# 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 2.863645762205124*${_u_distance}
variable latticeconst_converted equal 2.863645762205124*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86364576220512
Lattice spacing in x,y,z = 2.86365 2.86365 2.86365
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6365 28.6365 28.6365)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000308037 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_531038274471_000-files/b'FeTiClibrary.meam' Fe Ti C ./SM_531038274471_000-files/b'FeTiC.meam' Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.232719831    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.232719831/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.232719831/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.232719831/(1*1*${_u_distance})
variable      V0_metal equal 23483.232719831/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.232719831*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.232719831 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, 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   -8499.5042   -8499.5042   -8580.4194   -8580.4194       313.15       313.15    23483.233    23483.233    3680.3928    3680.3928 
    1000   -8414.4401   -8414.4401   -8492.3487   -8492.3487    301.51456    301.51456    23712.064    23712.064    2573.8774    2573.8774 
Loop time of 286.638 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.301 ns/day, 79.622 hours/ns, 3.489 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 286.18     | 286.18     | 286.18     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098222   | 0.098222   | 0.098222   |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31824    | 0.31824    | 0.31824    |   0.0 |  0.11
Other   |            | 0.04255    |            |       |  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:    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) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8414.4401   -8414.4401   -8492.3487   -8492.3487    301.51456    301.51456    23712.064    23712.064    2573.8774    2573.8774 
    2000   -8415.1636   -8415.1636   -8495.3632   -8495.3632    310.38087    310.38087    23749.583    23749.583   -439.75886   -439.75886 
Loop time of 279.287 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.309 ns/day, 77.580 hours/ns, 3.581 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 278.71     | 278.71     | 278.71     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21209    | 0.21209    | 0.21209    |   0.0 |  0.08
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.32645    | 0.32645    | 0.32645    |   0.0 |  0.12
Other   |            | 0.04208    |            |       |  0.02

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:    112218 ave 112218 max 112218 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224436 ave 224436 max 224436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224436
Ave neighs/atom = 112.218
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) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8415.1636   -8415.1636   -8495.3632   -8495.3632    310.38087    310.38087    23749.583    23749.583   -439.75886   -439.75886 
    3000   -8416.3763   -8416.3763   -8491.3621   -8491.3621    290.20271    290.20271     23757.11     23757.11   -577.00413   -577.00413 
Loop time of 275.479 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.314 ns/day, 76.522 hours/ns, 3.630 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 274.85     | 274.85     | 274.85     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17041    | 0.17041    | 0.17041    |   0.0 |  0.06
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.44705    | 0.44705    | 0.44705    |   0.0 |  0.16
Other   |            | 0.01202    |            |       |  0.00

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:    112138 ave 112138 max 112138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224276 ave 224276 max 224276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224276
Ave neighs/atom = 112.138
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) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8416.3763   -8416.3763   -8491.3621   -8491.3621    290.20271    290.20271     23757.11     23757.11   -577.00413   -577.00413 
    4000   -8414.0653   -8414.0653    -8496.858    -8496.858    320.41625    320.41625    23747.541    23747.541   -487.91008   -487.91008 
Loop time of 263.365 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.328 ns/day, 73.157 hours/ns, 3.797 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.72     | 262.72     | 262.72     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1265     | 0.1265     | 0.1265     |   0.0 |  0.05
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.47442    | 0.47442    | 0.47442    |   0.0 |  0.18
Other   |            | 0.04192    |            |       |  0.02

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:    112189 ave 112189 max 112189 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224378 ave 224378 max 224378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224378
Ave neighs/atom = 112.189
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) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8414.0653   -8414.0653    -8496.858    -8496.858    320.41625    320.41625    23747.541    23747.541   -487.91008   -487.91008 
    5000   -8416.4043   -8416.4043   -8498.3687   -8498.3687      317.211      317.211    23724.253    23724.253    987.68571    987.68571 
Loop time of 251.887 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.343 ns/day, 69.968 hours/ns, 3.970 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 251.37     | 251.37     | 251.37     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12331    | 0.12331    | 0.12331    |   0.0 |  0.05
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.32693    | 0.32693    | 0.32693    |   0.0 |  0.13
Other   |            | 0.06207    |            |       |  0.02

