# 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 6.070152866840363*${_u_distance}
variable latticeconst_converted equal 6.070152866840363*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.07015286684036
Lattice spacing in x,y,z = 6.07015 6.07015 6.07015
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000469208 secs

variable mass_converted equal 87.62*${_u_mass}
variable mass_converted equal 87.62*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Sr
mass          1 ${mass_converted}
mass          1 87.62

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 223665.440515879    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*1*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 223665.440515879*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 223665.440515879 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 20.5961
  ghost atom cutoff = 20.5961
  binsize = 10.298, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5961
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6760.5459   -6760.5459   -6922.4167   -6922.4167       313.15       313.15    223665.44    223665.44    773.01722    773.01722 
    1000   -6578.9647   -6578.9647   -6741.8263   -6741.8263    315.06699    315.06699    229434.02    229434.02   -150.21062   -150.21062 
Loop time of 129.449 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.667 ns/day, 35.958 hours/ns, 7.725 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.84     | 127.84     | 127.84     |   0.0 | 98.76
Neigh   | 1.0581     | 1.0581     | 1.0581     |   0.0 |  0.82
Comm    | 0.24084    | 0.24084    | 0.24084    |   0.0 |  0.19
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.24569    | 0.24569    | 0.24569    |   0.0 |  0.19
Other   |            | 0.06377    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54394e+06 ave 2.54394e+06 max 2.54394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2543940
Ave neighs/atom = 635.985
Neighbor list builds = 7
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6578.9647   -6578.9647   -6741.8263   -6741.8263    315.06699    315.06699    229434.02    229434.02   -150.21062   -150.21062 
    2000   -6587.2123   -6587.2123   -6752.5511   -6752.5511    319.85912    319.85912    229010.26    229010.26   -54.484569   -54.484569 
Loop time of 143.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.603 ns/day, 39.771 hours/ns, 6.984 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    | 141.26     | 141.26     | 141.26     |   0.0 | 98.66
Neigh   | 1.1719     | 1.1719     | 1.1719     |   0.0 |  0.82
Comm    | 0.32694    | 0.32694    | 0.32694    |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37472    | 0.37472    | 0.37472    |   0.0 |  0.26
Other   |            | 0.04333    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54386e+06 ave 2.54386e+06 max 2.54386e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2543862
Ave neighs/atom = 635.966
Neighbor list builds = 6
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6587.2123   -6587.2123   -6752.5511   -6752.5511    319.85912    319.85912    229010.26    229010.26   -54.484569   -54.484569 
    3000   -6595.1343   -6595.1343   -6761.1106   -6761.1106    321.09249    321.09249    228723.52    228723.52    9.4709738    9.4709738 
Loop time of 142.979 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.716 hours/ns, 6.994 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    | 141.4      | 141.4      | 141.4      |   0.0 | 98.90
Neigh   | 0.91961    | 0.91961    | 0.91961    |   0.0 |  0.64
Comm    | 0.27663    | 0.27663    | 0.27663    |   0.0 |  0.19
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.31482    | 0.31482    | 0.31482    |   0.0 |  0.22
Other   |            | 0.06371    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54784e+06 ave 2.54784e+06 max 2.54784e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2547836
Ave neighs/atom = 636.959
Neighbor list builds = 6
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6595.1343   -6595.1343   -6761.1106   -6761.1106    321.09249    321.09249    228723.52    228723.52    9.4709738    9.4709738 
    4000   -6602.3479   -6602.3479   -6758.2924   -6758.2924    301.68526    301.68526    228643.97    228643.97    26.877917    26.877917 
Loop time of 136.139 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.635 ns/day, 37.816 hours/ns, 7.345 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.38     | 134.38     | 134.38     |   0.0 | 98.70
Neigh   | 1.1572     | 1.1572     | 1.1572     |   0.0 |  0.85
Comm    | 0.27691    | 0.27691    | 0.27691    |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.30486    | 0.30486    | 0.30486    |   0.0 |  0.22
Other   |            | 0.02403    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54938e+06 ave 2.54938e+06 max 2.54938e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549376
Ave neighs/atom = 637.344
Neighbor list builds = 6
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6602.3479   -6602.3479   -6758.2924   -6758.2924    301.68526    301.68526    228643.97    228643.97    26.877917    26.877917 
