# 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 5.559938663989308*${_u_distance}
variable latticeconst_converted equal 5.559938663989308*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.55993866398931
Lattice spacing in x,y,z = 5.55994 5.55994 5.55994
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.5994 55.5994 55.5994)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000519037 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ca
mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 171873.927712051    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*1*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 171873.927712051*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 171873.927712051 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 = 18.8661
  ghost atom cutoff = 18.8661
  binsize = 9.43305, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 18.8661
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7283.8462   -7283.8462   -7425.0405   -7425.0405       273.15       273.15    171873.93    171873.93     877.4578     877.4578 
    1000   -7129.2108   -7129.2108   -7272.5871   -7272.5871    277.37116    277.37116    175221.27    175221.27    8.8810642    8.8810642 
Loop time of 132.334 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.759 hours/ns, 7.557 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    | 131.36     | 131.36     | 131.36     |   0.0 | 99.26
Neigh   | 0.45314    | 0.45314    | 0.45314    |   0.0 |  0.34
Comm    | 0.10552    | 0.10552    | 0.10552    |   0.0 |  0.08
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.35601    | 0.35601    | 0.35601    |   0.0 |  0.27
Other   |            | 0.06384    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55338e+06 ave 2.55338e+06 max 2.55338e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553378
Ave neighs/atom = 638.345
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7129.2108   -7129.2108   -7272.5871   -7272.5871    277.37116    277.37116    175221.27    175221.27    8.8810642    8.8810642 
    2000   -7147.2828   -7147.2828   -7284.4818   -7284.4818    265.42068    265.42068    175118.43    175118.43     -134.597     -134.597 
Loop time of 129.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.668 ns/day, 35.951 hours/ns, 7.727 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    | 127.85     | 127.85     | 127.85     |   0.0 | 98.78
Neigh   | 1.0022     | 1.0022     | 1.0022     |   0.0 |  0.77
Comm    | 0.16909    | 0.16909    | 0.16909    |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3789     | 0.3789     | 0.3789     |   0.0 |  0.29
Other   |            | 0.02375    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55532e+06 ave 2.55532e+06 max 2.55532e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555324
Ave neighs/atom = 638.831
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7147.2828   -7147.2828   -7284.4818   -7284.4818    265.42068    265.42068    175118.43    175118.43     -134.597     -134.597 
    3000   -7132.1606   -7132.1606   -7276.0072   -7276.0072    278.28098    278.28098    175239.63    175239.63   -64.275695   -64.275695 
Loop time of 121.229 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.713 ns/day, 33.675 hours/ns, 8.249 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.89     | 119.89     | 119.89     |   0.0 | 98.90
Neigh   | 0.6564     | 0.6564     | 0.6564     |   0.0 |  0.54
Comm    | 0.25903    | 0.25903    | 0.25903    |   0.0 |  0.21
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.37703    | 0.37703    | 0.37703    |   0.0 |  0.31
Other   |            | 0.04361    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55826e+06 ave 2.55826e+06 max 2.55826e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558258
Ave neighs/atom = 639.564
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7132.1606   -7132.1606   -7276.0072   -7276.0072    278.28098    278.28098    175239.63    175239.63   -64.275695   -64.275695 
    4000   -7142.5343   -7142.5343   -7282.1503   -7282.1503    270.09664    270.09664    174917.71    174917.71    111.09203    111.09203 
Loop time of 119.589 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.219 hours/ns, 8.362 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    | 118.08     | 118.08     | 118.08     |   0.0 | 98.74
Neigh   | 0.87632    | 0.87632    | 0.87632    |   0.0 |  0.73
Comm    | 0.30922    | 0.30922    | 0.30922    |   0.0 |  0.26
Output  | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 |   0.0 |  0.00
Modify  | 0.29675    | 0.29675    | 0.29675    |   0.0 |  0.25
Other   |            | 0.02374    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55706e+06 ave 2.55706e+06 max 2.55706e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2557058
Ave neighs/atom = 639.264
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7142.5343   -7142.5343   -7282.1503   -7282.1503    270.09664    270.09664    174917.71    174917.71    111.09203    111.09203 
    5000   -7137.0084   -7137.0084    -7277.252    -7277.252    271.31078    271.31078     174898.6     174898.6    196.59978    196.59978 
