# 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 3.889850109815598*${_u_distance}
variable latticeconst_converted equal 3.889850109815598*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.8898501098156
Lattice spacing in x,y,z = 3.88985 3.88985 3.88985
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.8985 38.8985 38.8985)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000285149 secs

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

# specify which KIM Model to use
pair_style eim
pair_coeff * * Li Na K Rb Cs F Cl Br I ./SM_259779394709_000-files/b'ffield_KIM.eim' Li
Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31
mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58857.0648024093    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58857.0648024093/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58857.0648024093/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58857.0648024093/(1*1*${_u_distance})
variable      V0_metal equal 58857.0648024093/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58857.0648024093*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58857.0648024093 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 9.0637
  ghost atom cutoff = 9.0637
  binsize = 4.53185, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eim, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3276.0029   -3276.0029   -3351.7502   -3351.7502       293.15       293.15    58857.065    58857.065    1374.6338    1374.6338 
    1000   -3199.8887   -3199.8887   -3275.1678   -3275.1678    291.33797    291.33797    59591.815    59591.815   -17.272803   -17.272803 
Loop time of 12.2224 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.069 ns/day, 3.395 hours/ns, 81.817 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.993     | 11.993     | 11.993     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043785   | 0.043785   | 0.043785   |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.17485    | 0.17485    | 0.17485    |   0.0 |  1.43
Other   |            | 0.01116    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112000 ave 112000 max 112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56
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) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3199.8887   -3199.8887   -3275.1678   -3275.1678    291.33797    291.33797    59591.815    59591.815   -17.272803   -17.272803 
    2000   -3197.0269   -3197.0269   -3273.7141   -3273.7141    296.78724    296.78724    59720.566    59720.566   -459.50887   -459.50887 
Loop time of 12.7263 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.789 ns/day, 3.535 hours/ns, 78.578 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.49      | 12.49      | 12.49      |   0.0 | 98.15
Neigh   | 0.015718   | 0.015718   | 0.015718   |   0.0 |  0.12
Comm    | 0.10512    | 0.10512    | 0.10512    |   0.0 |  0.83
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.10342    | 0.10342    | 0.10342    |   0.0 |  0.81
Other   |            | 0.01163    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110988 ave 110988 max 110988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110988
Ave neighs/atom = 55.494
Neighbor list builds = 5
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) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3197.0269   -3197.0269   -3273.7141   -3273.7141    296.78724    296.78724    59720.566    59720.566   -459.50887   -459.50887 
    3000   -3201.7201   -3201.7201   -3276.0817   -3276.0817    287.78721    287.78721    59610.829    59610.829   -72.116144   -72.116144 
Loop time of 13.2963 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.498 ns/day, 3.693 hours/ns, 75.209 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    | 13.073     | 13.073     | 13.073     |   0.0 | 98.32
Neigh   | 0.014758   | 0.014758   | 0.014758   |   0.0 |  0.11
Comm    | 0.025084   | 0.025084   | 0.025084   |   0.0 |  0.19
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.15301    | 0.15301    | 0.15301    |   0.0 |  1.15
Other   |            | 0.03089    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110958 ave 110958 max 110958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110958
Ave neighs/atom = 55.479
Neighbor list builds = 5
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) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3201.7201   -3201.7201   -3276.0817   -3276.0817    287.78721    287.78721    59610.829    59610.829   -72.116144   -72.116144 
    4000   -3196.4553   -3196.4553   -3273.3353   -3273.3353    297.53367    297.53367    59465.552    59465.552     630.4059     630.4059 
Loop time of 12.5561 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.881 ns/day, 3.488 hours/ns, 79.643 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.21      | 12.21      | 12.21      |   0.0 | 97.25
Neigh   | 0.035986   | 0.035986   | 0.035986   |   0.0 |  0.29
Comm    | 0.025035   | 0.025035   | 0.025035   |   0.0 |  0.20
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25386    | 0.25386    | 0.25386    |   0.0 |  2.02