    5000   -6588.5067   -6588.5067   -6751.3533   -6751.3533     315.0379     315.0379    228925.52    228925.52    1.5272553    1.5272553 
Loop time of 132.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.650 ns/day, 36.919 hours/ns, 7.524 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.52     | 131.52     | 131.52     |   0.0 | 98.95
Neigh   | 0.88408    | 0.88408    | 0.88408    |   0.0 |  0.67
Comm    | 0.16634    | 0.16634    | 0.16634    |   0.0 |  0.13
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.29666    | 0.29666    | 0.29666    |   0.0 |  0.22
Other   |            | 0.04372    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54442e+06 ave 2.54442e+06 max 2.54442e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544420
Ave neighs/atom = 636.105
Neighbor list builds = 6
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 = 319.510429450118, Press = -58.1094905044882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6588.5067   -6588.5067   -6751.3533   -6751.3533     315.0379     315.0379    228925.52    228925.52    1.5272553    1.5272553 
    6000   -6599.0242   -6599.0242    -6755.532    -6755.532      302.775      302.775    228584.07    228584.07    87.542062    87.542062 
Loop time of 152.016 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.227 hours/ns, 6.578 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.37     | 150.37     | 150.37     |   0.0 | 98.91
Neigh   | 1.0397     | 1.0397     | 1.0397     |   0.0 |  0.68
Comm    | 0.18651    | 0.18651    | 0.18651    |   0.0 |  0.12
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.40034    | 0.40034    | 0.40034    |   0.0 |  0.26
Other   |            | 0.02343    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55041e+06 ave 2.55041e+06 max 2.55041e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550408
Ave neighs/atom = 637.602
Neighbor list builds = 6
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 = 312.846327946187, Press = 4.3962375651411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6599.0242   -6599.0242    -6755.532    -6755.532      302.775      302.775    228584.07    228584.07    87.542062    87.542062 
    7000   -6585.3291   -6585.3291   -6754.4267   -6754.4267    327.13084    327.13084    229426.32    229426.32   -257.58873   -257.58873 
Loop time of 149.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.627 hours/ns, 6.673 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.86     | 147.86     | 147.86     |   0.0 | 98.67
Neigh   | 1.3094     | 1.3094     | 1.3094     |   0.0 |  0.87
Comm    | 0.27263    | 0.27263    | 0.27263    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39059    | 0.39059    | 0.39059    |   0.0 |  0.26
Other   |            | 0.02391    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54184e+06 ave 2.54184e+06 max 2.54184e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2541836
Ave neighs/atom = 635.459
Neighbor list builds = 6
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 = 313.248576032212, Press = -4.34493643609878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6585.3291   -6585.3291   -6754.4267   -6754.4267    327.13084    327.13084    229426.32    229426.32   -257.58873   -257.58873 
    8000   -6594.7949   -6594.7949   -6756.1651   -6756.1651    312.18158    312.18158    228144.72    228144.72    322.35509    322.35509 
Loop time of 151.079 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.966 hours/ns, 6.619 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    | 149.2      | 149.2      | 149.2      |   0.0 | 98.76
Neigh   | 1.363      | 1.363      | 1.363      |   0.0 |  0.90
Comm    | 0.207      | 0.207      | 0.207      |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23715    | 0.23715    | 0.23715    |   0.0 |  0.16
Other   |            | 0.07339    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55111e+06 ave 2.55111e+06 max 2.55111e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551110
Ave neighs/atom = 637.778
Neighbor list builds = 7
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 = 313.396146661253, Press = -0.448688549064489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6594.7949   -6594.7949   -6756.1651   -6756.1651    312.18158    312.18158    228144.72    228144.72    322.35509    322.35509 
    9000   -6590.7033   -6590.7033   -6752.0871   -6752.0871    312.20809    312.20809       229223       229223    -170.9185    -170.9185 
Loop time of 152.745 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.566 ns/day, 42.429 hours/ns, 6.547 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    | 150.79     | 150.79     | 150.79     |   0.0 | 98.72
Neigh   | 1.3073     | 1.3073     | 1.3073     |   0.0 |  0.86
Comm    | 0.22692    | 0.22692    | 0.22692    |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36059    | 0.36059    | 0.36059    |   0.0 |  0.24
Other   |            | 0.06362    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55214e+06 ave 2.55214e+06 max 2.55214e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552136
Ave neighs/atom = 638.034
