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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.031999975442886*${_u_distance}
variable latticeconst_converted equal 4.031999975442886*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03199997544289
Lattice spacing in x,y,z = 4.032 4.032 4.032
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.32 40.32 40.32)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0203888 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65548.3195703234    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*1*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65548.3195703234*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65548.3195703234 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 = 8.875
  ghost atom cutoff = 8.875
  binsize = 4.4375, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.875
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13311.921   -13311.921   -13442.777   -13442.777       253.15       253.15     65548.32     65548.32    2132.3304    2132.3304 
    1000   -13167.638   -13167.638   -13305.634   -13305.634    266.96248    266.96248    66640.713    66640.713   -490.41037   -490.41037 
Loop time of 29.5679 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.922 ns/day, 8.213 hours/ns, 33.820 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.005     | 29.005     | 29.005     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12079    | 0.12079    | 0.12079    |   0.0 |  0.41
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.39012    | 0.39012    | 0.39012    |   0.0 |  1.32
Other   |            | 0.05202    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13167.638   -13167.638   -13305.634   -13305.634    266.96248    266.96248    66640.713    66640.713   -490.41037   -490.41037 
    2000    -13180.84    -13180.84   -13307.264   -13307.264    244.57525    244.57525    66577.463    66577.463   -117.95165   -117.95165 
Loop time of 31.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.719 ns/day, 8.826 hours/ns, 31.472 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.306     | 31.306     | 31.306     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054067   | 0.054067   | 0.054067   |   0.0 |  0.17
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.37201    | 0.37201    | 0.37201    |   0.0 |  1.17
Other   |            | 0.04183    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  707974 ave 707974 max 707974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707974
Ave neighs/atom = 176.994
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13180.84    -13180.84   -13307.264   -13307.264    244.57525    244.57525    66577.463    66577.463   -117.95165   -117.95165 
    3000   -13173.563   -13173.563   -13304.246   -13304.246    252.81356    252.81356    66575.807    66575.807    222.81758    222.81758 
Loop time of 31.9527 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.704 ns/day, 8.876 hours/ns, 31.296 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.517     | 31.517     | 31.517     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10684    | 0.10684    | 0.10684    |   0.0 |  0.33
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.26685    | 0.26685    | 0.26685    |   0.0 |  0.84
Other   |            | 0.06186    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708650 ave 708650 max 708650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708650
Ave neighs/atom = 177.162
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13173.563   -13173.563   -13304.246   -13304.246    252.81356    252.81356    66575.807    66575.807    222.81758    222.81758 
    4000    -13179.09    -13179.09   -13310.604   -13310.604    254.42325    254.42325    66543.336    66543.336    150.32413    150.32413 
Loop time of 31.8436 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.713 ns/day, 8.845 hours/ns, 31.404 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.4       | 31.4       | 31.4       |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13251    | 0.13251    | 0.13251    |   0.0 |  0.42
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.26954    | 0.26954    | 0.26954    |   0.0 |  0.85
Other   |            | 0.04162    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708552 ave 708552 max 708552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708552
Ave neighs/atom = 177.138
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13179.09    -13179.09   -13310.604   -13310.604    254.42325    254.42325    66543.336    66543.336    150.32413    150.32413 
    5000   -13176.664   -13176.664   -13307.955   -13307.955    253.99185    253.99185    66596.577    66596.577   -266.23824   -266.23824 
Loop time of 31.5111 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.742 ns/day, 8.753 hours/ns, 31.735 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.053     | 31.053     | 31.053     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053144   | 0.053144   | 0.053144   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36719    | 0.36719    | 0.36719    |   0.0 |  1.17
Other   |            | 0.03783    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708758 ave 708758 max 708758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708758
Ave neighs/atom = 177.19
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 = 255.200362166292, Press = 162.691763432204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13176.664   -13176.664   -13307.955   -13307.955    253.99185    253.99185    66596.577    66596.577   -266.23824   -266.23824 
    6000   -13175.765   -13175.765   -13305.945   -13305.945    251.84054    251.84054    66665.394    66665.394   -967.31991   -967.31991 
Loop time of 31.8009 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.717 ns/day, 8.834 hours/ns, 31.446 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.356     | 31.356     | 31.356     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10362    | 0.10362    | 0.10362    |   0.0 |  0.33