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:    112177 ave 112177 max 112177 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224354 ave 224354 max 224354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224354
Ave neighs/atom = 112.177
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.941988039758, Press = 1154.12630360747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8416.4043   -8416.4043   -8498.3687   -8498.3687      317.211      317.211    23724.253    23724.253    987.68571    987.68571 
    6000   -8414.1957   -8414.1957   -8498.1848   -8498.1848    325.04654    325.04654    23689.025    23689.025    3654.9755    3654.9755 
Loop time of 233.509 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.370 ns/day, 64.863 hours/ns, 4.282 timesteps/s
29.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.18     | 233.18     | 233.18     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076489   | 0.076489   | 0.076489   |   0.0 |  0.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19019    | 0.19019    | 0.19019    |   0.0 |  0.08
Other   |            | 0.06193    |            |       |  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:    112126 ave 112126 max 112126 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224252 ave 224252 max 224252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224252
Ave neighs/atom = 112.126
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 = 311.986968775446, Press = 89.211585413213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8414.1957   -8414.1957   -8498.1848   -8498.1848    325.04654    325.04654    23689.025    23689.025    3654.9755    3654.9755 
    7000    -8418.923    -8418.923   -8499.8807   -8499.8807    313.31475    313.31475     23714.96     23714.96    1315.1626    1315.1626 
Loop time of 201.673 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.428 ns/day, 56.020 hours/ns, 4.959 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.29     | 201.29     | 201.29     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066386   | 0.066386   | 0.066386   |   0.0 |  0.03
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.28026    | 0.28026    | 0.28026    |   0.0 |  0.14
Other   |            | 0.03198    |            |       |  0.02

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:    112134 ave 112134 max 112134 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224268 ave 224268 max 224268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224268
Ave neighs/atom = 112.134
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 = 311.540146461339, Press = 13.2974290756652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8418.923    -8418.923   -8499.8807   -8499.8807    313.31475    313.31475     23714.96     23714.96    1315.1626    1315.1626 
    8000   -8414.7027   -8414.7027   -8495.8413   -8495.8413    314.01492    314.01492    23741.164    23741.164    97.677569    97.677569 
Loop time of 188.269 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.459 ns/day, 52.297 hours/ns, 5.312 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.98     | 187.98     | 187.98     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026024   | 0.026024   | 0.026024   |   0.0 |  0.01
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20985    | 0.20985    | 0.20985    |   0.0 |  0.11
Other   |            | 0.05226    |            |       |  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:    112167 ave 112167 max 112167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224334 ave 224334 max 224334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224334
Ave neighs/atom = 112.167
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 = 311.266184899389, Press = 9.31072430957736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8414.7027   -8414.7027   -8495.8413   -8495.8413    314.01492    314.01492    23741.164    23741.164    97.677569    97.677569 
    9000   -8415.8967   -8415.8967   -8494.6538   -8494.6538     304.7979     304.7979    23750.184    23750.184   -378.28543   -378.28543 
Loop time of 174.468 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.495 ns/day, 48.463 hours/ns, 5.732 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.11     | 174.11     | 174.11     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086214   | 0.086214   | 0.086214   |   0.0 |  0.05
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24087    | 0.24087    | 0.24087    |   0.0 |  0.14
Other   |            | 0.03193    |            |       |  0.02

