# 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 2.851000159978866*${_u_distance}
variable latticeconst_converted equal 2.851000159978866*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85100015997887
Lattice spacing in x,y,z = 2.851 2.851 2.851
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.51 28.51 28.51)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000295877 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_042630680993_000-files/b'library.Fe.meam' Fe ./SM_042630680993_000-files/b'Fe.meam' Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23173.5049520215    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5049520215/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5049520215/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5049520215/(1*1*${_u_distance})
variable      V0_metal equal 23173.5049520215/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.5049520215*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.5049520215 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8514.5876   -8514.5876   -8579.9993   -8579.9993       253.15       253.15    23173.505    23173.505    3014.9697    3014.9697 
    1000   -8447.2132   -8447.2132   -8510.1471   -8510.1471    243.56076    243.56076    23383.307    23383.307   -2438.0853   -2438.0853 
Loop time of 118.854 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.727 ns/day, 33.015 hours/ns, 8.414 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.16     | 118.16     | 118.16     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17812    | 0.17812    | 0.17812    |   0.0 |  0.15
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.38796    | 0.38796    | 0.38796    |   0.0 |  0.33
Other   |            | 0.1326     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64000 ave 64000 max 64000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8447.2132   -8447.2132   -8510.1471   -8510.1471    243.56076    243.56076    23383.307    23383.307   -2438.0853   -2438.0853 
    2000   -8446.3264   -8446.3264   -8510.3472   -8510.3472    247.76709    247.76709    23349.482    23349.482    8.4060245    8.4060245 
Loop time of 118.205 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.731 ns/day, 32.835 hours/ns, 8.460 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.87     | 117.87     | 117.87     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057068   | 0.057068   | 0.057068   |   0.0 |  0.05
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.23736    | 0.23736    | 0.23736    |   0.0 |  0.20
Other   |            | 0.04213    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64122 ave 64122 max 64122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128244 ave 128244 max 128244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128244
Ave neighs/atom = 64.122
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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8446.3264   -8446.3264   -8510.3472   -8510.3472    247.76709    247.76709    23349.482    23349.482    8.4060245    8.4060245 
    3000   -8448.2989   -8448.2989   -8516.6515   -8516.6515    264.53178    264.53178    23336.461    23336.461    229.56504    229.56504 
Loop time of 115.689 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.747 ns/day, 32.136 hours/ns, 8.644 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.29     | 115.29     | 115.29     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086854   | 0.086854   | 0.086854   |   0.0 |  0.08
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.2068     | 0.2068     | 0.2068     |   0.0 |  0.18
Other   |            | 0.102      |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64090 ave 64090 max 64090 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128180 ave 128180 max 128180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128180
Ave neighs/atom = 64.09
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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8448.2989   -8448.2989   -8516.6515   -8516.6515    264.53178    264.53178    23336.461    23336.461    229.56504    229.56504 
    4000   -8445.9338   -8445.9338   -8508.6279   -8508.6279    242.63237    242.63237    23365.706    23365.706   -943.32403   -943.32403 
Loop time of 115.873 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.746 ns/day, 32.187 hours/ns, 8.630 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.18     | 115.18     | 115.18     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086814   | 0.086814   | 0.086814   |   0.0 |  0.07
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.59695    | 0.59695    | 0.59695    |   0.0 |  0.52
Other   |            | 0.01201    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64087 ave 64087 max 64087 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128174 ave 128174 max 128174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128174
Ave neighs/atom = 64.087
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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8445.9338   -8445.9338   -8508.6279   -8508.6279    242.63237    242.63237    23365.706    23365.706   -943.32403   -943.32403 
    5000   -8448.1648   -8448.1648   -8516.0272   -8516.0272    262.63458    262.63458    23331.545    23331.545    779.04603    779.04603 
Loop time of 116.132 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.744 ns/day, 32.259 hours/ns, 8.611 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.65     | 115.65     | 115.65     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.117      | 0.117      | 0.117      |   0.0 |  0.10
