# 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 4.040926471352577*${_u_distance}
variable latticeconst_converted equal 4.040926471352577*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04092647135258
Lattice spacing in x,y,z = 4.04093 4.04093 4.04093
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4093 40.4093 40.4093)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000476122 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_MendelevFangYe_2015_AlSm__MO_338600200739_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 65984.6388884719    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65984.6388884719/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65984.6388884719/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65984.6388884719/(1*1*${_u_distance})
variable      V0_metal equal 65984.6388884719/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65984.6388884719*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65984.6388884719 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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15489.739   -15489.739   -15620.595   -15620.595       253.15       253.15    65984.639    65984.639    2118.2095    2118.2095 
    1000   -15353.194   -15353.194   -15490.217   -15490.217    265.08032    265.08032    67185.779    67185.779   -1280.0609   -1280.0609 
Loop time of 71.6131 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.206 ns/day, 19.893 hours/ns, 13.964 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.94      | 70.94      | 70.94      |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16662    | 0.16662    | 0.16662    |   0.0 |  0.23
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.40457    | 0.40457    | 0.40457    |   0.0 |  0.56
Other   |            | 0.1014     |            |       |  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:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15353.194   -15353.194   -15490.217   -15490.217    265.08032    265.08032    67185.779    67185.779   -1280.0609   -1280.0609 
    2000   -15361.219   -15361.219   -15489.988   -15489.988    249.11125    249.11125    67078.896    67078.896    -84.29145    -84.29145 
Loop time of 80.7702 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.070 ns/day, 22.436 hours/ns, 12.381 timesteps/s
30.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.995     | 79.995     | 79.995     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19915    | 0.19915    | 0.19915    |   0.0 |  0.25
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.48422    | 0.48422    | 0.48422    |   0.0 |  0.60
Other   |            | 0.09139    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8275 ave 8275 max 8275 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:  956580 ave 956580 max 956580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 956580
Ave neighs/atom = 239.145
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) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15361.219   -15361.219   -15489.988   -15489.988    249.11125    249.11125    67078.896    67078.896    -84.29145    -84.29145 
    3000   -15360.842   -15360.842   -15491.133   -15491.133    252.05548    252.05548    67069.372    67069.372   -95.828897   -95.828897 
Loop time of 85.5863 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.010 ns/day, 23.774 hours/ns, 11.684 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.803     | 84.803     | 84.803     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10356    | 0.10356    | 0.10356    |   0.0 |  0.12
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.65832    | 0.65832    | 0.65832    |   0.0 |  0.77
Other   |            | 0.0214     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8308 ave 8308 max 8308 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:  958546 ave 958546 max 958546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958546
Ave neighs/atom = 239.637
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) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15360.842   -15360.842   -15491.133   -15491.133    252.05548    252.05548    67069.372    67069.372   -95.828897   -95.828897 
    4000   -15358.288   -15358.288   -15488.926   -15488.926    252.72842    252.72842    67023.028    67023.028    715.21275    715.21275 
Loop time of 88.0226 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.982 ns/day, 24.451 hours/ns, 11.361 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.39      | 87.39      | 87.39      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28399    | 0.28399    | 0.28399    |   0.0 |  0.32
Output  | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 |   0.0 |  0.00
Modify  | 0.29714    | 0.29714    | 0.29714    |   0.0 |  0.34
Other   |            | 0.05178    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8292 ave 8292 max 8292 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:  958844 ave 958844 max 958844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958844
Ave neighs/atom = 239.711
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) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15358.288   -15358.288   -15488.926   -15488.926    252.72842    252.72842    67023.028    67023.028    715.21275    715.21275 
    5000   -15362.571   -15362.571   -15490.287   -15490.287    247.07479    247.07479    67125.625    67125.625   -767.88083   -767.88083 
Loop time of 85.397 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.012 ns/day, 23.721 hours/ns, 11.710 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.721     | 84.721     | 84.721     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15386    | 0.15386    | 0.15386    |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47018    | 0.47018    | 0.47018    |   0.0 |  0.55