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:    112141 ave 112141 max 112141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224282 ave 224282 max 224282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224282
Ave neighs/atom = 112.141
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 = 311.615511946765, Press = 8.53024126059115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8415.8967   -8415.8967   -8494.6538   -8494.6538     304.7979     304.7979    23750.184    23750.184   -378.28543   -378.28543 
   10000   -8412.6603   -8412.6603   -8494.3996   -8494.3996     316.3395     316.3395    23760.877    23760.877    -1059.603    -1059.603 
Loop time of 171.257 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.505 ns/day, 47.571 hours/ns, 5.839 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    | 170.97     | 170.97     | 170.97     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086047   | 0.086047   | 0.086047   |   0.0 |  0.05
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18978    | 0.18978    | 0.18978    |   0.0 |  0.11
Other   |            | 0.01204    |            |       |  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:    112161 ave 112161 max 112161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224322 ave 224322 max 224322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224322
Ave neighs/atom = 112.161
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 = 311.550770140099, Press = 8.08363784837764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8412.6603   -8412.6603   -8494.3996   -8494.3996     316.3395     316.3395    23760.877    23760.877    -1059.603    -1059.603 
   11000   -8416.5699   -8416.5699   -8496.8713   -8496.8713    310.77472    310.77472    23760.432    23760.432   -1408.6636   -1408.6636 
Loop time of 167.122 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.517 ns/day, 46.423 hours/ns, 5.984 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.83     | 166.83     | 166.83     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12707    | 0.12707    | 0.12707    |   0.0 |  0.08
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15104    | 0.15104    | 0.15104    |   0.0 |  0.09
Other   |            | 0.01204    |            |       |  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:    112162 ave 112162 max 112162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224324 ave 224324 max 224324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224324
Ave neighs/atom = 112.162
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.064927473081, Press = 6.08387668483345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8416.5699   -8416.5699   -8496.8713   -8496.8713    310.77472    310.77472    23760.432    23760.432   -1408.6636   -1408.6636 
   12000   -8410.8687   -8410.8687    -8494.311    -8494.311    322.93053    322.93053    23773.018    23773.018   -1618.1215   -1618.1215 
Loop time of 161.477 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.535 ns/day, 44.855 hours/ns, 6.193 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    | 161.21     | 161.21     | 161.21     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046197   | 0.046197   | 0.046197   |   0.0 |  0.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17153    | 0.17153    | 0.17153    |   0.0 |  0.11
Other   |            | 0.05218    |            |       |  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:    112115 ave 112115 max 112115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224230 ave 224230 max 224230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224230
Ave neighs/atom = 112.115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.397179316334, Press = 10.708580152665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8410.8687   -8410.8687    -8494.311    -8494.311    322.93053    322.93053    23773.018    23773.018   -1618.1215   -1618.1215 
   13000   -8416.1693   -8416.1693   -8495.9834   -8495.9834    308.88881    308.88881    23752.655    23752.655   -827.06994   -827.06994 
Loop time of 148.357 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.582 ns/day, 41.210 hours/ns, 6.741 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.03     | 148.03     | 148.03     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066209   | 0.066209   | 0.066209   |   0.0 |  0.04
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24987    | 0.24987    | 0.24987    |   0.0 |  0.17
Other   |            | 0.01189    |            |       |  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:    112135 ave 112135 max 112135 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224270 ave 224270 max 224270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224270
Ave neighs/atom = 112.135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.747225781132, Press = 13.1439810831543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8416.1693   -8416.1693   -8495.9834   -8495.9834    308.88881    308.88881    23752.655    23752.655   -827.06994   -827.06994 
   14000   -8410.9504   -8410.9504   -8494.9984   -8494.9984    325.27473    325.27473    23730.067    23730.067     1122.268     1122.268 
Loop time of 134.936 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.640 ns/day, 37.482 hours/ns, 7.411 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.67     | 134.67     | 134.67     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046247   | 0.046247   | 0.046247   |   0.0 |  0.03
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.21157    | 0.21157    | 0.21157    |   0.0 |  0.16
Other   |            | 0.01195    |            |       |  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:    112149 ave 112149 max 112149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224298 ave 224298 max 224298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224298
