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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.6148132324218762*${_u_distance}
variable latticeconst_converted equal 3.6148132324218762*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61481323242188
Lattice spacing in x,y,z = 3.61481 3.61481 3.61481
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1481 36.1481 36.1481)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000360012 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47234.3115910894    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47234.3115910894/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47234.3115910894/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47234.3115910894/(1*1*${_u_distance})
variable      V0_metal equal 47234.3115910894/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47234.3115910894*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47234.3115910894 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.0375
  ghost atom cutoff = 11.0375
  binsize = 5.51875, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.0375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13997.343   -13997.343   -14159.214   -14159.214       313.15       313.15    47234.312    47234.312    3660.4286    3660.4286 
    1000    -13818.76    -13818.76    -13994.44    -13994.44    339.86539    339.86539    47694.108    47694.108   -778.40558   -778.40558 
Loop time of 120.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.717 ns/day, 33.460 hours/ns, 8.302 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.77     | 119.77     | 119.77     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20442    | 0.20442    | 0.20442    |   0.0 |  0.17
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.42015    | 0.42015    | 0.42015    |   0.0 |  0.35
Other   |            | 0.06479    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.832e+06 ave 1.832e+06 max 1.832e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832000
Ave neighs/atom = 458
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13818.76    -13818.76    -13994.44    -13994.44    339.86539    339.86539    47694.108    47694.108   -778.40558   -778.40558 
    2000   -13835.405   -13835.405   -13994.544   -13994.544    307.86542    307.86542    47690.367    47690.367    -1376.059    -1376.059 
Loop time of 126.429 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.683 ns/day, 35.119 hours/ns, 7.910 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.78     | 125.78     | 125.78     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16432    | 0.16432    | 0.16432    |   0.0 |  0.13
Output  | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 |   0.0 |  0.00
Modify  | 0.40196    | 0.40196    | 0.40196    |   0.0 |  0.32
Other   |            | 0.08464    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13903 ave 13903 max 13903 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:  1.85444e+06 ave 1.85444e+06 max 1.85444e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1854442
Ave neighs/atom = 463.611
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13835.405   -13835.405   -13994.544   -13994.544    307.86542    307.86542    47690.367    47690.367    -1376.059    -1376.059 
    3000   -13827.253   -13827.253   -13992.126   -13992.126    318.95912    318.95912     47638.89     47638.89    406.46146    406.46146 
Loop time of 110.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.785 ns/day, 30.589 hours/ns, 9.081 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.49     | 109.49     | 109.49     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26434    | 0.26434    | 0.26434    |   0.0 |  0.24
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.30152    | 0.30152    | 0.30152    |   0.0 |  0.27
Other   |            | 0.06469    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13876 ave 13876 max 13876 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:  1.85542e+06 ave 1.85542e+06 max 1.85542e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1855418
Ave neighs/atom = 463.854
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13827.253   -13827.253   -13992.126   -13992.126    318.95912    318.95912     47638.89     47638.89    406.46146    406.46146 
    4000   -13833.071   -13833.071   -13994.362   -13994.362    312.02989    312.02989    47630.263    47630.263    380.11383    380.11383 
Loop time of 93.0196 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.929 ns/day, 25.839 hours/ns, 10.750 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.519     | 92.519     | 92.519     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17436    | 0.17436    | 0.17436    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26165    | 0.26165    | 0.26165    |   0.0 |  0.28
Other   |            | 0.06461    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13847 ave 13847 max 13847 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:  1.8581e+06 ave 1.8581e+06 max 1.8581e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858102
Ave neighs/atom = 464.526
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13833.071   -13833.071   -13994.362   -13994.362    312.02989    312.02989    47630.263    47630.263    380.11383    380.11383 
    5000       -13828       -13828   -13993.018   -13993.018    319.23764    319.23764    47640.444    47640.444    235.97195    235.97195 
Loop time of 82.2128 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.051 ns/day, 22.837 hours/ns, 12.164 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.741     | 81.741     | 81.741     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12445    | 0.12445    | 0.12445    |   0.0 |  0.15
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.30292    | 0.30292    | 0.30292    |   0.0 |  0.37