Other   |            | 0.03085    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111009 ave 111009 max 111009 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111009
Ave neighs/atom = 55.5045
Neighbor list builds = 5
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) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3196.4553   -3196.4553   -3273.3353   -3273.3353    297.53367    297.53367    59465.552    59465.552     630.4059     630.4059 
    5000   -3200.8248   -3200.8248    -3277.684    -3277.684     297.4531     297.4531    59475.719    59475.719     486.5083     486.5083 
Loop time of 13.1915 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.550 ns/day, 3.664 hours/ns, 75.807 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.909     | 12.909     | 12.909     |   0.0 | 97.86
Neigh   | 0.022058   | 0.022058   | 0.022058   |   0.0 |  0.17
Comm    | 0.04517    | 0.04517    | 0.04517    |   0.0 |  0.34
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20413    | 0.20413    | 0.20413    |   0.0 |  1.55
Other   |            | 0.01083    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110996 ave 110996 max 110996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110996
Ave neighs/atom = 55.498
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 287.974713842737, Press = -524.037322856818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3200.8248   -3200.8248    -3277.684    -3277.684     297.4531     297.4531    59475.719    59475.719     486.5083     486.5083 
    6000   -3202.6709   -3202.6709   -3277.6301   -3277.6301    290.10005    290.10005    59723.405    59723.405   -641.74438   -641.74438 
Loop time of 13.3734 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.461 ns/day, 3.715 hours/ns, 74.775 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.883     | 12.883     | 12.883     |   0.0 | 96.33
Neigh   | 0.13653    | 0.13653    | 0.13653    |   0.0 |  1.02
Comm    | 0.076166   | 0.076166   | 0.076166   |   0.0 |  0.57
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24688    | 0.24688    | 0.24688    |   0.0 |  1.85
Other   |            | 0.03055    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110916 ave 110916 max 110916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110916
Ave neighs/atom = 55.458
Neighbor list builds = 15
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 = 292.83695119782, Press = -28.4452958058274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3202.6709   -3202.6709   -3277.6301   -3277.6301    290.10005    290.10005    59723.405    59723.405   -641.74438   -641.74438 
    7000   -3198.0447   -3198.0447   -3276.2478   -3276.2478     302.6539     302.6539    59662.643    59662.643   -237.75567   -237.75567 
Loop time of 13.6071 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.350 ns/day, 3.780 hours/ns, 73.491 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.302     | 13.302     | 13.302     |   0.0 | 97.76
Neigh   | 0.023389   | 0.023389   | 0.023389   |   0.0 |  0.17
Comm    | 0.044618   | 0.044618   | 0.044618   |   0.0 |  0.33
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20638    | 0.20638    | 0.20638    |   0.0 |  1.52
Other   |            | 0.03098    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111139 ave 111139 max 111139 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111139
Ave neighs/atom = 55.5695
Neighbor list builds = 1
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 = 291.950384556241, Press = 1.21242151594864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3198.0447   -3198.0447   -3276.2478   -3276.2478     302.6539     302.6539    59662.643    59662.643   -237.75567   -237.75567 
    8000   -3204.8158   -3204.8158   -3276.9423   -3276.9423    279.13726    279.13726    59517.242    59517.242    317.05403    317.05403 
Loop time of 12.974 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.659 ns/day, 3.604 hours/ns, 77.077 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.665     | 12.665     | 12.665     |   0.0 | 97.62
Neigh   | 0.0060811  | 0.0060811  | 0.0060811  |   0.0 |  0.05
Comm    | 0.064654   | 0.064654   | 0.064654   |   0.0 |  0.50
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16673    | 0.16673    | 0.16673    |   0.0 |  1.29
Other   |            | 0.07104    |            |       |  0.55

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111091 ave 111091 max 111091 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111091
Ave neighs/atom = 55.5455
Neighbor list builds = 2
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 = 291.815397755263, Press = -1.10369735205438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3204.8158   -3204.8158   -3276.9423   -3276.9423    279.13726    279.13726    59517.242    59517.242    317.05403    317.05403 
    9000   -3196.9945   -3196.9945    -3272.967    -3272.967    294.02135    294.02135    59578.261    59578.261    199.46292    199.46292 
Loop time of 13.5932 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.356 ns/day, 3.776 hours/ns, 73.566 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.311     | 13.311     | 13.311     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024101   | 0.024101   | 0.024101   |   0.0 |  0.18