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.30929    | 0.30929    | 0.30929    |   0.0 |  0.97
Other   |            | 0.03177    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708642 ave 708642 max 708642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708642
Ave neighs/atom = 177.161
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 = 252.824775543958, Press = -6.12688535471824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13175.765   -13175.765   -13305.945   -13305.945    251.84054    251.84054    66665.394    66665.394   -967.31991   -967.31991 
    7000   -13177.238   -13177.238   -13309.776   -13309.776     256.4045     256.4045    66516.998    66516.998    531.03381    531.03381 
Loop time of 30.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.857 ns/day, 8.400 hours/ns, 33.068 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.795     | 29.795     | 29.795     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10255    | 0.10255    | 0.10255    |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30139    | 0.30139    | 0.30139    |   0.0 |  1.00
Other   |            | 0.04173    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708126 ave 708126 max 708126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708126
Ave neighs/atom = 177.031
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 = 253.146333260258, Press = -15.3612950903287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13177.238   -13177.238   -13309.776   -13309.776     256.4045     256.4045    66516.998    66516.998    531.03381    531.03381 
    8000    -13175.29    -13175.29   -13306.977   -13306.977    254.75804    254.75804    66508.801    66508.801    858.95913    858.95913 
Loop time of 31.4637 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.746 ns/day, 8.740 hours/ns, 31.783 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.037     | 31.037     | 31.037     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13329    | 0.13329    | 0.13329    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27207    | 0.27207    | 0.27207    |   0.0 |  0.86
Other   |            | 0.02159    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708966 ave 708966 max 708966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708966
Ave neighs/atom = 177.242
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 = 253.061835987528, Press = 9.36488533424134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13175.29    -13175.29   -13306.977   -13306.977    254.75804    254.75804    66508.801    66508.801    858.95913    858.95913 
    9000   -13175.938   -13175.938   -13305.438   -13305.438    250.52818    250.52818    66619.914    66619.914   -392.50584   -392.50584 
Loop time of 29.1164 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.967 ns/day, 8.088 hours/ns, 34.345 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.621     | 28.621     | 28.621     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13822    | 0.13822    | 0.13822    |   0.0 |  0.47
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.30493    | 0.30493    | 0.30493    |   0.0 |  1.05
Other   |            | 0.05174    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708958 ave 708958 max 708958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708958
Ave neighs/atom = 177.239
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 = 252.982249546615, Press = 5.25254284313945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13175.938   -13175.938   -13305.438   -13305.438    250.52818    250.52818    66619.914    66619.914   -392.50584   -392.50584 
   10000   -13173.121   -13173.121   -13303.584   -13303.584    252.39109    252.39109    66626.318    66626.318   -317.62984   -317.62984 
Loop time of 28.6539 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.015 ns/day, 7.959 hours/ns, 34.899 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.217     | 28.217     | 28.217     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093562   | 0.093562   | 0.093562   |   0.0 |  0.33
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.30175    | 0.30175    | 0.30175    |   0.0 |  1.05
Other   |            | 0.04178    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708350 ave 708350 max 708350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708350
Ave neighs/atom = 177.088
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 = 252.865491548854, Press = -1.54862489762627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13173.121   -13173.121   -13303.584   -13303.584    252.39109    252.39109    66626.318    66626.318   -317.62984   -317.62984 
   11000   -13177.519   -13177.519   -13309.098   -13309.098    254.54739    254.54739    66540.097    66540.097    291.58951    291.58951 
Loop time of 30.8372 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.802 ns/day, 8.566 hours/ns, 32.428 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.391     | 30.391     | 30.391     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093642   | 0.093642   | 0.093642   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27033    | 0.27033    | 0.27033    |   0.0 |  0.88
Other   |            | 0.08228    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708282 ave 708282 max 708282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708282
Ave neighs/atom = 177.071
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 = 253.115750889318, Press = -0.285507516764682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13177.519   -13177.519   -13309.098   -13309.098    254.54739    254.54739    66540.097    66540.097    291.58951    291.58951 
   12000   -13171.822   -13171.822   -13306.076   -13306.076    259.72471    259.72471    66563.363    66563.363    302.79046    302.79046 
