# 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 2.999911978840828*${_u_distance}
variable latticeconst_converted equal 2.999911978840828*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.99991197884083
Lattice spacing in x,y,z = 2.99991 2.99991 2.99991
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (29.9991 29.9991 29.9991)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000296116 secs

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_971529344487_000-files/b'library.VNiTi_maisel.meam' V Ni Ti ./SM_971529344487_000-files/b'VNiTi_maisel.meam' V
mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 26997.6234984313    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 26997.6234984313/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 26997.6234984313/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 26997.6234984313/(1*1*${_u_distance})
variable      V0_metal equal 26997.6234984313/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 26997.6234984313*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 26997.6234984313 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10524.253   -10524.253       -10600       -10600       293.15       293.15    26997.623    26997.623    2996.8102    2996.8102 
    1000   -10449.155   -10449.155   -10521.632   -10521.632    280.49496    280.49496    27183.128    27183.128   -294.05217   -294.05217 
Loop time of 125.633 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.688 ns/day, 34.898 hours/ns, 7.960 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.15     | 125.15     | 125.15     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085688   | 0.085688   | 0.085688   |   0.0 |  0.07
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.36991    | 0.36991    | 0.36991    |   0.0 |  0.29
Other   |            | 0.03165    |            |       |  0.03

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
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10449.155   -10449.155   -10521.632   -10521.632    280.49496    280.49496    27183.128    27183.128   -294.05217   -294.05217 
    2000   -10447.509   -10447.509   -10518.295   -10518.295    273.95094    273.95094    27206.447    27206.447   -1594.8394   -1594.8394 
Loop time of 120.949 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.714 ns/day, 33.597 hours/ns, 8.268 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.64     | 120.64     | 120.64     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13534    | 0.13534    | 0.13534    |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.1618     | 0.1618     | 0.1618     |   0.0 |  0.13
Other   |            | 0.01175    |            |       |  0.01

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:    111926 ave 111926 max 111926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223852 ave 223852 max 223852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223852
Ave neighs/atom = 111.926
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10447.509   -10447.509   -10518.295   -10518.295    273.95094    273.95094    27206.447    27206.447   -1594.8394   -1594.8394 
    3000   -10450.703   -10450.703   -10530.208   -10530.208    307.69227    307.69227    27149.842    27149.842    1036.3026    1036.3026 
Loop time of 120.319 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.718 ns/day, 33.422 hours/ns, 8.311 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.09     | 120.09     | 120.09     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065439   | 0.065439   | 0.065439   |   0.0 |  0.05
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.14965    | 0.14965    | 0.14965    |   0.0 |  0.12
Other   |            | 0.01158    |            |       |  0.01

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:    111873 ave 111873 max 111873 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223746 ave 223746 max 223746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223746
Ave neighs/atom = 111.873
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10450.703   -10450.703   -10530.208   -10530.208    307.69227    307.69227    27149.842    27149.842    1036.3026    1036.3026 
    4000   -10446.794   -10446.794   -10525.529   -10525.529    304.71047    304.71047    27169.518    27169.518    511.35871    511.35871 
Loop time of 112.895 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.765 ns/day, 31.360 hours/ns, 8.858 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.5      | 112.5      | 112.5      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10559    | 0.10559    | 0.10559    |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28043    | 0.28043    | 0.28043    |   0.0 |  0.25
Other   |            | 0.01175    |            |       |  0.01

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:    111950 ave 111950 max 111950 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223900 ave 223900 max 223900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223900
Ave neighs/atom = 111.95
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10446.794   -10446.794   -10525.529   -10525.529    304.71047    304.71047    27169.518    27169.518    511.35871    511.35871 
    5000   -10450.909   -10450.909   -10528.354   -10528.354    299.71716    299.71716    27231.921    27231.921   -3642.7074   -3642.7074 
Loop time of 112.415 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.769 ns/day, 31.226 hours/ns, 8.896 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.11     | 112.11     | 112.11     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065083   | 0.065083   | 0.065083   |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.18935    | 0.18935    | 0.18935    |   0.0 |  0.17
Other   |            | 0.05247    |            |       |  0.05

