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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.073718130588532*${_u_distance}
variable latticeconst_converted equal 4.073718130588532*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07371813058853
Lattice spacing in x,y,z = 4.07372 4.07372 4.07372
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7372 40.7372 40.7372)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000462055 secs

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

# specify which KIM Model to use
pair_style    kim EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67604.0832326439    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67604.0832326439/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67604.0832326439/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67604.0832326439/(1*1*${_u_distance})
variable      V0_metal equal 67604.0832326439/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67604.0832326439*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67604.0832326439 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 9.2864
  ghost atom cutoff = 9.2864
  binsize = 4.6432, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.2864
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12126.964   -12126.964   -12268.158   -12268.158       273.15       273.15    67604.083    67604.083    2230.8018    2230.8018 
    1000   -11962.962   -11962.962   -12113.012   -12113.012    290.28091    290.28091    69443.066    69443.066     570.5956     570.5956 
Loop time of 59.0209 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.464 ns/day, 16.395 hours/ns, 16.943 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    | 58.523     | 58.523     | 58.523     |   0.0 | 99.16
Neigh   | 0.041986   | 0.041986   | 0.041986   |   0.0 |  0.07
Comm    | 0.074032   | 0.074032   | 0.074032   |   0.0 |  0.13
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.36002    | 0.36002    | 0.36002    |   0.0 |  0.61
Other   |            | 0.02129    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  773856 ave 773856 max 773856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 773856
Ave neighs/atom = 193.464
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11962.962   -11962.962   -12113.012   -12113.012    290.28091    290.28091    69443.066    69443.066     570.5956     570.5956 
    2000   -11979.715   -11979.715    -12120.11    -12120.11    271.60362    271.60362    69437.198    69437.198   -36.090911   -36.090911 
Loop time of 59.6706 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.448 ns/day, 16.575 hours/ns, 16.759 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.015     | 59.015     | 59.015     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20537    | 0.20537    | 0.20537    |   0.0 |  0.34
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.42807    | 0.42807    | 0.42807    |   0.0 |  0.72
Other   |            | 0.02197    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774570 ave 774570 max 774570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774570
Ave neighs/atom = 193.643
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11979.715   -11979.715    -12120.11    -12120.11    271.60362    271.60362    69437.198    69437.198   -36.090911   -36.090911 
    3000   -11973.642   -11973.642   -12116.714   -12116.714    276.78067    276.78067    69484.318    69484.318   -17.343355   -17.343355 
Loop time of 54.388 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.589 ns/day, 15.108 hours/ns, 18.386 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.924     | 53.924     | 53.924     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053866   | 0.053866   | 0.053866   |   0.0 |  0.10
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.34809    | 0.34809    | 0.34809    |   0.0 |  0.64
Other   |            | 0.06198    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774936 ave 774936 max 774936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774936
Ave neighs/atom = 193.734
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11973.642   -11973.642   -12116.714   -12116.714    276.78067    276.78067    69484.318    69484.318   -17.343355   -17.343355 
    4000   -11974.716   -11974.716   -12117.479   -12117.479    276.18324    276.18324    69502.302    69502.302   -180.66381   -180.66381 
Loop time of 53.7616 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.607 ns/day, 14.934 hours/ns, 18.601 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    | 53.303     | 53.303     | 53.303     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056745   | 0.056745   | 0.056745   |   0.0 |  0.11
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.37948    | 0.37948    | 0.37948    |   0.0 |  0.71
Other   |            | 0.02211    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774524 ave 774524 max 774524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774524
Ave neighs/atom = 193.631
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11974.716   -11974.716   -12117.479   -12117.479    276.18324    276.18324    69502.302    69502.302   -180.66381   -180.66381 
    5000   -11976.362   -11976.362   -12117.826   -12117.826    273.67216    273.67216    69471.633    69471.633   -20.236029   -20.236029 
Loop time of 62.7013 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.417 hours/ns, 15.949 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.095     | 62.095     | 62.095     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15479    | 0.15479    | 0.15479    |   0.0 |  0.25
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.38973    | 0.38973    | 0.38973    |   0.0 |  0.62
Other   |            | 0.06189    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774404 ave 774404 max 774404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774404
Ave neighs/atom = 193.601
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 = 274.898405849712, Press = -107.745425031394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11976.362   -11976.362   -12117.826   -12117.826    273.67216    273.67216    69471.633    69471.633   -20.236029   -20.236029 
    6000    -11974.49    -11974.49    -12116.32    -12116.32    274.38012    274.38012    69452.851    69452.851     241.0285     241.0285 
Loop time of 64.2777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.855 hours/ns, 15.557 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.64      | 63.64      | 63.64      |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17569    | 0.17569    | 0.17569    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41995    | 0.41995    | 0.41995    |   0.0 |  0.65
Other   |            | 0.04216    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774510 ave 774510 max 774510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774510
Ave neighs/atom = 193.627
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 = 272.569733386423, Press = 23.6330078239104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -11974.49    -11974.49    -12116.32    -12116.32    274.38012    274.38012    69452.851    69452.851     241.0285     241.0285 