Loop time of 33.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.581 ns/day, 9.299 hours/ns, 29.873 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.858     | 32.858     | 32.858     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11376    | 0.11376    | 0.11376    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4615     | 0.4615     | 0.4615     |   0.0 |  1.38
Other   |            | 0.0416     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708706 ave 708706 max 708706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708706
Ave neighs/atom = 177.177
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 = 253.32965271482, Press = 4.50851973864704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13171.822   -13171.822   -13306.076   -13306.076    259.72471    259.72471    66563.363    66563.363    302.79046    302.79046 
   13000   -13177.386   -13177.386   -13308.914   -13308.914     254.4493     254.4493    66669.681    66669.681   -1211.1156   -1211.1156 
Loop time of 31.1949 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.770 ns/day, 8.665 hours/ns, 32.057 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.688     | 30.688     | 30.688     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13352    | 0.13352    | 0.13352    |   0.0 |  0.43
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.33161    | 0.33161    | 0.33161    |   0.0 |  1.06
Other   |            | 0.04153    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708714 ave 708714 max 708714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708714
Ave neighs/atom = 177.179
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 = 253.409172161087, Press = 1.59788913389726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13177.386   -13177.386   -13308.914   -13308.914     254.4493     254.4493    66669.681    66669.681   -1211.1156   -1211.1156 
   14000   -13174.453   -13174.453   -13305.484   -13305.484    253.48709    253.48709    66588.117    66588.117    12.597364    12.597364 
Loop time of 33.9063 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.548 ns/day, 9.418 hours/ns, 29.493 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.449     | 33.449     | 33.449     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10338    | 0.10338    | 0.10338    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33139    | 0.33139    | 0.33139    |   0.0 |  0.98
Other   |            | 0.02205    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708050 ave 708050 max 708050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708050
Ave neighs/atom = 177.012
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.450091295203, Press = -3.30321591283091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13174.453   -13174.453   -13305.484   -13305.484    253.48709    253.48709    66588.117    66588.117    12.597364    12.597364 
   15000   -13176.473   -13176.473   -13306.279   -13306.279    251.11951    251.11951     66479.61     66479.61    1222.5562    1222.5562 
Loop time of 42.1751 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.049 ns/day, 11.715 hours/ns, 23.711 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.566     | 41.566     | 41.566     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10347    | 0.10347    | 0.10347    |   0.0 |  0.25
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.46324    | 0.46324    | 0.46324    |   0.0 |  1.10
Other   |            | 0.04205    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708624 ave 708624 max 708624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708624
Ave neighs/atom = 177.156
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 = 253.394274704292, Press = 1.26348187907886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13176.473   -13176.473   -13306.279   -13306.279    251.11951    251.11951     66479.61     66479.61    1222.5562    1222.5562 
   16000   -13178.201   -13178.201   -13307.121   -13307.121    249.40533    249.40533    66567.486    66567.486    91.276831    91.276831 
Loop time of 41.3681 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.089 ns/day, 11.491 hours/ns, 24.173 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.588     | 40.588     | 40.588     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19374    | 0.19374    | 0.19374    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54411    | 0.54411    | 0.54411    |   0.0 |  1.32
Other   |            | 0.04181    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709330 ave 709330 max 709330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709330
Ave neighs/atom = 177.333
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.402523103862, Press = 2.37081746181466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13178.201   -13178.201   -13307.121   -13307.121    249.40533    249.40533    66567.486    66567.486    91.276831    91.276831 
   17000   -13176.293   -13176.293    -13306.26    -13306.26    251.42944    251.42944    66600.454    66600.454   -218.50869   -218.50869 
Loop time of 41.789 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.068 ns/day, 11.608 hours/ns, 23.930 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    | 41.012     | 41.012     | 41.012     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13449    | 0.13449    | 0.13449    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51964    | 0.51964    | 0.51964    |   0.0 |  1.24
Other   |            | 0.1227     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708662 ave 708662 max 708662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708662
Ave neighs/atom = 177.166
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 = 253.365350558642, Press = 1.34903978978964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13176.293   -13176.293    -13306.26    -13306.26    251.42944    251.42944    66600.454    66600.454   -218.50869   -218.50869 
   18000    -13179.92    -13179.92   -13309.482   -13309.482    250.64587    250.64587    66603.657    66603.657   -506.58654   -506.58654 