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.32724    | 0.32724    | 0.32724    |   0.0 |  0.28
Other   |            | 0.04207    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64107 ave 64107 max 64107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128214 ave 128214 max 128214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128214
Ave neighs/atom = 64.107
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 = 249.841197937643, Press = -423.080555370823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8448.1648   -8448.1648   -8516.0272   -8516.0272    262.63458    262.63458    23331.545    23331.545    779.04603    779.04603 
    6000   -8446.3888   -8446.3888   -8510.7937   -8510.7937    249.25382    249.25382    23343.394    23343.394    649.41815    649.41815 
Loop time of 114.348 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.756 ns/day, 31.763 hours/ns, 8.745 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.8      | 113.8      | 113.8      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11629    | 0.11629    | 0.11629    |   0.0 |  0.10
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.36017    | 0.36017    | 0.36017    |   0.0 |  0.31
Other   |            | 0.07206    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64069 ave 64069 max 64069 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128138 ave 128138 max 128138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128138
Ave neighs/atom = 64.069
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 = 252.543117186347, Press = 26.6105741024504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8446.3888   -8446.3888   -8510.7937   -8510.7937    249.25382    249.25382    23343.394    23343.394    649.41815    649.41815 
    7000   -8447.7268   -8447.7268   -8514.9729   -8514.9729    260.24925    260.24925    23388.381    23388.381   -3113.7853   -3113.7853 
Loop time of 114.902 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.752 ns/day, 31.917 hours/ns, 8.703 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.32     | 114.32     | 114.32     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026354   | 0.026354   | 0.026354   |   0.0 |  0.02
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.5111     | 0.5111     | 0.5111     |   0.0 |  0.44
Other   |            | 0.04194    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64104 ave 64104 max 64104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128208 ave 128208 max 128208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128208
Ave neighs/atom = 64.104
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 = 251.804359850911, Press = -48.7385181487102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8447.7268   -8447.7268   -8514.9729   -8514.9729    260.24925    260.24925    23388.381    23388.381   -3113.7853   -3113.7853 
    8000   -8447.9896   -8447.9896   -8512.2903   -8512.2903     248.8502     248.8502    23312.291    23312.291    2487.7611    2487.7611 
Loop time of 109.435 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.790 ns/day, 30.399 hours/ns, 9.138 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.98     | 108.98     | 108.98     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076515   | 0.076515   | 0.076515   |   0.0 |  0.07
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28941    | 0.28941    | 0.28941    |   0.0 |  0.26
Other   |            | 0.09184    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64059 ave 64059 max 64059 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128118 ave 128118 max 128118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128118
Ave neighs/atom = 64.059
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 = 251.898549276238, Press = 2.56818222019873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8447.9896   -8447.9896   -8512.2903   -8512.2903     248.8502     248.8502    23312.291    23312.291    2487.7611    2487.7611 
    9000    -8447.102    -8447.102   -8510.2425   -8510.2425    244.36043    244.36043    23366.903    23366.903   -1204.4982   -1204.4982 
Loop time of 107.496 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.804 ns/day, 29.860 hours/ns, 9.303 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.14     | 107.14     | 107.14     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076451   | 0.076451   | 0.076451   |   0.0 |  0.07
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.24056    | 0.24056    | 0.24056    |   0.0 |  0.22
Other   |            | 0.04179    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64077 ave 64077 max 64077 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128154 ave 128154 max 128154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128154
Ave neighs/atom = 64.077
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 = 251.935757068596, Press = -3.6798392558576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -8447.102    -8447.102   -8510.2425   -8510.2425    244.36043    244.36043    23366.903    23366.903   -1204.4982   -1204.4982 
   10000   -8443.5327   -8443.5327   -8508.9612   -8508.9612    253.21486    253.21486    23340.537    23340.537    991.73531    991.73531 
Loop time of 105.044 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.823 ns/day, 29.179 hours/ns, 9.520 timesteps/s
27.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.73     | 104.73     | 104.73     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046477   | 0.046477   | 0.046477   |   0.0 |  0.04
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.2304     | 0.2304     | 0.2304     |   0.0 |  0.22