    7000   -11975.707   -11975.707    -12116.54    -12116.54    272.45019    272.45019    69478.305    69478.305    89.038022    89.038022 
Loop time of 64.1272 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.813 hours/ns, 15.594 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.436     | 63.436     | 63.436     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11546    | 0.11546    | 0.11546    |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53342    | 0.53342    | 0.53342    |   0.0 |  0.83
Other   |            | 0.04181    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774708 ave 774708 max 774708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774708
Ave neighs/atom = 193.677
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 = 273.234752492448, Press = 12.3971742204633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11975.707   -11975.707    -12116.54    -12116.54    272.45019    272.45019    69478.305    69478.305    89.038022    89.038022 
    8000   -11972.884   -11972.884   -12114.082   -12114.082    273.15776    273.15776    69532.682    69532.682      -213.13      -213.13 
Loop time of 59.862 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.443 ns/day, 16.628 hours/ns, 16.705 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    | 59.292     | 59.292     | 59.292     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13474    | 0.13474    | 0.13474    |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39313    | 0.39313    | 0.39313    |   0.0 |  0.66
Other   |            | 0.04182    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774672 ave 774672 max 774672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774672
Ave neighs/atom = 193.668
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 = 272.999215979535, Press = 13.9274207806856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11972.884   -11972.884   -12114.082   -12114.082    273.15776    273.15776    69532.682    69532.682      -213.13      -213.13 
    9000    -11975.41    -11975.41   -12117.455   -12117.455    274.79628    274.79628    69527.693    69527.693   -379.15849   -379.15849 
Loop time of 56.2846 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.535 ns/day, 15.635 hours/ns, 17.767 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.724     | 55.724     | 55.724     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12536    | 0.12536    | 0.12536    |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39276    | 0.39276    | 0.39276    |   0.0 |  0.70
Other   |            | 0.04199    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  773936 ave 773936 max 773936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 773936
Ave neighs/atom = 193.484
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.953676229543, Press = 3.98327957870575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -11975.41    -11975.41   -12117.455   -12117.455    274.79628    274.79628    69527.693    69527.693   -379.15849   -379.15849 
   10000   -11971.475   -11971.475    -12115.86    -12115.86    279.32342    279.32342    69527.763    69527.763   -219.26063   -219.26063 
Loop time of 55.8237 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.548 ns/day, 15.507 hours/ns, 17.914 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.364     | 55.364     | 55.364     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10456    | 0.10456    | 0.10456    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3333     | 0.3333     | 0.3333     |   0.0 |  0.60
Other   |            | 0.02185    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774208 ave 774208 max 774208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774208
Ave neighs/atom = 193.552
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 = 273.15232886266, Press = -1.391922687456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11971.475   -11971.475    -12115.86    -12115.86    279.32342    279.32342    69527.763    69527.763   -219.26063   -219.26063 
   11000   -11976.786   -11976.786   -12117.453   -12117.453    272.12855    272.12855    69465.977    69465.977    38.015362    38.015362 
Loop time of 54.3256 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.590 ns/day, 15.090 hours/ns, 18.408 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    | 53.493     | 53.493     | 53.493     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21789    | 0.21789    | 0.21789    |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.56119    | 0.56119    | 0.56119    |   0.0 |  1.03
Other   |            | 0.05301    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774238 ave 774238 max 774238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774238
Ave neighs/atom = 193.56
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 = 273.259505428708, Press = -0.288424114114307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11976.786   -11976.786   -12117.453   -12117.453    272.12855    272.12855    69465.977    69465.977    38.015362    38.015362 
   12000   -11974.508   -11974.508   -12117.385   -12117.385    276.40394    276.40394    69383.187    69383.187    675.09799    675.09799 
Loop time of 52.0523 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.660 ns/day, 14.459 hours/ns, 19.211 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.625     | 51.625     | 51.625     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10342    | 0.10342    | 0.10342    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3019     | 0.3019     | 0.3019     |   0.0 |  0.58
Other   |            | 0.02195    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774492 ave 774492 max 774492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774492
Ave neighs/atom = 193.623
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 = 273.361663194535, Press = 0.68436461081055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11974.508   -11974.508   -12117.385   -12117.385    276.40394    276.40394    69383.187    69383.187    675.09799    675.09799 
   13000   -11975.112   -11975.112   -12116.498   -12116.498    273.52037    273.52037    69364.332    69364.332    823.40742    823.40742 
Loop time of 49.2388 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.755 ns/day, 13.677 hours/ns, 20.309 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.658     | 48.658     | 48.658     |   0.0 | 98.82
Neigh   | 0.025871   | 0.025871   | 0.025871   |   0.0 |  0.05
Comm    | 0.05523    | 0.05523    | 0.05523    |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43731    | 0.43731    | 0.43731    |   0.0 |  0.89
Other   |            | 0.06205    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  772820 ave 772820 max 772820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 772820
Ave neighs/atom = 193.205
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 = 273.376126240538, Press = 3.85559214616464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11975.112   -11975.112   -12116.498   -12116.498    273.52037    273.52037    69364.332    69364.332    823.40742    823.40742 