Other   |            | 0.05162    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8311 ave 8311 max 8311 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:  959476 ave 959476 max 959476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 959476
Ave neighs/atom = 239.869
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 = 251.847720865376, Press = 75.0354641236684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15362.571   -15362.571   -15490.287   -15490.287    247.07479    247.07479    67125.625    67125.625   -767.88083   -767.88083 
    6000   -15357.461   -15357.461   -15490.413   -15490.413     257.2039     257.2039    66988.412    66988.412    1142.1584    1142.1584 
Loop time of 85.7784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.007 ns/day, 23.827 hours/ns, 11.658 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    | 84.71      | 84.71      | 84.71      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21408    | 0.21408    | 0.21408    |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.792      | 0.792      | 0.792      |   0.0 |  0.92
Other   |            | 0.06192    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8309 ave 8309 max 8309 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:  957682 ave 957682 max 957682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957682
Ave neighs/atom = 239.421
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 = 252.795500548193, Press = 18.7535045386854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15357.461   -15357.461   -15490.413   -15490.413     257.2039     257.2039    66988.412    66988.412    1142.1584    1142.1584 
    7000   -15362.619   -15362.619   -15493.095   -15493.095    252.41519    252.41519    67146.678    67146.678   -1185.0827   -1185.0827 
Loop time of 79.6447 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.124 hours/ns, 12.556 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.844     | 78.844     | 78.844     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16461    | 0.16461    | 0.16461    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.59401    | 0.59401    | 0.59401    |   0.0 |  0.75
Other   |            | 0.04194    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8306 ave 8306 max 8306 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:  960034 ave 960034 max 960034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 960034
Ave neighs/atom = 240.008
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 = 252.989120488536, Press = -2.33687180412579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15362.619   -15362.619   -15493.095   -15493.095    252.41519    252.41519    67146.678    67146.678   -1185.0827   -1185.0827 
    8000   -15361.594   -15361.594    -15492.58    -15492.58    253.40117    253.40117    67019.241    67019.241    510.94556    510.94556 
Loop time of 76.0353 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.136 ns/day, 21.121 hours/ns, 13.152 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.337     | 75.337     | 75.337     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16365    | 0.16365    | 0.16365    |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45285    | 0.45285    | 0.45285    |   0.0 |  0.60
Other   |            | 0.08188    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8294 ave 8294 max 8294 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:  957548 ave 957548 max 957548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957548
Ave neighs/atom = 239.387
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 = 253.075864676947, Press = 5.24278186315171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15361.594   -15361.594    -15492.58    -15492.58    253.40117    253.40117    67019.241    67019.241    510.94556    510.94556 
    9000   -15359.908   -15359.908   -15491.363   -15491.363    254.30767    254.30767    67105.086    67105.086   -507.34676   -507.34676 
Loop time of 75.3031 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.147 ns/day, 20.918 hours/ns, 13.280 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.437     | 74.437     | 74.437     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21057    | 0.21057    | 0.21057    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.59754    | 0.59754    | 0.59754    |   0.0 |  0.79
Other   |            | 0.05819    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8270 ave 8270 max 8270 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:  959678 ave 959678 max 959678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 959678
Ave neighs/atom = 239.919
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 = 252.654078580213, Press = -1.32999405874853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15359.908   -15359.908   -15491.363   -15491.363    254.30767    254.30767    67105.086    67105.086   -507.34676   -507.34676 
   10000   -15359.982   -15359.982   -15488.609   -15488.609    248.83635    248.83635     67053.08     67053.08     336.6525     336.6525 
Loop time of 72.477 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.192 ns/day, 20.132 hours/ns, 13.797 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.737     | 71.737     | 71.737     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13394    | 0.13394    | 0.13394    |   0.0 |  0.18
Output  | 0.020386   | 0.020386   | 0.020386   |   0.0 |  0.03
Modify  | 0.49406    | 0.49406    | 0.49406    |   0.0 |  0.68