Other   |            | 0.04481    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13877 ave 13877 max 13877 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:  1.85842e+06 ave 1.85842e+06 max 1.85842e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858418
Ave neighs/atom = 464.604
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 = 315.037435862199, Press = 505.029304933251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000       -13828       -13828   -13993.018   -13993.018    319.23764    319.23764    47640.444    47640.444    235.97195    235.97195 
    6000   -13832.444   -13832.444   -13995.567   -13995.567    315.57271    315.57271    47712.878    47712.878   -1763.3213   -1763.3213 
Loop time of 90.5325 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.954 ns/day, 25.148 hours/ns, 11.046 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.022     | 90.022     | 90.022     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13312    | 0.13312    | 0.13312    |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35358    | 0.35358    | 0.35358    |   0.0 |  0.39
Other   |            | 0.02424    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13855 ave 13855 max 13855 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:  1.85776e+06 ave 1.85776e+06 max 1.85776e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1857758
Ave neighs/atom = 464.44
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 = 313.408577686331, Press = 53.500669310909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13832.444   -13832.444   -13995.567   -13995.567    315.57271    315.57271    47712.878    47712.878   -1763.3213   -1763.3213 
    7000   -13828.588   -13828.588   -13995.598   -13995.598    323.09217    323.09217    47720.424    47720.424   -2107.5077   -2107.5077 
Loop time of 91.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.939 ns/day, 25.551 hours/ns, 10.871 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.493     | 91.493     | 91.493     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14392    | 0.14392    | 0.14392    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32368    | 0.32368    | 0.32368    |   0.0 |  0.35
Other   |            | 0.02433    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13893 ave 13893 max 13893 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:  1.85391e+06 ave 1.85391e+06 max 1.85391e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1853910
Ave neighs/atom = 463.478
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 = 313.061380956666, Press = -7.47639618786753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13828.588   -13828.588   -13995.598   -13995.598    323.09217    323.09217    47720.424    47720.424   -2107.5077   -2107.5077 
    8000    -13830.23    -13830.23   -13995.988   -13995.988    320.67055    320.67055    47627.493    47627.493    460.00977    460.00977 
Loop time of 76.8953 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.124 ns/day, 21.360 hours/ns, 13.005 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.465     | 76.465     | 76.465     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12293    | 0.12293    | 0.12293    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28303    | 0.28303    | 0.28303    |   0.0 |  0.37
Other   |            | 0.02415    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13859 ave 13859 max 13859 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:  1.85446e+06 ave 1.85446e+06 max 1.85446e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1854464
Ave neighs/atom = 463.616
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 = 313.459861665007, Press = -3.31185726069619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13830.23    -13830.23   -13995.988   -13995.988    320.67055    320.67055    47627.493    47627.493    460.00977    460.00977 
    9000   -13829.855   -13829.855    -13993.15    -13993.15    315.90561    315.90561    47613.734    47613.734    993.47081    993.47081 
Loop time of 85.2784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.013 ns/day, 23.688 hours/ns, 11.726 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.853     | 84.853     | 84.853     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14145    | 0.14145    | 0.14145    |   0.0 |  0.17
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2601     | 0.2601     | 0.2601     |   0.0 |  0.30
Other   |            | 0.0238     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13874 ave 13874 max 13874 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:  1.85854e+06 ave 1.85854e+06 max 1.85854e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858538
Ave neighs/atom = 464.635
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 = 313.383861162472, Press = 9.374775052458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13829.855   -13829.855    -13993.15    -13993.15    315.90561    315.90561    47613.734    47613.734    993.47081    993.47081 
   10000   -13829.486   -13829.486   -13992.394   -13992.394    315.15562    315.15562    47650.036    47650.036   -121.05803   -121.05803 
Loop time of 91.3481 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.946 ns/day, 25.374 hours/ns, 10.947 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.84      | 90.84      | 90.84      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16181    | 0.16181    | 0.16181    |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26177    | 0.26177    | 0.26177    |   0.0 |  0.29
Other   |            | 0.08407    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13813 ave 13813 max 13813 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:  1.85932e+06 ave 1.85932e+06 max 1.85932e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1859324
Ave neighs/atom = 464.831
