.867    259.33393    259.33393    36264.095    36264.095   -93.414946   -93.414946 
   21000    -16052.59    -16052.59   -16116.667   -16116.667    247.98623    247.98623    36298.133    36298.133   -2070.7813   -2070.7813 
Loop time of 69.6291 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.241 ns/day, 19.341 hours/ns, 14.362 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.21      | 69.21      | 69.21      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096157   | 0.096157   | 0.096157   |   0.0 |  0.14
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.29106    | 0.29106    | 0.29106    |   0.0 |  0.42
Other   |            | 0.03164    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4266 ave 4266 max 4266 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    132476 ave 132476 max 132476 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  264952 ave 264952 max 264952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264952
Ave neighs/atom = 132.476
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
36261.4996902506

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0