Other   |            | 0.04176    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64097 ave 64097 max 64097 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128194 ave 128194 max 128194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128194
Ave neighs/atom = 64.097
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 = 252.744343784943, Press = -7.95410565308479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8443.5327   -8443.5327   -8508.9612   -8508.9612    253.21486    253.21486    23340.537    23340.537    991.73531    991.73531 
   11000   -8446.2204   -8446.2204   -8512.2867   -8512.2867    255.68339    255.68339    23359.819    23359.819   -885.83006   -885.83006 
Loop time of 106.187 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.814 ns/day, 29.496 hours/ns, 9.417 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.86     | 105.86     | 105.86     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026266   | 0.026266   | 0.026266   |   0.0 |  0.02
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.2593     | 0.2593     | 0.2593     |   0.0 |  0.24
Other   |            | 0.04167    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64116 ave 64116 max 64116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128232 ave 128232 max 128232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128232
Ave neighs/atom = 64.116
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 = 252.909868571247, Press = 2.08594475469226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8446.2204   -8446.2204   -8512.2867   -8512.2867    255.68339    255.68339    23359.819    23359.819   -885.83006   -885.83006 
   12000   -8448.8488   -8448.8488    -8513.857    -8513.857    251.58843    251.58843    23355.917    23355.917   -880.48229   -880.48229 
Loop time of 104.476 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.827 ns/day, 29.021 hours/ns, 9.572 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.04     | 104.04     | 104.04     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056157   | 0.056157   | 0.056157   |   0.0 |  0.05
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.32989    | 0.32989    | 0.32989    |   0.0 |  0.32
Other   |            | 0.05168    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64089 ave 64089 max 64089 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128178 ave 128178 max 128178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128178
Ave neighs/atom = 64.089
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 = 252.896806207377, Press = -15.4385585635557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8448.8488   -8448.8488    -8513.857    -8513.857    251.58843    251.58843    23355.917    23355.917   -880.48229   -880.48229 
   13000   -8445.7442   -8445.7442   -8513.2636   -8513.2636    261.30684    261.30684    23323.365    23323.365    1626.2297    1626.2297 
Loop time of 98.5936 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.876 ns/day, 27.387 hours/ns, 10.143 timesteps/s
28.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.375     | 98.375     | 98.375     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026388   | 0.026388   | 0.026388   |   0.0 |  0.03
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.15987    | 0.15987    | 0.15987    |   0.0 |  0.16
Other   |            | 0.03178    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64071 ave 64071 max 64071 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128142 ave 128142 max 128142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128142
Ave neighs/atom = 64.071
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 = 252.709719622822, Press = 6.03906590350557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8445.7442   -8445.7442   -8513.2636   -8513.2636    261.30684    261.30684    23323.365    23323.365    1626.2297    1626.2297 
   14000   -8450.5128   -8450.5128   -8514.3698   -8514.3698    247.13314    247.13314    23367.072    23367.072   -1698.7825   -1698.7825 
Loop time of 97.9206 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.882 ns/day, 27.200 hours/ns, 10.212 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.494     | 97.494     | 97.494     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09602    | 0.09602    | 0.09602    |   0.0 |  0.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25908    | 0.25908    | 0.25908    |   0.0 |  0.26
Other   |            | 0.07175    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64086 ave 64086 max 64086 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128172 ave 128172 max 128172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128172
Ave neighs/atom = 64.086
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 = 252.566610894321, Press = -4.45857561595835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8450.5128   -8450.5128   -8514.3698   -8514.3698    247.13314    247.13314    23367.072    23367.072   -1698.7825   -1698.7825 
   15000   -8447.2092   -8447.2092   -8511.2431   -8511.2431    247.81774    247.81774     23326.81     23326.81    1519.1392    1519.1392 
Loop time of 92.1439 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.938 ns/day, 25.596 hours/ns, 10.853 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.706     | 91.706     | 91.706     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086067   | 0.086067   | 0.086067   |   0.0 |  0.09
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.31998    | 0.31998    | 0.31998    |   0.0 |  0.35