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 = 313.192187101575, Press = 7.13916517806128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13829.486   -13829.486   -13992.394   -13992.394    315.15562    315.15562    47650.036    47650.036   -121.05803   -121.05803 
   11000    -13838.87    -13838.87   -13999.751   -13999.751     311.2349     311.2349    47637.347    47637.347   -85.292338   -85.292338 
Loop time of 90.7439 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.952 ns/day, 25.207 hours/ns, 11.020 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.103     | 90.103     | 90.103     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1554     | 0.1554     | 0.1554     |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42132    | 0.42132    | 0.42132    |   0.0 |  0.46
Other   |            | 0.06383    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13800 ave 13800 max 13800 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:  1.85866e+06 ave 1.85866e+06 max 1.85866e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858660
Ave neighs/atom = 464.665
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 = 312.989893178773, Press = 4.13226908915136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13838.87    -13838.87   -13999.751   -13999.751     311.2349     311.2349    47637.347    47637.347   -85.292338   -85.292338 
   12000    -13828.46    -13828.46   -13992.735   -13992.735    317.80112    317.80112     47675.66     47675.66   -614.94924   -614.94924 
Loop time of 90.7547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.952 ns/day, 25.210 hours/ns, 11.019 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.145     | 90.145     | 90.145     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1439     | 0.1439     | 0.1439     |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36147    | 0.36147    | 0.36147    |   0.0 |  0.40
Other   |            | 0.1039     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13859 ave 13859 max 13859 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:  1.85735e+06 ave 1.85735e+06 max 1.85735e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1857354
Ave neighs/atom = 464.339
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 = 312.750710008464, Press = 3.22109576487891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13828.46    -13828.46   -13992.735   -13992.735    317.80112    317.80112     47675.66     47675.66   -614.94924   -614.94924 
   13000   -13832.242   -13832.242    -13993.93    -13993.93    312.79546    312.79546    47671.843    47671.843   -698.97064   -698.97064 
Loop time of 87.8853 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.983 ns/day, 24.413 hours/ns, 11.378 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.351     | 87.351     | 87.351     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15029    | 0.15029    | 0.15029    |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34044    | 0.34044    | 0.34044    |   0.0 |  0.39
Other   |            | 0.04401    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13864 ave 13864 max 13864 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:  1.85625e+06 ave 1.85625e+06 max 1.85625e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1856250
Ave neighs/atom = 464.062
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 = 312.708565571505, Press = -1.45686792702221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13832.242   -13832.242    -13993.93    -13993.93    312.79546    312.79546    47671.843    47671.843   -698.97064   -698.97064 
   14000   -13831.429   -13831.429   -13992.708   -13992.708    312.00441    312.00441    47596.562    47596.562    1282.8808    1282.8808 
Loop time of 97.0082 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.891 ns/day, 26.947 hours/ns, 10.308 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.545     | 96.545     | 96.545     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14076    | 0.14076    | 0.14076    |   0.0 |  0.15
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.29904    | 0.29904    | 0.29904    |   0.0 |  0.31
Other   |            | 0.02369    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13862 ave 13862 max 13862 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:  1.85699e+06 ave 1.85699e+06 max 1.85699e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1856994
Ave neighs/atom = 464.248
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 = 312.92058106592, Press = -2.19220956165795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13831.429   -13831.429   -13992.708   -13992.708    312.00441    312.00441    47596.562    47596.562    1282.8808    1282.8808 
   15000   -13830.095   -13830.095    -13992.25    -13992.25     313.7011     313.7011    47600.131    47600.131    1285.4246    1285.4246 
Loop time of 98.0603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.881 ns/day, 27.239 hours/ns, 10.198 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.299     | 97.299     | 97.299     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26127    | 0.26127    | 0.26127    |   0.0 |  0.27
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.41188    | 0.41188    | 0.41188    |   0.0 |  0.42
Other   |            | 0.08851    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13894 ave 13894 max 13894 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:  1.86135e+06 ave 1.86135e+06 max 1.86135e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1861346
Ave neighs/atom = 465.337
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 = 312.925686513424, Press = 5.27311596518474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13830.095   -13830.095    -13992.25    -13992.25     313.7011     313.7011    47600.131    47600.131    1285.4246    1285.4246 