Ave neighs/atom = 112.149
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.050860629504, Press = 14.9705592677318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8410.9504   -8410.9504   -8494.9984   -8494.9984    325.27473    325.27473    23730.067    23730.067     1122.268     1122.268 
   15000   -8414.6005   -8414.6005    -8495.949    -8495.949    314.82733    314.82733    23702.042    23702.042    2866.6007    2866.6007 
Loop time of 131.232 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.658 ns/day, 36.453 hours/ns, 7.620 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.02     | 131.02     | 131.02     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025898   | 0.025898   | 0.025898   |   0.0 |  0.02
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.17116    | 0.17116    | 0.17116    |   0.0 |  0.13
Other   |            | 0.01185    |            |       |  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:    112148 ave 112148 max 112148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224296 ave 224296 max 224296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224296
Ave neighs/atom = 112.148
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.150979258684, Press = 9.65311595777197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8414.6005   -8414.6005    -8495.949    -8495.949    314.82733    314.82733    23702.042    23702.042    2866.6007    2866.6007 
   16000   -8415.2415   -8415.2415   -8495.4309   -8495.4309    310.34129    310.34129    23720.441    23720.441    1677.6249    1677.6249 
Loop time of 123.277 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.244 hours/ns, 8.112 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.04     | 123.04     | 123.04     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086693   | 0.086693   | 0.086693   |   0.0 |  0.07
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14034    | 0.14034    | 0.14034    |   0.0 |  0.11
Other   |            | 0.01187    |            |       |  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:    112174 ave 112174 max 112174 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224348 ave 224348 max 224348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224348
Ave neighs/atom = 112.174
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.197180558404, Press = 3.79024744163313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8415.2415   -8415.2415   -8495.4309   -8495.4309    310.34129    310.34129    23720.441    23720.441    1677.6249    1677.6249 
   17000    -8413.021    -8413.021   -8494.8783   -8494.8783    316.79599    316.79599    23738.116    23738.116    661.51393    661.51393 
Loop time of 129.228 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.669 ns/day, 35.897 hours/ns, 7.738 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.98     | 128.98     | 128.98     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086032   | 0.086032   | 0.086032   |   0.0 |  0.07
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.15009    | 0.15009    | 0.15009    |   0.0 |  0.12
Other   |            | 0.01173    |            |       |  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:    112153 ave 112153 max 112153 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224306 ave 224306 max 224306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224306
Ave neighs/atom = 112.153
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.18715566334, Press = 2.83990524612789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -8413.021    -8413.021   -8494.8783   -8494.8783    316.79599    316.79599    23738.116    23738.116    661.51393    661.51393 
   18000   -8414.6328   -8414.6328    -8495.742    -8495.742    313.90098    313.90098    23741.947    23741.947     121.4091     121.4091 
Loop time of 135.542 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.637 ns/day, 37.651 hours/ns, 7.378 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    | 135.22     | 135.22     | 135.22     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045813   | 0.045813   | 0.045813   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22997    | 0.22997    | 0.22997    |   0.0 |  0.17
Other   |            | 0.04181    |            |       |  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:    112170 ave 112170 max 112170 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224340 ave 224340 max 224340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224340
Ave neighs/atom = 112.17
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.055050049604, Press = 2.44720022288381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8414.6328   -8414.6328    -8495.742    -8495.742    313.90098    313.90098    23741.947    23741.947     121.4091     121.4091 
   19000   -8411.8428   -8411.8428   -8492.4103   -8492.4103    311.80458    311.80458    23747.947    23747.947    276.24192    276.24192 
Loop time of 134.123 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.644 ns/day, 37.256 hours/ns, 7.456 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.94     | 133.94     | 133.94     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025513   | 0.025513   | 0.025513   |   0.0 |  0.02
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14973    | 0.14973    | 0.14973    |   0.0 |  0.11
Other   |            | 0.01162    |            |       |  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:    112152 ave 112152 max 112152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224304 ave 224304 max 224304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224304
Ave neighs/atom = 112.152
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23743.2168783596

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0