Other   |            | 0.0316     |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64071 ave 64071 max 64071 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128142 ave 128142 max 128142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128142
Ave neighs/atom = 64.071
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 = 252.532842113681, Press = -2.11969775684526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8447.2092   -8447.2092   -8511.2431   -8511.2431    247.81774    247.81774     23326.81     23326.81    1519.1392    1519.1392 
   16000   -8444.4607   -8444.4607   -8512.2484   -8512.2484    262.34563    262.34563    23358.739    23358.739   -667.83862   -667.83862 
Loop time of 82.9349 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.042 ns/day, 23.037 hours/ns, 12.058 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.473     | 82.473     | 82.473     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086374   | 0.086374   | 0.086374   |   0.0 |  0.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30373    | 0.30373    | 0.30373    |   0.0 |  0.37
Other   |            | 0.07187    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64121 ave 64121 max 64121 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128242 ave 128242 max 128242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128242
Ave neighs/atom = 64.121
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 = 252.612873326285, Press = -0.0701401834832368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8444.4607   -8444.4607   -8512.2484   -8512.2484    262.34563    262.34563    23358.739    23358.739   -667.83862   -667.83862 
   17000   -8449.5369   -8449.5369   -8512.9099   -8512.9099    245.26005    245.26005    23338.532    23338.532    469.43033    469.43033 
Loop time of 81.6798 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.058 ns/day, 22.689 hours/ns, 12.243 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.273     | 81.273     | 81.273     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045941   | 0.045941   | 0.045941   |   0.0 |  0.06
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.30941    | 0.30941    | 0.30941    |   0.0 |  0.38
Other   |            | 0.05154    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64073 ave 64073 max 64073 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128146 ave 128146 max 128146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128146
Ave neighs/atom = 64.073
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 = 252.682653651319, Press = -3.86957013462911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8449.5369   -8449.5369   -8512.9099   -8512.9099    245.26005    245.26005    23338.532    23338.532    469.43033    469.43033 
   18000   -8446.3429   -8446.3429   -8511.4591   -8511.4591    252.00648    252.00648    23345.776    23345.776    204.64077    204.64077 
Loop time of 79.2621 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.090 ns/day, 22.017 hours/ns, 12.616 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.853     | 78.853     | 78.853     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10634    | 0.10634    | 0.10634    |   0.0 |  0.13
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.27089    | 0.27089    | 0.27089    |   0.0 |  0.34
Other   |            | 0.0317     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64079 ave 64079 max 64079 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128158 ave 128158 max 128158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128158
Ave neighs/atom = 64.079
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 = 252.616500358168, Press = 3.17055513109794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8446.3429   -8446.3429   -8511.4591   -8511.4591    252.00648    252.00648    23345.776    23345.776    204.64077    204.64077 
   19000   -8445.2309   -8445.2309   -8512.0266   -8512.0266    258.50622    258.50622    23383.917    23383.917   -2349.0849   -2349.0849 
Loop time of 75.1519 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.150 ns/day, 20.876 hours/ns, 13.306 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.703     | 74.703     | 74.703     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086457   | 0.086457   | 0.086457   |   0.0 |  0.12
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.3105     | 0.3105     | 0.3105     |   0.0 |  0.41
Other   |            | 0.05186    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64096 ave 64096 max 64096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128192 ave 128192 max 128192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128192
Ave neighs/atom = 64.096
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 = 252.805823147539, Press = -6.7809023941813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8445.2309   -8445.2309   -8512.0266   -8512.0266    258.50622    258.50622    23383.917    23383.917   -2349.0849   -2349.0849 
   20000   -8446.3384   -8446.3384   -8514.1127   -8514.1127    262.29348    262.29348    23322.137    23322.137    1660.4839    1660.4839 
Loop time of 75.5438 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.144 ns/day, 20.984 hours/ns, 13.237 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.102     | 75.102     | 75.102     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046305   | 0.046305   | 0.046305   |   0.0 |  0.06
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.36331    | 0.36331    | 0.36331    |   0.0 |  0.48
Other   |            | 0.03186    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64057 ave 64057 max 64057 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128114 ave 128114 max 128114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128114