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24667    | 0.24667    | 0.24667    |   0.0 |  1.81
Other   |            | 0.01092    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111143 ave 111143 max 111143 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111143
Ave neighs/atom = 55.5715
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 = 291.774257981135, Press = -4.20058624684579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3196.9945   -3196.9945    -3272.967    -3272.967    294.02135    294.02135    59578.261    59578.261    199.46292    199.46292 
   10000   -3199.7337   -3199.7337   -3276.4625   -3276.4625    296.94831    296.94831    59683.575    59683.575    -358.1588    -358.1588 
Loop time of 13.5086 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.396 ns/day, 3.752 hours/ns, 74.027 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.32      | 13.32      | 13.32      |   0.0 | 98.60
Neigh   | 0.021346   | 0.021346   | 0.021346   |   0.0 |  0.16
Comm    | 0.058794   | 0.058794   | 0.058794   |   0.0 |  0.44
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.097337   | 0.097337   | 0.097337   |   0.0 |  0.72
Other   |            | 0.01099    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110968 ave 110968 max 110968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110968
Ave neighs/atom = 55.484
Neighbor list builds = 1
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 = 292.046711220516, Press = -6.40250837996757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3199.7337   -3199.7337   -3276.4625   -3276.4625    296.94831    296.94831    59683.575    59683.575    -358.1588    -358.1588 
   11000   -3196.4911   -3196.4911   -3271.5348   -3271.5348    290.42678    290.42678    59739.916    59739.916   -606.18418   -606.18418 
Loop time of 13.1981 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.546 ns/day, 3.666 hours/ns, 75.768 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.845     | 12.845     | 12.845     |   0.0 | 97.32
Neigh   | 0.049395   | 0.049395   | 0.049395   |   0.0 |  0.37
Comm    | 0.025449   | 0.025449   | 0.025449   |   0.0 |  0.19
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24764    | 0.24764    | 0.24764    |   0.0 |  1.88
Other   |            | 0.03077    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110949 ave 110949 max 110949 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110949
Ave neighs/atom = 55.4745
Neighbor list builds = 9
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 = 292.516563532349, Press = -0.212583183517386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3196.4911   -3196.4911   -3271.5348   -3271.5348    290.42678    290.42678    59739.916    59739.916   -606.18418   -606.18418 
   12000   -3200.2684   -3200.2684   -3275.3802   -3275.3802    290.69014    290.69014    59533.511    59533.511    264.29945    264.29945 
Loop time of 12.466 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.931 ns/day, 3.463 hours/ns, 80.218 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    | 12.147     | 12.147     | 12.147     |   0.0 | 97.44
Neigh   | 0.026421   | 0.026421   | 0.026421   |   0.0 |  0.21
Comm    | 0.024804   | 0.024804   | 0.024804   |   0.0 |  0.20
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25648    | 0.25648    | 0.25648    |   0.0 |  2.06
Other   |            | 0.01094    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111046 ave 111046 max 111046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111046
Ave neighs/atom = 55.523
Neighbor list builds = 2
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 = 292.900657787074, Press = 1.5769316579221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3200.2684   -3200.2684   -3275.3802   -3275.3802    290.69014    290.69014    59533.511    59533.511    264.29945    264.29945 
   13000   -3193.9175   -3193.9175   -3272.9403   -3272.9403    305.82632    305.82632    59495.638    59495.638    519.67544    519.67544 
Loop time of 12.5538 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.882 ns/day, 3.487 hours/ns, 79.657 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.2       | 12.2       | 12.2       |   0.0 | 97.18
Neigh   | 0.070366   | 0.070366   | 0.070366   |   0.0 |  0.56
Comm    | 0.065711   | 0.065711   | 0.065711   |   0.0 |  0.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14708    | 0.14708    | 0.14708    |   0.0 |  1.17
Other   |            | 0.07098    |            |       |  0.57

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110787 ave 110787 max 110787 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110787
Ave neighs/atom = 55.3935
Neighbor list builds = 10
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 = 293.081624335412, Press = -2.67900166619226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3193.9175   -3193.9175   -3272.9403   -3272.9403    305.82632    305.82632    59495.638    59495.638    519.67544    519.67544 