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:    111946 ave 111946 max 111946 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223892 ave 223892 max 223892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223892
Ave neighs/atom = 111.946
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 = 290.998215319329, Press = 313.729077296695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10450.909   -10450.909   -10528.354   -10528.354    299.71716    299.71716    27231.921    27231.921   -3642.7074   -3642.7074 
    6000   -10447.555   -10447.555   -10524.485   -10524.485    297.72768    297.72768    27164.318    27164.318    904.21049    904.21049 
Loop time of 126.947 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.681 ns/day, 35.263 hours/ns, 7.877 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.61     | 126.61     | 126.61     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065394   | 0.065394   | 0.065394   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21948    | 0.21948    | 0.21948    |   0.0 |  0.17
Other   |            | 0.05133    |            |       |  0.04

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:    111930 ave 111930 max 111930 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223860 ave 223860 max 223860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223860
Ave neighs/atom = 111.93
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 = 293.393151749767, Press = -14.9134423900697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10447.555   -10447.555   -10524.485   -10524.485    297.72768    297.72768    27164.318    27164.318    904.21049    904.21049 
    7000   -10450.002   -10450.002   -10522.395   -10522.395    280.16838    280.16838    27150.872    27150.872    1536.5102    1536.5102 
Loop time of 112.175 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.770 ns/day, 31.160 hours/ns, 8.915 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.76     | 111.76     | 111.76     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065311   | 0.065311   | 0.065311   |   0.0 |  0.06
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33418    | 0.33418    | 0.33418    |   0.0 |  0.30
Other   |            | 0.01155    |            |       |  0.01

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:    111940 ave 111940 max 111940 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223880 ave 223880 max 223880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223880
Ave neighs/atom = 111.94
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 = 293.066147809385, Press = 31.7819335669875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10450.002   -10450.002   -10522.395   -10522.395    280.16838    280.16838    27150.872    27150.872    1536.5102    1536.5102 
    8000   -10450.323   -10450.323   -10525.478   -10525.478    290.85668    290.85668    27190.712    27190.712   -1020.3541   -1020.3541 
Loop time of 107.615 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.803 ns/day, 29.893 hours/ns, 9.292 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.23     | 107.23     | 107.23     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084532   | 0.084532   | 0.084532   |   0.0 |  0.08
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26951    | 0.26951    | 0.26951    |   0.0 |  0.25
Other   |            | 0.03155    |            |       |  0.03

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:    111923 ave 111923 max 111923 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223846 ave 223846 max 223846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223846
Ave neighs/atom = 111.923
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 = 294.022196600056, Press = 18.3534311584269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10450.323   -10450.323   -10525.478   -10525.478    290.85668    290.85668    27190.712    27190.712   -1020.3541   -1020.3541 
    9000   -10448.332   -10448.332   -10523.858   -10523.858    292.29368    292.29368    27183.152    27183.152   -306.31113   -306.31113 
Loop time of 104.309 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.828 ns/day, 28.975 hours/ns, 9.587 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.04     | 104.04     | 104.04     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12517    | 0.12517    | 0.12517    |   0.0 |  0.12
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13004    | 0.13004    | 0.13004    |   0.0 |  0.12
Other   |            | 0.01155    |            |       |  0.01

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:    111948 ave 111948 max 111948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223896 ave 223896 max 223896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223896
Ave neighs/atom = 111.948
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 = 293.51034116303, Press = 6.07252495911717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10448.332   -10448.332   -10523.858   -10523.858    292.29368    292.29368    27183.152    27183.152   -306.31113   -306.31113 
   10000   -10450.736   -10450.736   -10526.897   -10526.897    294.75286    294.75286     27163.69     27163.69    517.15634    517.15634 
Loop time of 97.7907 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.884 ns/day, 27.164 hours/ns, 10.226 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.514     | 97.514     | 97.514     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044834   | 0.044834   | 0.044834   |   0.0 |  0.05
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22024    | 0.22024    | 0.22024    |   0.0 |  0.23
Other   |            | 0.01123    |            |       |  0.01

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:    111921 ave 111921 max 111921 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223842 ave 223842 max 223842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223842
Ave neighs/atom = 111.921
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 = 293.077401388272, Press = 7.92524369991352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10450.736   -10450.736   -10526.897   -10526.897    294.75286    294.75286     27163.69     27163.69    517.15634    517.15634 
   11000   -10446.749   -10446.749   -10523.633   -10523.633    297.54742    297.54742    27183.103    27183.103   -257.11407   -257.11407 
Loop time of 101.123 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.854 ns/day, 28.090 hours/ns, 9.889 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.86     | 100.86     | 100.86     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065273   | 0.065273   | 0.065273   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1705     | 0.1705     | 0.1705     |   0.0 |  0.17
Other   |            | 0.02531    |            |       |  0.03