Loop time of 119.495 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.193 hours/ns, 8.369 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    | 117.97     | 117.97     | 117.97     |   0.0 | 98.73
Neigh   | 1.0171     | 1.0171     | 1.0171     |   0.0 |  0.85
Comm    | 0.18929    | 0.18929    | 0.18929    |   0.0 |  0.16
Output  | 0.013258   | 0.013258   | 0.013258   |   0.0 |  0.01
Modify  | 0.27668    | 0.27668    | 0.27668    |   0.0 |  0.23
Other   |            | 0.02342    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55567e+06 ave 2.55567e+06 max 2.55567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555666
Ave neighs/atom = 638.917
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 = 270.044656519875, Press = 4.90364977748554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7137.0084   -7137.0084    -7277.252    -7277.252    271.31078    271.31078     174898.6     174898.6    196.59978    196.59978 
    6000   -7139.7844   -7139.7844   -7278.1101   -7278.1101    267.60046    267.60046    175175.55    175175.55   -80.745196   -80.745196 
Loop time of 119.264 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.724 ns/day, 33.129 hours/ns, 8.385 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    | 117.69     | 117.69     | 117.69     |   0.0 | 98.68
Neigh   | 1.0431     | 1.0431     | 1.0431     |   0.0 |  0.87
Comm    | 0.1682     | 0.1682     | 0.1682     |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32076    | 0.32076    | 0.32076    |   0.0 |  0.27
Other   |            | 0.04321    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55516e+06 ave 2.55516e+06 max 2.55516e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555162
Ave neighs/atom = 638.79
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 = 273.684410650362, Press = -10.6149444358787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7139.7844   -7139.7844   -7278.1101   -7278.1101    267.60046    267.60046    175175.55    175175.55   -80.745196   -80.745196 
    7000   -7136.2627   -7136.2627   -7277.1221   -7277.1221    272.50211    272.50211    175521.61    175521.61   -378.29664   -378.29664 
Loop time of 129.747 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.041 hours/ns, 7.707 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.31     | 128.31     | 128.31     |   0.0 | 98.89
Neigh   | 0.90743    | 0.90743    | 0.90743    |   0.0 |  0.70
Comm    | 0.21016    | 0.21016    | 0.21016    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30021    | 0.30021    | 0.30021    |   0.0 |  0.23
Other   |            | 0.02322    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55202e+06 ave 2.55202e+06 max 2.55202e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552018
Ave neighs/atom = 638.005
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 = 273.124305760637, Press = 2.66534296496294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7136.2627   -7136.2627   -7277.1221   -7277.1221    272.50211    272.50211    175521.61    175521.61   -378.29664   -378.29664 
    8000   -7138.8403   -7138.8403   -7280.0253   -7280.0253    273.13183    273.13183    175072.04    175072.04    3.6780103    3.6780103 
Loop time of 140.403 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.001 hours/ns, 7.122 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.65     | 138.65     | 138.65     |   0.0 | 98.75
Neigh   | 1.1981     | 1.1981     | 1.1981     |   0.0 |  0.85
Comm    | 0.2086     | 0.2086     | 0.2086     |   0.0 |  0.15
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29979    | 0.29979    | 0.29979    |   0.0 |  0.21
Other   |            | 0.04356    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.56006e+06 ave 2.56006e+06 max 2.56006e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2560064
Ave neighs/atom = 640.016
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 = 273.461885655987, Press = 4.82914952624298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7138.8403   -7138.8403   -7280.0253   -7280.0253    273.13183    273.13183    175072.04    175072.04    3.6780103    3.6780103 
    9000     -7137.93     -7137.93   -7278.3405   -7278.3405    271.63373    271.63373    174901.54    174901.54    183.35257    183.35257 
Loop time of 137.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.167 hours/ns, 7.278 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.82     | 135.82     | 135.82     |   0.0 | 98.85
Neigh   | 1.0449     | 1.0449     | 1.0449     |   0.0 |  0.76
Comm    | 0.1678     | 0.1678     | 0.1678     |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29889    | 0.29889    | 0.29889    |   0.0 |  0.22
Other   |            | 0.06326    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55496e+06 ave 2.55496e+06 max 2.55496e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554964
Ave neighs/atom = 638.741
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 = 273.347111733345, Press = 1.02322895979253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -7137.93     -7137.93   -7278.3405   -7278.3405    271.63373    271.63373    174901.54    174901.54    183.35257    183.35257 
   10000   -7139.0405   -7139.0405   -7281.1452   -7281.1452    274.91125    274.91125    175049.99    175049.99    8.3187899    8.3187899 