   14000   -3200.1382   -3200.1382   -3275.8678   -3275.8678    293.08154    293.08154    59641.607    59641.607   -177.60186   -177.60186 
Loop time of 12.2077 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.077 ns/day, 3.391 hours/ns, 81.915 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    | 11.908     | 11.908     | 11.908     |   0.0 | 97.54
Neigh   | 0.019674   | 0.019674   | 0.019674   |   0.0 |  0.16
Comm    | 0.085323   | 0.085323   | 0.085323   |   0.0 |  0.70
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18404    | 0.18404    | 0.18404    |   0.0 |  1.51
Other   |            | 0.01078    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110997 ave 110997 max 110997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110997
Ave neighs/atom = 55.4985
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.287294570372, Press = -2.89813682129637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3200.1382   -3200.1382   -3275.8678   -3275.8678    293.08154    293.08154    59641.607    59641.607   -177.60186   -177.60186 
   15000    -3196.655    -3196.655   -3273.0928   -3273.0928    295.82228    295.82228    59653.686    59653.686   -187.52518   -187.52518 
Loop time of 12.4846 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.921 ns/day, 3.468 hours/ns, 80.099 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    | 12.259     | 12.259     | 12.259     |   0.0 | 98.19
Neigh   | 0.0033059  | 0.0033059  | 0.0033059  |   0.0 |  0.03
Comm    | 0.024651   | 0.024651   | 0.024651   |   0.0 |  0.20
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16686    | 0.16686    | 0.16686    |   0.0 |  1.34
Other   |            | 0.03101    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111090 ave 111090 max 111090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111090
Ave neighs/atom = 55.545
Neighbor list builds = 1
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 = 293.481029438705, Press = -1.25550849974699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -3196.655    -3196.655   -3273.0928   -3273.0928    295.82228    295.82228    59653.686    59653.686   -187.52518   -187.52518 
   16000   -3198.7572   -3198.7572   -3275.2446   -3275.2446    296.01438    296.01438    59589.089    59589.089    37.516589    37.516589 
Loop time of 12.3787 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.980 ns/day, 3.439 hours/ns, 80.784 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    | 12.186     | 12.186     | 12.186     |   0.0 | 98.44
Neigh   | 0.009985   | 0.009985   | 0.009985   |   0.0 |  0.08
Comm    | 0.025024   | 0.025024   | 0.025024   |   0.0 |  0.20
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1267     | 0.1267     | 0.1267     |   0.0 |  1.02
Other   |            | 0.03109    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111048 ave 111048 max 111048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111048
Ave neighs/atom = 55.524
Neighbor list builds = 3
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 = 293.427478182218, Press = -0.556664833980156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -3198.7572   -3198.7572   -3275.2446   -3275.2446    296.01438    296.01438    59589.089    59589.089    37.516589    37.516589 
   17000   -3198.6007   -3198.6007   -3273.0834   -3273.0834    288.25569    288.25569    59555.765    59555.765    236.83364    236.83364 
Loop time of 12.308 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.020 ns/day, 3.419 hours/ns, 81.248 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    | 12.103     | 12.103     | 12.103     |   0.0 | 98.34
Neigh   | 0.042328   | 0.042328   | 0.042328   |   0.0 |  0.34
Comm    | 0.025333   | 0.025333   | 0.025333   |   0.0 |  0.21
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12582    | 0.12582    | 0.12582    |   0.0 |  1.02
Other   |            | 0.01099    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111002 ave 111002 max 111002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111002
Ave neighs/atom = 55.501
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.43513113011, Press = -1.43690967257456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -3198.6007   -3198.6007   -3273.0834   -3273.0834    288.25569    288.25569    59555.765    59555.765    236.83364    236.83364 
   18000   -3199.0091   -3199.0091   -3276.1844   -3276.1844    298.67666    298.67666    59673.718    59673.718   -249.24671   -249.24671 
Loop time of 12.1558 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.108 ns/day, 3.377 hours/ns, 82.266 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.93      | 11.93      | 11.93      |   0.0 | 98.14
Neigh   | 0.024127   | 0.024127   | 0.024127   |   0.0 |  0.20
Comm    | 0.025105   | 0.025105   | 0.025105   |   0.0 |  0.21
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14596    | 0.14596    | 0.14596    |   0.0 |  1.20
Other   |            | 0.03073    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110946 ave 110946 max 110946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110946
Ave neighs/atom = 55.473