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:    111951 ave 111951 max 111951 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223902 ave 223902 max 223902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223902
Ave neighs/atom = 111.951
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 = 292.909842714262, Press = 9.29193092972408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10446.749   -10446.749   -10523.633   -10523.633    297.54742    297.54742    27183.103    27183.103   -257.11407   -257.11407 
   12000   -10446.359   -10446.359   -10524.114   -10524.114    300.92027    300.92027     27198.53     27198.53    -1061.758    -1061.758 
Loop time of 96.1342 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.704 hours/ns, 10.402 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.857     | 95.857     | 95.857     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054991   | 0.054991   | 0.054991   |   0.0 |  0.06
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19087    | 0.19087    | 0.19087    |   0.0 |  0.20
Other   |            | 0.0315     |            |       |  0.03

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:    111941 ave 111941 max 111941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223882 ave 223882 max 223882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223882
Ave neighs/atom = 111.941
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 = 292.824265603517, Press = -0.480701234446228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10446.359   -10446.359   -10524.114   -10524.114    300.92027    300.92027     27198.53     27198.53    -1061.758    -1061.758 
   13000   -10448.537   -10448.537   -10523.604   -10523.604    290.51741    290.51741    27121.647    27121.647    3102.3006    3102.3006 
Loop time of 107.473 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.804 ns/day, 29.853 hours/ns, 9.305 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    | 107.22     | 107.22     | 107.22     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025164   | 0.025164   | 0.025164   |   0.0 |  0.02
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.19166    | 0.19166    | 0.19166    |   0.0 |  0.18
Other   |            | 0.03127    |            |       |  0.03

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:    111925 ave 111925 max 111925 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223850 ave 223850 max 223850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223850
Ave neighs/atom = 111.925
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 = 292.950492560082, Press = 3.3844053538134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10448.537   -10448.537   -10523.604   -10523.604    290.51741    290.51741    27121.647    27121.647    3102.3006    3102.3006 
   14000   -10450.509   -10450.509   -10523.185   -10523.185    281.26151    281.26151    27169.855    27169.855    281.08263    281.08263 
Loop time of 108.385 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.797 ns/day, 30.107 hours/ns, 9.226 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.07     | 108.07     | 108.07     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10546    | 0.10546    | 0.10546    |   0.0 |  0.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17105    | 0.17105    | 0.17105    |   0.0 |  0.16
Other   |            | 0.04155    |            |       |  0.04

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:    111952 ave 111952 max 111952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223904 ave 223904 max 223904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223904
Ave neighs/atom = 111.952
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 = 293.000786963643, Press = 11.9801714659203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10450.509   -10450.509   -10523.185   -10523.185    281.26151    281.26151    27169.855    27169.855    281.08263    281.08263 
   15000    -10449.32    -10449.32   -10524.822   -10524.822    292.20144    292.20144    27192.401    27192.401   -994.33854   -994.33854 
Loop time of 106.367 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.812 ns/day, 29.546 hours/ns, 9.401 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.18     | 106.18     | 106.18     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065328   | 0.065328   | 0.065328   |   0.0 |  0.06
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.11099    | 0.11099    | 0.11099    |   0.0 |  0.10
Other   |            | 0.01128    |            |       |  0.01

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:    111933 ave 111933 max 111933 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223866 ave 223866 max 223866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223866
Ave neighs/atom = 111.933
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 = 292.896028712235, Press = 3.66721960525447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -10449.32    -10449.32   -10524.822   -10524.822    292.20144    292.20144    27192.401    27192.401   -994.33854   -994.33854 
   16000   -10447.466   -10447.466   -10522.314   -10522.314    289.66899    289.66899    27174.646    27174.646    137.70724    137.70724 
Loop time of 104.784 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.825 ns/day, 29.107 hours/ns, 9.543 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.54     | 104.54     | 104.54     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045077   | 0.045077   | 0.045077   |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17089    | 0.17089    | 0.17089    |   0.0 |  0.16
Other   |            | 0.0315     |            |       |  0.03

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:    111936 ave 111936 max 111936 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223872 ave 223872 max 223872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223872
Ave neighs/atom = 111.936
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 = 292.672622083366, Press = 2.48230409601048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10447.466   -10447.466   -10522.314   -10522.314    289.66899    289.66899    27174.646    27174.646    137.70724    137.70724 
   17000    -10450.03    -10450.03   -10524.241   -10524.241    287.20695    287.20695    27165.467    27165.467    389.75861    389.75861 
Loop time of 119.2 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.725 ns/day, 33.111 hours/ns, 8.389 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.89     | 118.89     | 118.89     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045449   | 0.045449   | 0.045449   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23757    | 0.23757    | 0.23757    |   0.0 |  0.20
Other   |            | 0.03138    |            |       |  0.03