Loop time of 136.742 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.632 ns/day, 37.984 hours/ns, 7.313 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.04     | 135.04     | 135.04     |   0.0 | 98.75
Neigh   | 1.2612     | 1.2612     | 1.2612     |   0.0 |  0.92
Comm    | 0.19837    | 0.19837    | 0.19837    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22014    | 0.22014    | 0.22014    |   0.0 |  0.16
Other   |            | 0.02323    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.5549e+06 ave 2.5549e+06 max 2.5549e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554898
Ave neighs/atom = 638.725
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 = 273.258662111807, Press = -0.386106186072265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7139.0405   -7139.0405   -7281.1452   -7281.1452    274.91125    274.91125    175049.99    175049.99    8.3187899    8.3187899 
   11000   -7134.4496   -7134.4496    -7275.427    -7275.427    272.73033    272.73033    175219.61    175219.61   -57.579047   -57.579047 
Loop time of 128.613 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.672 ns/day, 35.726 hours/ns, 7.775 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.75     | 126.75     | 126.75     |   0.0 | 98.55
Neigh   | 1.0921     | 1.0921     | 1.0921     |   0.0 |  0.85
Comm    | 0.24813    | 0.24813    | 0.24813    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46201    | 0.46201    | 0.46201    |   0.0 |  0.36
Other   |            | 0.06332    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55406e+06 ave 2.55406e+06 max 2.55406e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554056
Ave neighs/atom = 638.514
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 = 273.301969782801, Press = 0.527067873152675
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7134.4496   -7134.4496    -7275.427    -7275.427    272.73033    272.73033    175219.61    175219.61   -57.579047   -57.579047 
   12000   -7138.1402   -7138.1402   -7279.8711   -7279.8711    274.18794    274.18794    175070.29    175070.29    16.293662    16.293662 
Loop time of 110.007 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.785 ns/day, 30.558 hours/ns, 9.090 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.59     | 108.59     | 108.59     |   0.0 | 98.71
Neigh   | 0.94208    | 0.94208    | 0.94208    |   0.0 |  0.86
Comm    | 0.18821    | 0.18821    | 0.18821    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26015    | 0.26015    | 0.26015    |   0.0 |  0.24
Other   |            | 0.02349    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55844e+06 ave 2.55844e+06 max 2.55844e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558440
Ave neighs/atom = 639.61
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 = 273.350936837451, Press = 1.4396939691226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7138.1402   -7138.1402   -7279.8711   -7279.8711    274.18794    274.18794    175070.29    175070.29    16.293662    16.293662 
   13000   -7141.0176   -7141.0176   -7281.3745   -7281.3745    271.53008    271.53008    174727.19    174727.19    297.34625    297.34625 
Loop time of 121.396 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.712 ns/day, 33.721 hours/ns, 8.238 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.02     | 120.02     | 120.02     |   0.0 | 98.87
Neigh   | 0.78713    | 0.78713    | 0.78713    |   0.0 |  0.65
Comm    | 0.21832    | 0.21832    | 0.21832    |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30093    | 0.30093    | 0.30093    |   0.0 |  0.25
Other   |            | 0.06585    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55205e+06 ave 2.55205e+06 max 2.55205e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552054
Ave neighs/atom = 638.014
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 = 273.251171138527, Press = 0.836982906747207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7141.0176   -7141.0176   -7281.3745   -7281.3745    271.53008    271.53008    174727.19    174727.19    297.34625    297.34625 
   14000     -7142.83     -7142.83   -7283.8423   -7283.8423    272.79776    272.79776     174834.4     174834.4    172.42051    172.42051 
Loop time of 129.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.031 hours/ns, 7.710 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    | 127.9      | 127.9      | 127.9      |   0.0 | 98.61
Neigh   | 1.1918     | 1.1918     | 1.1918     |   0.0 |  0.92
Comm    | 0.25807    | 0.25807    | 0.25807    |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33297    | 0.33297    | 0.33297    |   0.0 |  0.26
Other   |            | 0.02327    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55139e+06 ave 2.55139e+06 max 2.55139e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551392
Ave neighs/atom = 637.848
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 = 273.149060087276, Press = -1.04979933721775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000     -7142.83     -7142.83   -7283.8423   -7283.8423    272.79776    272.79776     174834.4     174834.4    172.42051    172.42051 