Ave neighs/atom = 64.057
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 = 252.852674693401, Press = 0.528228205187895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8446.3384   -8446.3384   -8514.1127   -8514.1127    262.29348    262.29348    23322.137    23322.137    1660.4839    1660.4839 
   21000   -8446.1639   -8446.1639   -8511.0918   -8511.0918    251.27788    251.27788    23368.066    23368.066   -1264.7547   -1264.7547 
Loop time of 73.717 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.172 ns/day, 20.477 hours/ns, 13.565 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.378     | 73.378     | 73.378     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096188   | 0.096188   | 0.096188   |   0.0 |  0.13
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19101    | 0.19101    | 0.19101    |   0.0 |  0.26
Other   |            | 0.05166    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64083 ave 64083 max 64083 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128166 ave 128166 max 128166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128166
Ave neighs/atom = 64.083
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 = 252.865106097454, Press = -1.07492848100119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8446.1639   -8446.1639   -8511.0918   -8511.0918    251.27788    251.27788    23368.066    23368.066   -1264.7547   -1264.7547 
   22000   -8449.2475   -8449.2475   -8513.7716   -8513.7716    249.71468    249.71468    23326.294    23326.294    1241.2175    1241.2175 
Loop time of 70.5893 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.224 ns/day, 19.608 hours/ns, 14.166 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    | 70.271     | 70.271     | 70.271     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02634    | 0.02634    | 0.02634    |   0.0 |  0.04
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.28032    | 0.28032    | 0.28032    |   0.0 |  0.40
Other   |            | 0.0118     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64085 ave 64085 max 64085 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128170 ave 128170 max 128170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128170
Ave neighs/atom = 64.085
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 = 252.738248135835, Press = -2.27414066426562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8449.2475   -8449.2475   -8513.7716   -8513.7716    249.71468    249.71468    23326.294    23326.294    1241.2175    1241.2175 
   23000   -8447.5154   -8447.5154   -8513.1705   -8513.1705    254.09181    254.09181    23358.579    23358.579   -904.60365   -904.60365 
Loop time of 70.6694 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.223 ns/day, 19.630 hours/ns, 14.150 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.41      | 70.41      | 70.41      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025878   | 0.025878   | 0.025878   |   0.0 |  0.04
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18172    | 0.18172    | 0.18172    |   0.0 |  0.26
Other   |            | 0.05174    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64073 ave 64073 max 64073 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128146 ave 128146 max 128146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128146
Ave neighs/atom = 64.073
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 = 252.840266369049, Press = 0.611585611275485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8447.5154   -8447.5154   -8513.1705   -8513.1705    254.09181    254.09181    23358.579    23358.579   -904.60365   -904.60365 
   24000   -8444.7512   -8444.7512   -8510.4656   -8510.4656    254.32158    254.32158    23353.338    23353.338   -62.344601   -62.344601 
Loop time of 71.0314 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.216 ns/day, 19.731 hours/ns, 14.078 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    | 70.749     | 70.749     | 70.749     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046229   | 0.046229   | 0.046229   |   0.0 |  0.07
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.22439    | 0.22439    | 0.22439    |   0.0 |  0.32
Other   |            | 0.01166    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64078 ave 64078 max 64078 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128156 ave 128156 max 128156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128156
Ave neighs/atom = 64.078
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 = 252.913581346582, Press = -3.27175256684205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8444.7512   -8444.7512   -8510.4656   -8510.4656    254.32158    254.32158    23353.338    23353.338   -62.344601   -62.344601 
   25000   -8448.8627   -8448.8627   -8512.7912   -8512.7912    247.40988    247.40988    23320.039    23320.039    1814.2819    1814.2819 
Loop time of 71.6886 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.205 ns/day, 19.914 hours/ns, 13.949 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    | 71.424     | 71.424     | 71.424     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046166   | 0.046166   | 0.046166   |   0.0 |  0.06
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17056    | 0.17056    | 0.17056    |   0.0 |  0.24
Other   |            | 0.04823    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64114 ave 64114 max 64114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128228 ave 128228 max 128228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128228
Ave neighs/atom = 64.114