Neighbor list builds = 8
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 = 293.403614031104, Press = -3.03362027052495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -3199.0091   -3199.0091   -3276.1844   -3276.1844    298.67666    298.67666    59673.718    59673.718   -249.24671   -249.24671 
   19000   -3197.0124   -3197.0124   -3273.8795   -3273.8795    297.48373    297.48373    59781.726    59781.726   -678.54322   -678.54322 
Loop time of 12.0536 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.168 ns/day, 3.348 hours/ns, 82.963 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.769     | 11.769     | 11.769     |   0.0 | 97.64
Neigh   | 0.0025492  | 0.0025492  | 0.0025492  |   0.0 |  0.02
Comm    | 0.044214   | 0.044214   | 0.044214   |   0.0 |  0.37
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.22664    | 0.22664    | 0.22664    |   0.0 |  1.88
Other   |            | 0.01096    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111090 ave 111090 max 111090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111090
Ave neighs/atom = 55.545
Neighbor list builds = 1
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 = 293.602662104865, Press = -0.49434325132103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -3197.0124   -3197.0124   -3273.8795   -3273.8795    297.48373    297.48373    59781.726    59781.726   -678.54322   -678.54322 
   20000    -3197.231    -3197.231   -3274.8127   -3274.8127    300.24933    300.24933    59538.456    59538.456    250.94962    250.94962 
Loop time of 12.423 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.955 ns/day, 3.451 hours/ns, 80.496 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    | 12.06      | 12.06      | 12.06      |   0.0 | 97.08
Neigh   | 0.09824    | 0.09824    | 0.09824    |   0.0 |  0.79
Comm    | 0.065872   | 0.065872   | 0.065872   |   0.0 |  0.53
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18751    | 0.18751    | 0.18751    |   0.0 |  1.51
Other   |            | 0.01105    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111079 ave 111079 max 111079 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111079
Ave neighs/atom = 55.5395
Neighbor list builds = 12
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 = 293.542424114861, Press = 1.08297658385798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -3197.231    -3197.231   -3274.8127   -3274.8127    300.24933    300.24933    59538.456    59538.456    250.94962    250.94962 
   21000   -3200.6026   -3200.6026    -3275.835    -3275.835    291.15703    291.15703    59482.645    59482.645    451.02462    451.02462 
Loop time of 12.3198 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.013 ns/day, 3.422 hours/ns, 81.170 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.036     | 12.036     | 12.036     |   0.0 | 97.70
Neigh   | 0.019333   | 0.019333   | 0.019333   |   0.0 |  0.16
Comm    | 0.085527   | 0.085527   | 0.085527   |   0.0 |  0.69
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16766    | 0.16766    | 0.16766    |   0.0 |  1.36
Other   |            | 0.01096    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110926 ave 110926 max 110926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110926
Ave neighs/atom = 55.463
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.537427434283, Press = -1.05041968521346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -3200.6026   -3200.6026    -3275.835    -3275.835    291.15703    291.15703    59482.645    59482.645    451.02462    451.02462 
   22000   -3196.9065   -3196.9065   -3273.3461   -3273.3461    295.82908    295.82908    59599.493    59599.493    41.297459    41.297459 
Loop time of 12.4946 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.915 ns/day, 3.471 hours/ns, 80.035 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.142     | 12.142     | 12.142     |   0.0 | 97.18
Neigh   | 0.062923   | 0.062923   | 0.062923   |   0.0 |  0.50
Comm    | 0.10544    | 0.10544    | 0.10544    |   0.0 |  0.84
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.17269    | 0.17269    | 0.17269    |   0.0 |  1.38
Other   |            | 0.01104    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111109 ave 111109 max 111109 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111109
Ave neighs/atom = 55.5545
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.480876720425, Press = -1.60944052176938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -3196.9065   -3196.9065   -3273.3461   -3273.3461    295.82908    295.82908    59599.493    59599.493    41.297459    41.297459 
   23000   -3201.3787   -3201.3787    -3274.353    -3274.353    282.41806    282.41806    59641.332    59641.332   -166.03811   -166.03811 
Loop time of 12.274 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.039 ns/day, 3.409 hours/ns, 81.473 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.958     | 11.958     | 11.958     |   0.0 | 97.42
Neigh   | 0.023162   | 0.023162   | 0.023162   |   0.0 |  0.19
Comm    | 0.0647     | 0.0647     | 0.0647     |   0.0 |  0.53