Loop time of 38.967 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.217 ns/day, 10.824 hours/ns, 25.663 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.458     | 38.458     | 38.458     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11362    | 0.11362    | 0.11362    |   0.0 |  0.29
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.35306    | 0.35306    | 0.35306    |   0.0 |  0.91
Other   |            | 0.04194    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708670 ave 708670 max 708670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708670
Ave neighs/atom = 177.167
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.309887425167, Press = -0.812463298347065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13179.92    -13179.92   -13309.482   -13309.482    250.64587    250.64587    66603.657    66603.657   -506.58654   -506.58654 
   19000   -13176.068   -13176.068   -13307.873   -13307.873    254.98635    254.98635    66507.751    66507.751    770.90018    770.90018 
Loop time of 43.4398 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.989 ns/day, 12.067 hours/ns, 23.020 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    | 42.649     | 42.649     | 42.649     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25528    | 0.25528    | 0.25528    |   0.0 |  0.59
Output  | 8.297e-05  | 8.297e-05  | 8.297e-05  |   0.0 |  0.00
Modify  | 0.39329    | 0.39329    | 0.39329    |   0.0 |  0.91
Other   |            | 0.142      |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708366 ave 708366 max 708366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708366
Ave neighs/atom = 177.091
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 = 253.34717681096, Press = -0.716456899613698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13176.068   -13176.068   -13307.873   -13307.873    254.98635    254.98635    66507.751    66507.751    770.90018    770.90018 
   20000   -13177.856   -13177.856   -13307.728   -13307.728    251.24534    251.24534    66503.551    66503.551    807.02045    807.02045 
Loop time of 43.2552 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.997 ns/day, 12.015 hours/ns, 23.119 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.633     | 42.633     | 42.633     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17481    | 0.17481    | 0.17481    |   0.0 |  0.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42513    | 0.42513    | 0.42513    |   0.0 |  0.98
Other   |            | 0.02197    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709208 ave 709208 max 709208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709208
Ave neighs/atom = 177.302
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 = 253.402047998409, Press = 3.43819097485028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13177.856   -13177.856   -13307.728   -13307.728    251.24534    251.24534    66503.551    66503.551    807.02045    807.02045 
   21000   -13178.946   -13178.946   -13308.833   -13308.833     251.2758     251.2758    66692.849    66692.849   -1467.9749   -1467.9749 
Loop time of 44.7676 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.930 ns/day, 12.435 hours/ns, 22.338 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.037     | 44.037     | 44.037     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25469    | 0.25469    | 0.25469    |   0.0 |  0.57
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.41387    | 0.41387    | 0.41387    |   0.0 |  0.92
Other   |            | 0.062      |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709196 ave 709196 max 709196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709196
Ave neighs/atom = 177.299
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 = 253.444864698486, Press = 1.18134982309222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13178.946   -13178.946   -13308.833   -13308.833     251.2758     251.2758    66692.849    66692.849   -1467.9749   -1467.9749 
   22000   -13175.303   -13175.303   -13308.112   -13308.112    256.92948    256.92948    66579.676    66579.676   -59.708083   -59.708083 
Loop time of 43.1309 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.003 ns/day, 11.981 hours/ns, 23.185 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.501     | 42.501     | 42.501     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094376   | 0.094376   | 0.094376   |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47362    | 0.47362    | 0.47362    |   0.0 |  1.10
Other   |            | 0.06208    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  707878 ave 707878 max 707878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707878
Ave neighs/atom = 176.97
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 = 253.395087248521, Press = -0.481752439666981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13175.303   -13175.303   -13308.112   -13308.112    256.92948    256.92948    66579.676    66579.676   -59.708083   -59.708083 
   23000   -13179.816   -13179.816   -13310.152   -13310.152    252.14418    252.14418    66515.174    66515.174    520.61025    520.61025 
Loop time of 43.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.007 ns/day, 11.961 hours/ns, 23.223 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.329     | 42.329     | 42.329     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094457   | 0.094457   | 0.094457   |   0.0 |  0.22
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.55434    | 0.55434    | 0.55434    |   0.0 |  1.29
Other   |            | 0.08231    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708532 ave 708532 max 708532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708532
Ave neighs/atom = 177.133
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 = 253.279856698565, Press = 0.956105180770664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13179.816   -13179.816   -13310.152   -13310.152    252.14418    252.14418    66515.174    66515.174    520.61025    520.61025 