   16000   -13829.337   -13829.337   -13991.533   -13991.533    313.77953    313.77953    47679.549    47679.549   -745.17569   -745.17569 
Loop time of 107.91 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.975 hours/ns, 9.267 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.28     | 107.28     | 107.28     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15077    | 0.15077    | 0.15077    |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39297    | 0.39297    | 0.39297    |   0.0 |  0.36
Other   |            | 0.08381    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13869 ave 13869 max 13869 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:  1.86119e+06 ave 1.86119e+06 max 1.86119e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1861186
Ave neighs/atom = 465.296
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 = 312.970677982529, Press = 5.09770549106408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13829.337   -13829.337   -13991.533   -13991.533    313.77953    313.77953    47679.549    47679.549   -745.17569   -745.17569 
   17000    -13827.84    -13827.84   -13991.926   -13991.926     317.4369     317.4369    47679.681    47679.681   -720.41707   -720.41707 
Loop time of 114.943 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.752 ns/day, 31.929 hours/ns, 8.700 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.24     | 114.24     | 114.24     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18006    | 0.18006    | 0.18006    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43834    | 0.43834    | 0.43834    |   0.0 |  0.38
Other   |            | 0.08352    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13837 ave 13837 max 13837 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:  1.85665e+06 ave 1.85665e+06 max 1.85665e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1856650
Ave neighs/atom = 464.163
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 = 312.900638586205, Press = 0.891717660904291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13827.84    -13827.84   -13991.926   -13991.926     317.4369     317.4369    47679.681    47679.681   -720.41707   -720.41707 
   18000   -13833.586   -13833.586    -13993.59    -13993.59    309.53827    309.53827    47639.352    47639.352   -7.2483278   -7.2483278 
Loop time of 118.095 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.804 hours/ns, 8.468 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.49     | 117.49     | 117.49     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24029    | 0.24029    | 0.24029    |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31902    | 0.31902    | 0.31902    |   0.0 |  0.27
Other   |            | 0.04377    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13853 ave 13853 max 13853 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:  1.85627e+06 ave 1.85627e+06 max 1.85627e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1856272
Ave neighs/atom = 464.068
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.858069945143, Press = 0.272689576769228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13833.586   -13833.586    -13993.59    -13993.59    309.53827    309.53827    47639.352    47639.352   -7.2483278   -7.2483278 
   19000   -13831.098   -13831.098   -13991.035   -13991.035    309.40906    309.40906    47615.177    47615.177    881.83638    881.83638 
Loop time of 113.345 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.485 hours/ns, 8.823 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.85     | 112.85     | 112.85     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13124    | 0.13124    | 0.13124    |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.31881    | 0.31881    | 0.31881    |   0.0 |  0.28
Other   |            | 0.04382    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13880 ave 13880 max 13880 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:  1.85937e+06 ave 1.85937e+06 max 1.85937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1859370
Ave neighs/atom = 464.842
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 = 312.792842684052, Press = 1.47543415512822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13831.098   -13831.098   -13991.035   -13991.035    309.40906    309.40906    47615.177    47615.177    881.83638    881.83638 
   20000   -13834.032   -13834.032   -13994.803   -13994.803    311.02282    311.02282     47631.95     47631.95    351.88175    351.88175 
Loop time of 111.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.773 ns/day, 31.053 hours/ns, 8.945 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    | 111.21     | 111.21     | 111.21     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10047    | 0.10047    | 0.10047    |   0.0 |  0.09
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.39792    | 0.39792    | 0.39792    |   0.0 |  0.36
Other   |            | 0.0837     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13844 ave 13844 max 13844 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:  1.86059e+06 ave 1.86059e+06 max 1.86059e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1860590
Ave neighs/atom = 465.147
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 = 312.742839735567, Press = 3.61124948101007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13834.032   -13834.032   -13994.803   -13994.803    311.02282    311.02282     47631.95     47631.95    351.88175    351.88175 
   21000   -13830.681   -13830.681     -13993.1     -13993.1     314.2121     314.2121     47727.87     47727.87   -2213.0866   -2213.0866 