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21735    | 0.21735    | 0.21735    |   0.0 |  1.77
Other   |            | 0.01111    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111047 ave 111047 max 111047 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111047
Ave neighs/atom = 55.5235
Neighbor list builds = 1
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 = 293.368368115095, Press = -0.850217168972199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -3201.3787   -3201.3787    -3274.353    -3274.353    282.41806    282.41806    59641.332    59641.332   -166.03811   -166.03811 
   24000   -3198.7111   -3198.7111   -3275.5335   -3275.5335    297.31042    297.31042     59662.83     59662.83   -242.36589   -242.36589 
Loop time of 12.4706 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.928 ns/day, 3.464 hours/ns, 80.188 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    | 12.19      | 12.19      | 12.19      |   0.0 | 97.75
Neigh   | 0.036583   | 0.036583   | 0.036583   |   0.0 |  0.29
Comm    | 0.025153   | 0.025153   | 0.025153   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20739    | 0.20739    | 0.20739    |   0.0 |  1.66
Other   |            | 0.01113    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111039 ave 111039 max 111039 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111039
Ave neighs/atom = 55.5195
Neighbor list builds = 5
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 = 293.298444035805, Press = -0.263332272912413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -3198.7111   -3198.7111   -3275.5335   -3275.5335    297.31042    297.31042     59662.83     59662.83   -242.36589   -242.36589 
   25000   -3194.8092   -3194.8092   -3274.1555   -3274.1555    307.07868    307.07868    59362.317    59362.317    1098.7188    1098.7188 
Loop time of 12.4836 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.921 ns/day, 3.468 hours/ns, 80.105 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.254     | 12.254     | 12.254     |   0.0 | 98.16
Neigh   | 0.006592   | 0.006592   | 0.006592   |   0.0 |  0.05
Comm    | 0.044827   | 0.044827   | 0.044827   |   0.0 |  0.36
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16738    | 0.16738    | 0.16738    |   0.0 |  1.34
Other   |            | 0.01118    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111128 ave 111128 max 111128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111128
Ave neighs/atom = 55.564
Neighbor list builds = 2
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 = 293.321030540444, Press = 0.737046295436896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -3194.8092   -3194.8092   -3274.1555   -3274.1555    307.07868    307.07868    59362.317    59362.317    1098.7188    1098.7188 
   26000   -3199.5306   -3199.5306   -3275.1123   -3275.1123    292.50882    292.50882    59500.727    59500.727    472.31836    472.31836 
Loop time of 12.6001 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.857 ns/day, 3.500 hours/ns, 79.365 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.335     | 12.335     | 12.335     |   0.0 | 97.89
Neigh   | 0.060845   | 0.060845   | 0.060845   |   0.0 |  0.48
Comm    | 0.045456   | 0.045456   | 0.045456   |   0.0 |  0.36
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14801    | 0.14801    | 0.14801    |   0.0 |  1.17
Other   |            | 0.01113    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111041 ave 111041 max 111041 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111041
Ave neighs/atom = 55.5205
Neighbor list builds = 9
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 = 293.359540931098, Press = -1.91508094641407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -3199.5306   -3199.5306   -3275.1123   -3275.1123    292.50882    292.50882    59500.727    59500.727    472.31836    472.31836 
   27000   -3195.6048   -3195.6048   -3271.5724   -3271.5724    294.00247    294.00247    59698.293    59698.293   -356.89425   -356.89425 
Loop time of 10.5838 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.163 ns/day, 2.940 hours/ns, 94.484 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.374     | 10.374     | 10.374     |   0.0 | 98.02
Neigh   | 0.026082   | 0.026082   | 0.026082   |   0.0 |  0.25
Comm    | 0.0447     | 0.0447     | 0.0447     |   0.0 |  0.42
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12766    | 0.12766    | 0.12766    |   0.0 |  1.21
Other   |            | 0.01101    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110943 ave 110943 max 110943 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110943
Ave neighs/atom = 55.4715
Neighbor list builds = 2
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 = 293.465458828622, Press = -1.41989393721405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -3195.6048   -3195.6048   -3271.5724   -3271.5724    294.00247    294.00247    59698.293    59698.293   -356.89425   -356.89425 
   28000   -3201.5982   -3201.5982   -3274.2436   -3274.2436    281.14546    281.14546    59651.593    59651.593   -262.22903   -262.22903 