   24000   -13175.653   -13175.653   -13307.356   -13307.356    254.78808    254.78808    66601.618    66601.618   -258.58775   -258.58775 
Loop time of 41.3463 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.090 ns/day, 11.485 hours/ns, 24.186 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.645     | 40.645     | 40.645     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19441    | 0.19441    | 0.19441    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44469    | 0.44469    | 0.44469    |   0.0 |  1.08
Other   |            | 0.06234    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708790 ave 708790 max 708790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708790
Ave neighs/atom = 177.197
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 = 253.199625737854, Press = 1.17635556816443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13175.653   -13175.653   -13307.356   -13307.356    254.78808    254.78808    66601.618    66601.618   -258.58775   -258.58775 
   25000    -13181.36    -13181.36   -13311.116   -13311.116     251.0218     251.0218    66606.385    66606.385   -681.47672   -681.47672 
Loop time of 40.478 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.134 ns/day, 11.244 hours/ns, 24.705 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    | 39.943     | 39.943     | 39.943     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12929    | 0.12929    | 0.12929    |   0.0 |  0.32
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.3838     | 0.3838     | 0.3838     |   0.0 |  0.95
Other   |            | 0.02192    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708378 ave 708378 max 708378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708378
Ave neighs/atom = 177.095
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 = 253.154325136304, Press = -0.689072923099358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -13181.36    -13181.36   -13311.116   -13311.116     251.0218     251.0218    66606.385    66606.385   -681.47672   -681.47672 
   26000   -13174.215   -13174.215   -13305.517   -13305.517    254.01345    254.01345     66449.44     66449.44    1628.6123    1628.6123 
Loop time of 38.4863 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.245 ns/day, 10.691 hours/ns, 25.983 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.976     | 37.976     | 37.976     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094123   | 0.094123   | 0.094123   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37354    | 0.37354    | 0.37354    |   0.0 |  0.97
Other   |            | 0.04217    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708272 ave 708272 max 708272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708272
Ave neighs/atom = 177.068
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 = 253.12769098479, Press = -0.33411688112202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13174.215   -13174.215   -13305.517   -13305.517    254.01345    254.01345     66449.44     66449.44    1628.6123    1628.6123 
   27000   -13178.155   -13178.155   -13307.254   -13307.254    249.75095    249.75095    66531.503    66531.503    501.68214    501.68214 
Loop time of 38.7877 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.228 ns/day, 10.774 hours/ns, 25.781 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.185     | 38.185     | 38.185     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1444     | 0.1444     | 0.1444     |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43565    | 0.43565    | 0.43565    |   0.0 |  1.12
Other   |            | 0.02221    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709570 ave 709570 max 709570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709570
Ave neighs/atom = 177.393
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 = 253.162362691769, Press = 1.84846635542025
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13178.155   -13178.155   -13307.254   -13307.254    249.75095    249.75095    66531.503    66531.503    501.68214    501.68214 
   28000   -13175.552   -13175.552   -13307.667   -13307.667    255.58479    255.58479    66634.179    66634.179   -672.93844   -672.93844 
Loop time of 38.1764 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.263 ns/day, 10.605 hours/ns, 26.194 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    | 37.636     | 37.636     | 37.636     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1443     | 0.1443     | 0.1443     |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35429    | 0.35429    | 0.35429    |   0.0 |  0.93
Other   |            | 0.04195    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708826 ave 708826 max 708826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708826
Ave neighs/atom = 177.207
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 = 253.163351738053, Press = 0.954774028417241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13175.552   -13175.552   -13307.667   -13307.667    255.58479    255.58479    66634.179    66634.179   -672.93844   -672.93844 
   29000   -13181.236   -13181.236    -13309.49    -13309.49    248.11523    248.11523    66579.929    66579.929   -249.61442   -249.61442 
Loop time of 38.4347 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.248 ns/day, 10.676 hours/ns, 26.018 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.841     | 37.841     | 37.841     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19477    | 0.19477    | 0.19477    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35512    | 0.35512    | 0.35512    |   0.0 |  0.92
Other   |            | 0.0436     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708116 ave 708116 max 708116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708116
Ave neighs/atom = 177.029
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
66576.0206715564

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0