Neighbor list builds = 6
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 = 313.429008491324, Press = 1.36507516150892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6590.7033   -6590.7033   -6752.0871   -6752.0871    312.20809    312.20809       229223       229223    -170.9185    -170.9185 
   10000   -6592.4197   -6592.4197   -6754.6772   -6754.6772    313.89816    313.89816    228764.34    228764.34    31.200981    31.200981 
Loop time of 140.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.061 hours/ns, 7.111 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.82     | 138.82     | 138.82     |   0.0 | 98.72
Neigh   | 1.0812     | 1.0812     | 1.0812     |   0.0 |  0.77
Comm    | 0.28636    | 0.28636    | 0.28636    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3712     | 0.3712     | 0.3712     |   0.0 |  0.26
Other   |            | 0.06371    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54405e+06 ave 2.54405e+06 max 2.54405e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544046
Ave neighs/atom = 636.011
Neighbor list builds = 6
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 = 313.298022055825, Press = -1.475301155186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6592.4197   -6592.4197   -6754.6772   -6754.6772    313.89816    313.89816    228764.34    228764.34    31.200981    31.200981 
   11000   -6590.7342   -6590.7342   -6754.3779   -6754.3779    316.57989    316.57989    228771.55    228771.55    42.469763    42.469763 
Loop time of 145.978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.592 ns/day, 40.550 hours/ns, 6.850 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.17     | 144.17     | 144.17     |   0.0 | 98.76
Neigh   | 1.1567     | 1.1567     | 1.1567     |   0.0 |  0.79
Comm    | 0.20449    | 0.20449    | 0.20449    |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3415     | 0.3415     | 0.3415     |   0.0 |  0.23
Other   |            | 0.1037     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54778e+06 ave 2.54778e+06 max 2.54778e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2547780
Ave neighs/atom = 636.945
Neighbor list builds = 6
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 = 313.445881534108, Press = 0.5364569985275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6590.7342   -6590.7342   -6754.3779   -6754.3779    316.57989    316.57989    228771.55    228771.55    42.469763    42.469763 
   12000   -6584.8944   -6584.8944   -6751.0408   -6751.0408    321.42145    321.42145    229158.16    229158.16   -105.05891   -105.05891 
Loop time of 155.606 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.555 ns/day, 43.224 hours/ns, 6.426 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.81     | 153.81     | 153.81     |   0.0 | 98.85
Neigh   | 1.1742     | 1.1742     | 1.1742     |   0.0 |  0.75
Comm    | 0.19542    | 0.19542    | 0.19542    |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34259    | 0.34259    | 0.34259    |   0.0 |  0.22
Other   |            | 0.08441    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54435e+06 ave 2.54435e+06 max 2.54435e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544348
Ave neighs/atom = 636.087
Neighbor list builds = 6
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 = 313.433377117983, Press = -0.587688647858885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6584.8944   -6584.8944   -6751.0408   -6751.0408    321.42145    321.42145    229158.16    229158.16   -105.05891   -105.05891 
   13000   -6592.7259   -6592.7259   -6756.9439   -6756.9439    317.69089    317.69089    228197.02    228197.02    302.36555    302.36555 
Loop time of 150.288 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.575 ns/day, 41.747 hours/ns, 6.654 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.53     | 148.53     | 148.53     |   0.0 | 98.83
Neigh   | 1.1265     | 1.1265     | 1.1265     |   0.0 |  0.75
Comm    | 0.21773    | 0.21773    | 0.21773    |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39162    | 0.39162    | 0.39162    |   0.0 |  0.26
Other   |            | 0.02361    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54185e+06 ave 2.54185e+06 max 2.54185e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2541848
Ave neighs/atom = 635.462
Neighbor list builds = 6
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 = 313.609812156583, Press = -0.44026919537808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6592.7259   -6592.7259   -6756.9439   -6756.9439    317.69089    317.69089    228197.02    228197.02    302.36555    302.36555 
   14000   -6590.1598   -6590.1598   -6754.0558   -6754.0558    317.06789    317.06789    229167.79    229167.79   -160.44531   -160.44531 
Loop time of 146.046 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.592 ns/day, 40.568 hours/ns, 6.847 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.3      | 144.3      | 144.3      |   0.0 | 98.80
Neigh   | 1.1656     | 1.1656     | 1.1656     |   0.0 |  0.80
Comm    | 0.1675     | 0.1675     | 0.1675     |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31254    | 0.31254    | 0.31254    |   0.0 |  0.21