   14000   -11972.519   -11972.519   -12115.081   -12115.081    275.79618    275.79618    69486.391    69486.391    17.197944    17.197944 
Loop time of 48.4711 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.783 ns/day, 13.464 hours/ns, 20.631 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.922     | 47.922     | 47.922     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094868   | 0.094868   | 0.094868   |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39239    | 0.39239    | 0.39239    |   0.0 |  0.81
Other   |            | 0.06223    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  775610 ave 775610 max 775610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 775610
Ave neighs/atom = 193.903
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 = 273.35552289014, Press = 1.90189041218605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11972.519   -11972.519   -12115.081   -12115.081    275.79618    275.79618    69486.391    69486.391    17.197944    17.197944 
   15000   -11978.459   -11978.459   -12119.761   -12119.761    273.35875    273.35875    69436.676    69436.676    149.19619    149.19619 
Loop time of 49.5644 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.743 ns/day, 13.768 hours/ns, 20.176 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    | 49.196     | 49.196     | 49.196     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07463    | 0.07463    | 0.07463    |   0.0 |  0.15
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.27177    | 0.27177    | 0.27177    |   0.0 |  0.55
Other   |            | 0.02173    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774452 ave 774452 max 774452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774452
Ave neighs/atom = 193.613
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 = 273.285933436614, Press = 0.927023743066632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11978.459   -11978.459   -12119.761   -12119.761    273.35875    273.35875    69436.676    69436.676    149.19619    149.19619 
   16000   -11971.816   -11971.816   -12110.938   -12110.938    269.14102    269.14102    69521.843    69521.843    9.9692785    9.9692785 
Loop time of 48.5879 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.778 ns/day, 13.497 hours/ns, 20.581 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.148     | 48.148     | 48.148     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11491    | 0.11491    | 0.11491    |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28321    | 0.28321    | 0.28321    |   0.0 |  0.58
Other   |            | 0.04192    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  775050 ave 775050 max 775050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 775050
Ave neighs/atom = 193.762
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 = 273.222458828116, Press = -0.229776557907331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11971.816   -11971.816   -12110.938   -12110.938    269.14102    269.14102    69521.843    69521.843    9.9692785    9.9692785 
   17000   -11974.177   -11974.177   -12118.155   -12118.155    278.53501    278.53501    69497.914    69497.914   -212.58786   -212.58786 
Loop time of 45.3531 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.905 ns/day, 12.598 hours/ns, 22.049 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.894     | 44.894     | 44.894     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10467    | 0.10467    | 0.10467    |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33169    | 0.33169    | 0.33169    |   0.0 |  0.73
Other   |            | 0.02218    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774276 ave 774276 max 774276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774276
Ave neighs/atom = 193.569
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 = 273.196177364534, Press = -1.65834295958956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11974.177   -11974.177   -12118.155   -12118.155    278.53501    278.53501    69497.914    69497.914   -212.58786   -212.58786 
   18000   -11975.782   -11975.782    -12117.79    -12117.79    274.72513    274.72513    69422.701    69422.701    312.85913    312.85913 
Loop time of 44.0046 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.963 ns/day, 12.223 hours/ns, 22.725 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.625     | 43.625     | 43.625     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074286   | 0.074286   | 0.074286   |   0.0 |  0.17
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28346    | 0.28346    | 0.28346    |   0.0 |  0.64
Other   |            | 0.02163    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774524 ave 774524 max 774524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774524
Ave neighs/atom = 193.631
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 = 273.14742014034, Press = -2.58070877937385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11975.782   -11975.782    -12117.79    -12117.79    274.72513    274.72513    69422.701    69422.701    312.85913    312.85913 
   19000   -11979.064   -11979.064   -12119.147   -12119.147    271.00028    271.00028    69352.375    69352.375    630.86195    630.86195 
Loop time of 48.9605 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.765 ns/day, 13.600 hours/ns, 20.425 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.515     | 48.515     | 48.515     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11414    | 0.11414    | 0.11414    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28959    | 0.28959    | 0.28959    |   0.0 |  0.59
Other   |            | 0.04151    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  775156 ave 775156 max 775156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 775156
Ave neighs/atom = 193.789
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 = 272.994542561476, Press = -0.623311966739131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11979.064   -11979.064   -12119.147   -12119.147    271.00028    271.00028    69352.375    69352.375    630.86195    630.86195 
   20000   -11974.796   -11974.796   -12115.507   -12115.507    272.21481    272.21481     69382.78     69382.78    687.01809    687.01809 
Loop time of 50.1487 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.723 ns/day, 13.930 hours/ns, 19.941 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    | 49.639     | 49.639     | 49.639     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13401    | 0.13401    | 0.13401    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31376    | 0.31376    | 0.31376    |   0.0 |  0.63
Other   |            | 0.06167    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776000 ave 776000 max 776000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776000
Ave neighs/atom = 194
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
69481.2038463059

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0