   15000    -7139.336    -7139.336   -7281.0396   -7281.0396    274.13532    274.13532    175325.12    175325.12   -245.53872   -245.53872 
Loop time of 123.588 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.330 hours/ns, 8.091 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.89     | 121.89     | 121.89     |   0.0 | 98.63
Neigh   | 0.99748    | 0.99748    | 0.99748    |   0.0 |  0.81
Comm    | 0.25207    | 0.25207    | 0.25207    |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32109    | 0.32109    | 0.32109    |   0.0 |  0.26
Other   |            | 0.1239     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55167e+06 ave 2.55167e+06 max 2.55167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551670
Ave neighs/atom = 637.918
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 = 273.186323418799, Press = -0.555876340777977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -7139.336    -7139.336   -7281.0396   -7281.0396    274.13532    274.13532    175325.12    175325.12   -245.53872   -245.53872 
   16000   -7140.6459   -7140.6459   -7281.0866   -7281.0866    271.69192    271.69192    175159.78    175159.78   -102.71356   -102.71356 
Loop time of 137.661 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.628 ns/day, 38.239 hours/ns, 7.264 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.23     | 136.23     | 136.23     |   0.0 | 98.96
Neigh   | 0.76833    | 0.76833    | 0.76833    |   0.0 |  0.56
Comm    | 0.2149     | 0.2149     | 0.2149     |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38797    | 0.38797    | 0.38797    |   0.0 |  0.28
Other   |            | 0.06368    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55402e+06 ave 2.55402e+06 max 2.55402e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554016
Ave neighs/atom = 638.504
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 = 273.137833209761, Press = 0.584710220051386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7140.6459   -7140.6459   -7281.0866   -7281.0866    271.69192    271.69192    175159.78    175159.78   -102.71356   -102.71356 
   17000    -7137.426    -7137.426   -7278.9575   -7278.9575    273.80223    273.80223    175073.38    175073.38    13.605626    13.605626 
Loop time of 149.716 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.588 hours/ns, 6.679 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.84     | 147.84     | 147.84     |   0.0 | 98.74
Neigh   | 1.1831     | 1.1831     | 1.1831     |   0.0 |  0.79
Comm    | 0.23177    | 0.23177    | 0.23177    |   0.0 |  0.15
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.44105    | 0.44105    | 0.44105    |   0.0 |  0.29
Other   |            | 0.02352    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.5565e+06 ave 2.5565e+06 max 2.5565e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2556500
Ave neighs/atom = 639.125
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 = 273.07584511354, Press = 0.438260117874823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -7137.426    -7137.426   -7278.9575   -7278.9575    273.80223    273.80223    175073.38    175073.38    13.605626    13.605626 
   18000   -7138.7244   -7138.7244    -7278.743    -7278.743    270.87545    270.87545     175027.7     175027.7    48.607712    48.607712 
Loop time of 151.44 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.571 ns/day, 42.067 hours/ns, 6.603 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.35     | 149.35     | 149.35     |   0.0 | 98.62
Neigh   | 1.2845     | 1.2845     | 1.2845     |   0.0 |  0.85
Comm    | 0.16887    | 0.16887    | 0.16887    |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.57255    | 0.57255    | 0.57255    |   0.0 |  0.38
Other   |            | 0.06359    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55596e+06 ave 2.55596e+06 max 2.55596e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555964
Ave neighs/atom = 638.991
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 = 273.18753294357, Press = 0.313593302939113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7138.7244   -7138.7244    -7278.743    -7278.743    270.87545    270.87545     175027.7     175027.7    48.607712    48.607712 
   19000   -7136.5239   -7136.5239   -7282.0825   -7282.0825    281.59302    281.59302     175018.8     175018.8    42.457828    42.457828 
Loop time of 147.772 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.585 ns/day, 41.048 hours/ns, 6.767 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    | 145.84     | 145.84     | 145.84     |   0.0 | 98.69
Neigh   | 1.1426     | 1.1426     | 1.1426     |   0.0 |  0.77
Comm    | 0.26843    | 0.26843    | 0.26843    |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46098    | 0.46098    | 0.46098    |   0.0 |  0.31
Other   |            | 0.06336    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55485e+06 ave 2.55485e+06 max 2.55485e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554852
Ave neighs/atom = 638.713
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"
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
175083.88977732

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0