Other   |            | 0.09163    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8284 ave 8284 max 8284 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:  958058 ave 958058 max 958058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958058
Ave neighs/atom = 239.514
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 = 252.849664615339, Press = 1.72432438443972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15359.982   -15359.982   -15488.609   -15488.609    248.83635    248.83635     67053.08     67053.08     336.6525     336.6525 
   11000   -15356.239   -15356.239   -15490.932   -15490.932    260.57211    260.57211    67101.146    67101.146   -367.86811   -367.86811 
Loop time of 79.471 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.075 hours/ns, 12.583 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.629     | 78.629     | 78.629     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22461    | 0.22461    | 0.22461    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51134    | 0.51134    | 0.51134    |   0.0 |  0.64
Other   |            | 0.1058     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8296 ave 8296 max 8296 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:  958924 ave 958924 max 958924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958924
Ave neighs/atom = 239.731
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 = 252.989278654897, Press = -2.35059552221572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15356.239   -15356.239   -15490.932   -15490.932    260.57211    260.57211    67101.146    67101.146   -367.86811   -367.86811 
   12000   -15361.548   -15361.548   -15493.185   -15493.185    254.66021    254.66021    67083.339    67083.339   -411.54029   -411.54029 
Loop time of 73.0593 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.183 ns/day, 20.294 hours/ns, 13.688 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    | 72.422     | 72.422     | 72.422     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11353    | 0.11353    | 0.11353    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48192    | 0.48192    | 0.48192    |   0.0 |  0.66
Other   |            | 0.042      |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8270 ave 8270 max 8270 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:  958380 ave 958380 max 958380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958380
Ave neighs/atom = 239.595
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 = 253.049380383413, Press = 6.55085592118673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15361.548   -15361.548   -15493.185   -15493.185    254.66021    254.66021    67083.339    67083.339   -411.54029   -411.54029 
   13000   -15358.784   -15358.784   -15490.265   -15490.265    254.35857    254.35857    67052.813    67052.813      218.027      218.027 
Loop time of 70.6188 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.223 ns/day, 19.616 hours/ns, 14.161 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    | 70.059     | 70.059     | 70.059     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16495    | 0.16495    | 0.16495    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35288    | 0.35288    | 0.35288    |   0.0 |  0.50
Other   |            | 0.04172    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8292 ave 8292 max 8292 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:  958430 ave 958430 max 958430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958430
Ave neighs/atom = 239.607
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 = 252.997388014182, Press = -3.53667160961697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15358.784   -15358.784   -15490.265   -15490.265    254.35857    254.35857    67052.813    67052.813      218.027      218.027 
   14000   -15354.354   -15354.354   -15488.643   -15488.643    259.79023    259.79023    67133.993    67133.993   -609.13111   -609.13111 
Loop time of 62.083 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.392 ns/day, 17.245 hours/ns, 16.107 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.392     | 61.392     | 61.392     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19494    | 0.19494    | 0.19494    |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43407    | 0.43407    | 0.43407    |   0.0 |  0.70
Other   |            | 0.06206    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8290 ave 8290 max 8290 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:  958908 ave 958908 max 958908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958908
Ave neighs/atom = 239.727
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 = 253.033889377239, Press = 1.95913664513017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15354.354   -15354.354   -15488.643   -15488.643    259.79023    259.79023    67133.993    67133.993   -609.13111   -609.13111 
   15000   -15361.948   -15361.948   -15490.763   -15490.763    249.20177    249.20177    67011.283    67011.283    743.77832    743.77832 
Loop time of 62.2324 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.388 ns/day, 17.287 hours/ns, 16.069 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.612     | 61.612     | 61.612     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17464    | 0.17464    | 0.17464    |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36364    | 0.36364    | 0.36364    |   0.0 |  0.58
Other   |            | 0.08201    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8275 ave 8275 max 8275 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:  957620 ave 957620 max 957620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957620