Other   |            | 0.1037     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55009e+06 ave 2.55009e+06 max 2.55009e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550092
Ave neighs/atom = 637.523
Neighbor list builds = 6
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 = 313.498809681581, Press = 1.4574496239821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6590.1598   -6590.1598   -6754.0558   -6754.0558    317.06789    317.06789    229167.79    229167.79   -160.44531   -160.44531 
   15000   -6594.3465   -6594.3465   -6753.4454   -6753.4454    307.78759    307.78759    228837.64    228837.64   -12.360861   -12.360861 
Loop time of 146.532 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.590 ns/day, 40.703 hours/ns, 6.824 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.5      | 144.5      | 144.5      |   0.0 | 98.61
Neigh   | 1.2892     | 1.2892     | 1.2892     |   0.0 |  0.88
Comm    | 0.26758    | 0.26758    | 0.26758    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45307    | 0.45307    | 0.45307    |   0.0 |  0.31
Other   |            | 0.02365    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54538e+06 ave 2.54538e+06 max 2.54538e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2545382
Ave neighs/atom = 636.346
Neighbor list builds = 6
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 = 313.551355212636, Press = -0.745802145908602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6594.3465   -6594.3465   -6753.4454   -6753.4454    307.78759    307.78759    228837.64    228837.64   -12.360861   -12.360861 
   16000   -6593.1273   -6593.1273   -6753.7634   -6753.7634    310.76126    310.76126    228564.03    228564.03    131.92331    131.92331 
Loop time of 144.321 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.599 ns/day, 40.089 hours/ns, 6.929 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.66     | 142.66     | 142.66     |   0.0 | 98.85
Neigh   | 1.1538     | 1.1538     | 1.1538     |   0.0 |  0.80
Comm    | 0.168      | 0.168      | 0.168      |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26079    | 0.26079    | 0.26079    |   0.0 |  0.18
Other   |            | 0.07317    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54916e+06 ave 2.54916e+06 max 2.54916e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549164
Ave neighs/atom = 637.291
Neighbor list builds = 6
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 = 313.372718909854, Press = 0.388058267868877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6593.1273   -6593.1273   -6753.7634   -6753.7634    310.76126    310.76126    228564.03    228564.03    131.92331    131.92331 
   17000   -6594.8888   -6594.8888   -6755.2289   -6755.2289    310.18877    310.18877    229104.59    229104.59    -153.3608    -153.3608 
Loop time of 138.318 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.625 ns/day, 38.422 hours/ns, 7.230 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.65     | 136.65     | 136.65     |   0.0 | 98.79
Neigh   | 1.114      | 1.114      | 1.114      |   0.0 |  0.81
Comm    | 0.16838    | 0.16838    | 0.16838    |   0.0 |  0.12
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.32245    | 0.32245    | 0.32245    |   0.0 |  0.23
Other   |            | 0.06362    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54477e+06 ave 2.54477e+06 max 2.54477e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544774
Ave neighs/atom = 636.193
Neighbor list builds = 7
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 = 313.366901571688, Press = -0.0699735199824302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -6594.8888   -6594.8888   -6755.2289   -6755.2289    310.18877    310.18877    229104.59    229104.59    -153.3608    -153.3608 
   18000   -6593.1291   -6593.1291   -6753.6384   -6753.6384    310.51621    310.51621    228621.36    228621.36    105.79677    105.79677 
Loop time of 138.69 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.623 ns/day, 38.525 hours/ns, 7.210 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.8      | 136.8      | 136.8      |   0.0 | 98.64
Neigh   | 1.1143     | 1.1143     | 1.1143     |   0.0 |  0.80
Comm    | 0.30736    | 0.30736    | 0.30736    |   0.0 |  0.22
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.40212    | 0.40212    | 0.40212    |   0.0 |  0.29
Other   |            | 0.06369    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54485e+06 ave 2.54485e+06 max 2.54485e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544846
Ave neighs/atom = 636.212
Neighbor list builds = 6
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 = 313.355363753475, Press = -0.275713113857419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6593.1291   -6593.1291   -6753.6384   -6753.6384    310.51621    310.51621    228621.36    228621.36    105.79677    105.79677 
   19000   -6591.1612   -6591.1612   -6752.8398   -6752.8398    312.77826    312.77826    228794.86    228794.86    31.057315    31.057315 