Loop time of 114.613 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.754 ns/day, 31.837 hours/ns, 8.725 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114        | 114        | 114        |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23037    | 0.23037    | 0.23037    |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33637    | 0.33637    | 0.33637    |   0.0 |  0.29
Other   |            | 0.04384    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13846 ave 13846 max 13846 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:  1.85874e+06 ave 1.85874e+06 max 1.85874e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858742
Ave neighs/atom = 464.685
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 = 312.762789638898, Press = 3.53503719921355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13830.681   -13830.681     -13993.1     -13993.1     314.2121     314.2121     47727.87     47727.87   -2213.0866   -2213.0866 
   22000   -13823.204   -13823.204   -13986.604   -13986.604    316.10928    316.10928    47718.301    47718.301   -1489.7494   -1489.7494 
Loop time of 113.008 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.765 ns/day, 31.391 hours/ns, 8.849 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    | 112.49     | 112.49     | 112.49     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17361    | 0.17361    | 0.17361    |   0.0 |  0.15
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.32351    | 0.32351    | 0.32351    |   0.0 |  0.29
Other   |            | 0.02409    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13823 ave 13823 max 13823 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:  1.85458e+06 ave 1.85458e+06 max 1.85458e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1854580
Ave neighs/atom = 463.645
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 = 312.886408706361, Press = -2.17605274207372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13823.204   -13823.204   -13986.604   -13986.604    316.10928    316.10928    47718.301    47718.301   -1489.7494   -1489.7494 
   23000   -13832.135   -13832.135   -13995.237   -13995.237     315.5312     315.5312    47616.235    47616.235    832.17138    832.17138 
Loop time of 111.328 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.924 hours/ns, 8.982 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.7      | 110.7      | 110.7      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20548    | 0.20548    | 0.20548    |   0.0 |  0.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38089    | 0.38089    | 0.38089    |   0.0 |  0.34
Other   |            | 0.04392    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13807 ave 13807 max 13807 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:  1.85518e+06 ave 1.85518e+06 max 1.85518e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1855184
Ave neighs/atom = 463.796
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 = 312.965355761385, Press = 0.233658891518532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13832.135   -13832.135   -13995.237   -13995.237     315.5312     315.5312    47616.235    47616.235    832.17138    832.17138 
   24000   -13828.551   -13828.551   -13992.918   -13992.918    317.97833    317.97833    47628.364    47628.364     529.1196     529.1196 
Loop time of 106.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.455 hours/ns, 9.431 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.46     | 105.46     | 105.46     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19067    | 0.19067    | 0.19067    |   0.0 |  0.18
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.29733    | 0.29733    | 0.29733    |   0.0 |  0.28
Other   |            | 0.09376    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13861 ave 13861 max 13861 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:  1.8594e+06 ave 1.8594e+06 max 1.8594e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1859396
Ave neighs/atom = 464.849
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 = 313.062395552803, Press = 2.18324598945879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13828.551   -13828.551   -13992.918   -13992.918    317.97833    317.97833    47628.364    47628.364     529.1196     529.1196 
   25000   -13831.996   -13831.996     -13993.5     -13993.5    312.44029    312.44029    47653.701    47653.701   -259.42422   -259.42422 
Loop time of 108.074 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.020 hours/ns, 9.253 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.47     | 107.47     | 107.47     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30065    | 0.30065    | 0.30065    |   0.0 |  0.28
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25825    | 0.25825    | 0.25825    |   0.0 |  0.24
Other   |            | 0.04373    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13872 ave 13872 max 13872 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:  1.86006e+06 ave 1.86006e+06 max 1.86006e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1860060
Ave neighs/atom = 465.015
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 = 313.157551994651, Press = 2.55598170750794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13831.996   -13831.996     -13993.5     -13993.5    312.44029    312.44029    47653.701    47653.701   -259.42422   -259.42422 
   26000   -13827.001   -13827.001   -13988.346   -13988.346    312.13437    312.13437    47708.932    47708.932   -1407.8605   -1407.8605 
Loop time of 109.455 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.789 ns/day, 30.404 hours/ns, 9.136 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.69     | 108.69     | 108.69     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28239    | 0.28239    | 0.28239    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41821    | 0.41821    | 0.41821    |   0.0 |  0.38