Ave neighs/atom = 239.405
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 = 253.150632772829, Press = 1.4355243256293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15361.948   -15361.948   -15490.763   -15490.763    249.20177    249.20177    67011.283    67011.283    743.77832    743.77832 
   16000   -15357.682   -15357.682   -15489.797   -15489.797    255.58537    255.58537    67107.264    67107.264    -296.0396    -296.0396 
Loop time of 56.7837 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.522 ns/day, 15.773 hours/ns, 17.611 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.1       | 56.1       | 56.1       |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12364    | 0.12364    | 0.12364    |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.49778    | 0.49778    | 0.49778    |   0.0 |  0.88
Other   |            | 0.0619     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8310 ave 8310 max 8310 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:  959372 ave 959372 max 959372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 959372
Ave neighs/atom = 239.843
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 = 253.223131836538, Press = 0.860960806967452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15357.682   -15357.682   -15489.797   -15489.797    255.58537    255.58537    67107.264    67107.264    -296.0396    -296.0396 
   17000    -15362.78    -15362.78   -15492.741   -15492.741    251.41856    251.41856    67022.334    67022.334    403.05099    403.05099 
Loop time of 55.8368 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.547 ns/day, 15.510 hours/ns, 17.909 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.179     | 55.179     | 55.179     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15371    | 0.15371    | 0.15371    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41207    | 0.41207    | 0.41207    |   0.0 |  0.74
Other   |            | 0.09187    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8275 ave 8275 max 8275 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:  957938 ave 957938 max 957938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957938
Ave neighs/atom = 239.484
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 = 253.345927046664, Press = 1.09339689917053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -15362.78    -15362.78   -15492.741   -15492.741    251.41856    251.41856    67022.334    67022.334    403.05099    403.05099 
   18000   -15359.309   -15359.309   -15490.503   -15490.503    253.80375    253.80375    67133.401    67133.401    -816.5436    -816.5436 
Loop time of 51.4979 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.678 ns/day, 14.305 hours/ns, 19.418 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.991     | 50.991     | 50.991     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053505   | 0.053505   | 0.053505   |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39184    | 0.39184    | 0.39184    |   0.0 |  0.76
Other   |            | 0.06175    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8280 ave 8280 max 8280 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:  959506 ave 959506 max 959506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 959506
Ave neighs/atom = 239.876
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 = 253.285075362667, Press = -2.25767275771933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15359.309   -15359.309   -15490.503   -15490.503    253.80375    253.80375    67133.401    67133.401    -816.5436    -816.5436 
   19000   -15361.443   -15361.443   -15492.653   -15492.653     253.8343     253.8343    67023.811    67023.811    449.12031    449.12031 
Loop time of 51.2426 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.686 ns/day, 14.234 hours/ns, 19.515 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.695     | 50.695     | 50.695     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13374    | 0.13374    | 0.13374    |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39182    | 0.39182    | 0.39182    |   0.0 |  0.76
Other   |            | 0.02175    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8313 ave 8313 max 8313 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:  957782 ave 957782 max 957782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957782
Ave neighs/atom = 239.446
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 = 253.139695583535, Press = 2.64104275296573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15361.443   -15361.443   -15492.653   -15492.653     253.8343     253.8343    67023.811    67023.811    449.12031    449.12031 
   20000   -15360.972   -15360.972   -15490.705   -15490.705     250.9776     250.9776    67064.367    67064.367    109.98169    109.98169 
Loop time of 53.862 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.604 ns/day, 14.962 hours/ns, 18.566 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.417     | 53.417     | 53.417     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063402   | 0.063402   | 0.063402   |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3604     | 0.3604     | 0.3604     |   0.0 |  0.67
Other   |            | 0.02159    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8281 ave 8281 max 8281 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:  959614 ave 959614 max 959614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 959614
Ave neighs/atom = 239.904
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
67069.8756450288

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0