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:    111926 ave 111926 max 111926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223852 ave 223852 max 223852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223852
Ave neighs/atom = 111.926
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 = 292.747055888298, Press = 4.75642398740342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -10450.03    -10450.03   -10524.241   -10524.241    287.20695    287.20695    27165.467    27165.467    389.75861    389.75861 
   18000   -10447.176   -10447.176   -10526.555   -10526.555    307.20546    307.20546    27191.544    27191.544   -930.54914   -930.54914 
Loop time of 107.713 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.802 ns/day, 29.920 hours/ns, 9.284 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.41     | 107.41     | 107.41     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025313   | 0.025313   | 0.025313   |   0.0 |  0.02
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25012    | 0.25012    | 0.25012    |   0.0 |  0.23
Other   |            | 0.03135    |            |       |  0.03

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:    111932 ave 111932 max 111932 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223864 ave 223864 max 223864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223864
Ave neighs/atom = 111.932
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 = 293.013362066953, Press = 3.42743342207483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10447.176   -10447.176   -10526.555   -10526.555    307.20546    307.20546    27191.544    27191.544   -930.54914   -930.54914 
   19000   -10449.809   -10449.809   -10525.164   -10525.164    291.62844    291.62844     27181.43     27181.43   -327.79515   -327.79515 
Loop time of 103.297 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.836 ns/day, 28.694 hours/ns, 9.681 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    | 103.08     | 103.08     | 103.08     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075224   | 0.075224   | 0.075224   |   0.0 |  0.07
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.11087    | 0.11087    | 0.11087    |   0.0 |  0.11
Other   |            | 0.03141    |            |       |  0.03

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:    111934 ave 111934 max 111934 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223868 ave 223868 max 223868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223868
Ave neighs/atom = 111.934
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 = 292.986236110939, Press = 0.377822853592716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10449.809   -10449.809   -10525.164   -10525.164    291.62844    291.62844     27181.43     27181.43   -327.79515   -327.79515 
   20000   -10449.331   -10449.331   -10523.698   -10523.698    287.80835    287.80835    27137.399    27137.399    2179.9287    2179.9287 
Loop time of 96.805 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.890 hours/ns, 10.330 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.596     | 96.596     | 96.596     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02651    | 0.02651    | 0.02651    |   0.0 |  0.03
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.15108    | 0.15108    | 0.15108    |   0.0 |  0.16
Other   |            | 0.03163    |            |       |  0.03

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:    111941 ave 111941 max 111941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223882 ave 223882 max 223882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223882
Ave neighs/atom = 111.941
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 = 292.999902895624, Press = 3.86287896482017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10449.331   -10449.331   -10523.698   -10523.698    287.80835    287.80835    27137.399    27137.399    2179.9287    2179.9287 
   21000   -10443.889   -10443.889   -10522.005   -10522.005    302.31914    302.31914    27202.391    27202.391   -1224.7565   -1224.7565 
Loop time of 78.5853 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.099 ns/day, 21.829 hours/ns, 12.725 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.397     | 78.397     | 78.397     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045017   | 0.045017   | 0.045017   |   0.0 |  0.06
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.13172    | 0.13172    | 0.13172    |   0.0 |  0.17
Other   |            | 0.01129    |            |       |  0.01

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:    111959 ave 111959 max 111959 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223918 ave 223918 max 223918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223918
Ave neighs/atom = 111.959
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 = 293.044342535652, Press = 5.93483083858392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10443.889   -10443.889   -10522.005   -10522.005    302.31914    302.31914    27202.391    27202.391   -1224.7565   -1224.7565 
   22000   -10449.319   -10449.319   -10525.629   -10525.629    295.32548    295.32548    27209.485    27209.485   -2042.2976   -2042.2976 
Loop time of 81.1807 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.064 ns/day, 22.550 hours/ns, 12.318 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.971     | 80.971     | 80.971     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024677   | 0.024677   | 0.024677   |   0.0 |  0.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17389    | 0.17389    | 0.17389    |   0.0 |  0.21
Other   |            | 0.01135    |            |       |  0.01

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:    111906 ave 111906 max 111906 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  223812 ave 223812 max 223812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223812
Ave neighs/atom = 111.906
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
27176.2742118334

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0