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 = 252.935247388089, Press = 0.734856543520904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8448.8627   -8448.8627   -8512.7912   -8512.7912    247.40988    247.40988    23320.039    23320.039    1814.2819    1814.2819 
   26000   -8444.9098   -8444.9098    -8512.312    -8512.312    260.85355    260.85355     23397.52     23397.52   -3318.0458   -3318.0458 
Loop time of 70.9469 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.218 ns/day, 19.707 hours/ns, 14.095 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    | 70.659     | 70.659     | 70.659     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045902   | 0.045902   | 0.045902   |   0.0 |  0.06
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20974    | 0.20974    | 0.20974    |   0.0 |  0.30
Other   |            | 0.03173    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64078 ave 64078 max 64078 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128156 ave 128156 max 128156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128156
Ave neighs/atom = 64.078
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 = 252.938438935769, Press = -1.75037379608387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8444.9098   -8444.9098    -8512.312    -8512.312    260.85355    260.85355     23397.52     23397.52   -3318.0458   -3318.0458 
   27000   -8447.7834   -8447.7834   -8513.2344   -8513.2344    253.30213    253.30213    23306.988    23306.988    2644.3815    2644.3815 
Loop time of 68.4848 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.262 ns/day, 19.024 hours/ns, 14.602 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    | 68.216     | 68.216     | 68.216     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086256   | 0.086256   | 0.086256   |   0.0 |  0.13
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1704     | 0.1704     | 0.1704     |   0.0 |  0.25
Other   |            | 0.01166    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64083 ave 64083 max 64083 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128166 ave 128166 max 128166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128166
Ave neighs/atom = 64.083
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 = 252.982965309799, Press = -2.21097815570452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8447.7834   -8447.7834   -8513.2344   -8513.2344    253.30213    253.30213    23306.988    23306.988    2644.3815    2644.3815 
   28000    -8444.004    -8444.004   -8511.3637   -8511.3637    260.68903    260.68903    23357.179    23357.179     -478.423     -478.423 
Loop time of 68.4889 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.262 ns/day, 19.025 hours/ns, 14.601 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    | 68.29      | 68.29      | 68.29      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025893   | 0.025893   | 0.025893   |   0.0 |  0.04
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.14085    | 0.14085    | 0.14085    |   0.0 |  0.21
Other   |            | 0.03171    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64090 ave 64090 max 64090 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128180 ave 128180 max 128180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128180
Ave neighs/atom = 64.09
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 = 253.097658960931, Press = 0.81377550234621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -8444.004    -8444.004   -8511.3637   -8511.3637    260.68903    260.68903    23357.179    23357.179     -478.423     -478.423 
   29000   -8447.5655   -8447.5655   -8511.8261   -8511.8261    248.69525    248.69525    23352.473    23352.473   -335.41037   -335.41037 
Loop time of 62.1644 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.390 ns/day, 17.268 hours/ns, 16.086 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.955     | 61.955     | 61.955     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044625   | 0.044625   | 0.044625   |   0.0 |  0.07
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.13248    | 0.13248    | 0.13248    |   0.0 |  0.21
Other   |            | 0.03191    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64086 ave 64086 max 64086 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128172 ave 128172 max 128172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128172
Ave neighs/atom = 64.086
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 = 253.121612671023, Press = -1.97060876947644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8447.5655   -8447.5655   -8511.8261   -8511.8261    248.69525    248.69525    23352.473    23352.473   -335.41037   -335.41037 
   30000    -8444.972    -8444.972     -8510.86     -8510.86    254.99341    254.99341    23333.403    23333.403    1271.1795    1271.1795 
Loop time of 60.0414 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.439 ns/day, 16.678 hours/ns, 16.655 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.794     | 59.794     | 59.794     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065899   | 0.065899   | 0.065899   |   0.0 |  0.11
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16995    | 0.16995    | 0.16995    |   0.0 |  0.28
Other   |            | 0.01157    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64079 ave 64079 max 64079 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128158 ave 128158 max 128158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128158
Ave neighs/atom = 64.079
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
23347.4450337027

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0