Loop time of 154.984 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.557 ns/day, 43.051 hours/ns, 6.452 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.24     | 153.24     | 153.24     |   0.0 | 98.87
Neigh   | 1.0102     | 1.0102     | 1.0102     |   0.0 |  0.65
Comm    | 0.30313    | 0.30313    | 0.30313    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36036    | 0.36036    | 0.36036    |   0.0 |  0.23
Other   |            | 0.0741     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54691e+06 ave 2.54691e+06 max 2.54691e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546906
Ave neighs/atom = 636.726
Neighbor list builds = 6
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 = 313.37486365267, Press = 0.0865193066879047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -6591.1612   -6591.1612   -6752.8398   -6752.8398    312.77826    312.77826    228794.86    228794.86    31.057315    31.057315 
   20000   -6599.2708   -6599.2708   -6755.6337   -6755.6337    302.49475    302.49475    228707.25    228707.25    21.439381    21.439381 
Loop time of 150.024 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.576 ns/day, 41.673 hours/ns, 6.666 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    | 148.23     | 148.23     | 148.23     |   0.0 | 98.80
Neigh   | 1.1728     | 1.1728     | 1.1728     |   0.0 |  0.78
Comm    | 0.14767    | 0.14767    | 0.14767    |   0.0 |  0.10
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43142    | 0.43142    | 0.43142    |   0.0 |  0.29
Other   |            | 0.04352    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5464e+06 ave 2.5464e+06 max 2.5464e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546402
Ave neighs/atom = 636.601
Neighbor list builds = 6
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 = 313.379588186069, Press = -0.292563415882464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -6599.2708   -6599.2708   -6755.6337   -6755.6337    302.49475    302.49475    228707.25    228707.25    21.439381    21.439381 
   21000    -6591.411    -6591.411   -6752.8202   -6752.8202    312.25704    312.25704    228799.46    228799.46    37.267075    37.267075 
Loop time of 150.38 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.575 ns/day, 41.772 hours/ns, 6.650 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.62     | 148.62     | 148.62     |   0.0 | 98.83
Neigh   | 1.0805     | 1.0805     | 1.0805     |   0.0 |  0.72
Comm    | 0.1586     | 0.1586     | 0.1586     |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45444    | 0.45444    | 0.45444    |   0.0 |  0.30
Other   |            | 0.06369    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54852e+06 ave 2.54852e+06 max 2.54852e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2548516
Ave neighs/atom = 637.129
Neighbor list builds = 6
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 = 313.282342213828, Press = 0.266084140818978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -6591.411    -6591.411   -6752.8202   -6752.8202    312.25704    312.25704    228799.46    228799.46    37.267075    37.267075 
   22000   -6595.9942   -6595.9942   -6756.6228   -6756.6228    310.74684    310.74684    229237.77    229237.77   -232.27884   -232.27884 
Loop time of 115.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.964 hours/ns, 8.690 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.55     | 113.55     | 113.55     |   0.0 | 98.68
Neigh   | 0.87212    | 0.87212    | 0.87212    |   0.0 |  0.76
Comm    | 0.14729    | 0.14729    | 0.14729    |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44124    | 0.44124    | 0.44124    |   0.0 |  0.38
Other   |            | 0.06389    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54202e+06 ave 2.54202e+06 max 2.54202e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2542018
Ave neighs/atom = 635.505
Neighbor list builds = 6
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 = 313.316126567416, Press = -0.541104325887196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -6595.9942   -6595.9942   -6756.6228   -6756.6228    310.74684    310.74684    229237.77    229237.77   -232.27884   -232.27884 
   23000   -6591.3792   -6591.3792    -6750.486    -6750.486    307.80301    307.80301    228300.22    228300.22    300.08513    300.08513 
Loop time of 129.851 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.665 ns/day, 36.070 hours/ns, 7.701 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.17     | 128.17     | 128.17     |   0.0 | 98.71
Neigh   | 1.0837     | 1.0837     | 1.0837     |   0.0 |  0.83
Comm    | 0.18892    | 0.18892    | 0.18892    |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36317    | 0.36317    | 0.36317    |   0.0 |  0.28
Other   |            | 0.04503    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54816e+06 ave 2.54816e+06 max 2.54816e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2548158
Ave neighs/atom = 637.039
Neighbor list builds = 7
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
228832.646313714

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0