Other   |            | 0.06372    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13855 ave 13855 max 13855 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:  1.85809e+06 ave 1.85809e+06 max 1.85809e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858088
Ave neighs/atom = 464.522
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 = 313.194808731432, Press = 0.496311455851291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13827.001   -13827.001   -13988.346   -13988.346    312.13437    312.13437    47708.932    47708.932   -1407.8605   -1407.8605 
   27000   -13830.121   -13830.121   -13992.645   -13992.645    314.41448    314.41448    47652.226    47652.226   -116.71714   -116.71714 
Loop time of 107.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.805 ns/day, 29.795 hours/ns, 9.323 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.52     | 106.52     | 106.52     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25523    | 0.25523    | 0.25523    |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43898    | 0.43898    | 0.43898    |   0.0 |  0.41
Other   |            | 0.05384    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13832 ave 13832 max 13832 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:  1.85563e+06 ave 1.85563e+06 max 1.85563e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1855626
Ave neighs/atom = 463.906
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 = 313.177343212369, Press = -2.14727714708891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13830.121   -13830.121   -13992.645   -13992.645    314.41448    314.41448    47652.226    47652.226   -116.71714   -116.71714 
   28000   -13825.289   -13825.289   -13987.522   -13987.522    313.84917    313.84917    47536.985    47536.985    3440.3208    3440.3208 
Loop time of 103.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.860 hours/ns, 9.625 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.47     | 103.47     | 103.47     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12059    | 0.12059    | 0.12059    |   0.0 |  0.12
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25823    | 0.25823    | 0.25823    |   0.0 |  0.25
Other   |            | 0.04388    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13809 ave 13809 max 13809 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:  1.85874e+06 ave 1.85874e+06 max 1.85874e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858738
Ave neighs/atom = 464.685
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 = 313.205920134964, Press = 0.732599763729369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13825.289   -13825.289   -13987.522   -13987.522    313.84917    313.84917    47536.985    47536.985    3440.3208    3440.3208 
   29000   -13833.416   -13833.416   -13995.917   -13995.917    314.36896    314.36896    47629.659    47629.659    366.60035    366.60035 
Loop time of 105.908 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.419 hours/ns, 9.442 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.25     | 105.25     | 105.25     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12069    | 0.12069    | 0.12069    |   0.0 |  0.11
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.50911    | 0.50911    | 0.50911    |   0.0 |  0.48
Other   |            | 0.0237     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13902 ave 13902 max 13902 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:  1.86426e+06 ave 1.86426e+06 max 1.86426e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1864256
Ave neighs/atom = 466.064
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 = 313.281650879975, Press = 2.67655332293137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13833.416   -13833.416   -13995.917   -13995.917    314.36896    314.36896    47629.659    47629.659    366.60035    366.60035 
   30000   -13830.191   -13830.191   -13992.038   -13992.038    313.10375    313.10375    47678.638    47678.638   -751.60473   -751.60473 
Loop time of 94.9608 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.910 ns/day, 26.378 hours/ns, 10.531 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.399     | 94.399     | 94.399     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16171    | 0.16171    | 0.16171    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2985     | 0.2985     | 0.2985     |   0.0 |  0.31
Other   |            | 0.1013     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13892 ave 13892 max 13892 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:  1.85881e+06 ave 1.85881e+06 max 1.85881e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858806
Ave neighs/atom = 464.702
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 = 313.20191110329, Press = 1.60298321005015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13830.191   -13830.191   -13992.038   -13992.038    313.10375    313.10375    47678.638    47678.638   -751.60473   -751.60473 
   31000   -13831.774   -13831.774   -13994.843   -13994.843    315.46754    315.46754    47666.923    47666.923   -519.36189   -519.36189 
Loop time of 89.6385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.900 hours/ns, 11.156 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.173     | 89.173     | 89.173     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16062    | 0.16062    | 0.16062    |   0.0 |  0.18
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.26137    | 0.26137    | 0.26137    |   0.0 |  0.29
Other   |            | 0.04349    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13854 ave 13854 max 13854 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:  1.85719e+06 ave 1.85719e+06 max 1.85719e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1857190
Ave neighs/atom = 464.298
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47649.0307584873

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0