Loop time of 10.6865 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.085 ns/day, 2.968 hours/ns, 93.576 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.414     | 10.414     | 10.414     |   0.0 | 97.45
Neigh   | 0.069508   | 0.069508   | 0.069508   |   0.0 |  0.65
Comm    | 0.025118   | 0.025118   | 0.025118   |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16709    | 0.16709    | 0.16709    |   0.0 |  1.56
Other   |            | 0.01076    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111060 ave 111060 max 111060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111060
Ave neighs/atom = 55.53
Neighbor list builds = 10
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 = 293.459152963031, Press = -0.179865443577718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -3201.5982   -3201.5982   -3274.2436   -3274.2436    281.14546    281.14546    59651.593    59651.593   -262.22903   -262.22903 
   29000   -3197.6941   -3197.6941   -3273.9692   -3273.9692    295.19253    295.19253    59535.648    59535.648    335.17887    335.17887 
Loop time of 12.2909 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.030 ns/day, 3.414 hours/ns, 81.361 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.04      | 12.04      | 12.04      |   0.0 | 97.96
Neigh   | 0.046239   | 0.046239   | 0.046239   |   0.0 |  0.38
Comm    | 0.045184   | 0.045184   | 0.045184   |   0.0 |  0.37
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14848    | 0.14848    | 0.14848    |   0.0 |  1.21
Other   |            | 0.0107     |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110949 ave 110949 max 110949 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110949
Ave neighs/atom = 55.4745
Neighbor list builds = 8
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 = 293.413246260267, Press = -0.178548034554907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -3197.6941   -3197.6941   -3273.9692   -3273.9692    295.19253    295.19253    59535.648    59535.648    335.17887    335.17887 
   30000   -3202.6624   -3202.6624   -3277.7328   -3277.7328    290.53021    290.53021    59481.855    59481.855       470.13       470.13 
Loop time of 11.4457 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.549 ns/day, 3.179 hours/ns, 87.369 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.136     | 11.136     | 11.136     |   0.0 | 97.30
Neigh   | 0.0059829  | 0.0059829  | 0.0059829  |   0.0 |  0.05
Comm    | 0.084632   | 0.084632   | 0.084632   |   0.0 |  0.74
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18742    | 0.18742    | 0.18742    |   0.0 |  1.64
Other   |            | 0.03121    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111034 ave 111034 max 111034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111034
Ave neighs/atom = 55.517
Neighbor list builds = 2
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 = 293.328279579332, Press = -1.30005020380102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -3202.6624   -3202.6624   -3277.7328   -3277.7328    290.53021    290.53021    59481.855    59481.855       470.13       470.13 
   31000   -3197.7854   -3197.7854   -3274.8475   -3274.8475    298.23849    298.23849    59810.616    59810.616   -827.29755   -827.29755 
Loop time of 11.7951 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.325 ns/day, 3.276 hours/ns, 84.781 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.561     | 11.561     | 11.561     |   0.0 | 98.02
Neigh   | 0.058641   | 0.058641   | 0.058641   |   0.0 |  0.50
Comm    | 0.026924   | 0.026924   | 0.026924   |   0.0 |  0.23
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1375     | 0.1375     | 0.1375     |   0.0 |  1.17
Other   |            | 0.01065    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    110885 ave 110885 max 110885 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110885
Ave neighs/atom = 55.4425
Neighbor list builds = 12
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 = 293.27601685674, Press = -1.70956646345223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -3197.7854   -3197.7854   -3274.8475   -3274.8475    298.23849    298.23849    59810.616    59810.616   -827.29755   -827.29755 
   32000   -3206.5997   -3206.5997    -3279.505    -3279.505    282.15112    282.15112    59683.801    59683.801   -483.22523   -483.22523 
Loop time of 10.2073 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.465 ns/day, 2.835 hours/ns, 97.970 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8709     | 9.8709     | 9.8709     |   0.0 | 96.70
Neigh   | 0.033178   | 0.033178   | 0.033178   |   0.0 |  0.33
Comm    | 0.025423   | 0.025423   | 0.025423   |   0.0 |  0.25
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.26688    | 0.26688    | 0.26688    |   0.0 |  2.61
Other   |            | 0.01087    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    111107 ave 111107 max 111107 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111107
Ave neighs/atom = 55.5535
Neighbor list builds = 10
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
59601.784457126

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0