# 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 2.863645769655704*${_u_distance}
variable latticeconst_converted equal 2.863645769655704*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8636457696557
Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

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

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000
pair_coeff * * Fe
#=== END kim_interactions ====================================


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 23483.2329031257    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2329031257*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2329031257 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
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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    3680.3793    3680.3793 
    1000   -8414.4401   -8414.4401   -8492.3487   -8492.3487    301.51456    301.51456    23712.064    23712.064    2573.8765    2573.8765 
Loop time of 121.026 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.714 ns/day, 33.618 hours/ns, 8.263 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.85     | 120.85     | 120.85     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02569    | 0.02569    | 0.02569    |   0.0 |  0.02
Output  | 5.65e-05   | 5.65e-05   | 5.65e-05   |   0.0 |  0.00
Modify  | 0.13859    | 0.13859    | 0.13859    |   0.0 |  0.11
Other   |            | 0.01089    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 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    2573.8765    2573.8765 
    2000   -8415.1636   -8415.1636   -8495.3632   -8495.3632    310.38087    310.38087    23749.583    23749.583   -439.75925   -439.75925 
Loop time of 113.091 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.764 ns/day, 31.414 hours/ns, 8.842 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.87     | 112.87     | 112.87     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065596   | 0.065596   | 0.065596   |   0.0 |  0.06
Output  | 4.32e-05   | 4.32e-05   | 4.32e-05   |   0.0 |  0.00
Modify  | 0.14446    | 0.14446    | 0.14446    |   0.0 |  0.13
Other   |            | 0.01098    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224436.0 ave      224436 max      224436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224436
Ave neighs/atom = 112.21800
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) = 4.134 | 4.134 | 4.134 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   -439.75925   -439.75925 
    3000   -8416.3763   -8416.3763   -8491.3621   -8491.3621    290.20271    290.20271     23757.11     23757.11   -577.00556   -577.00556 
Loop time of 103.03 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.839 ns/day, 28.619 hours/ns, 9.706 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.85     | 102.85     | 102.85     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045729   | 0.045729   | 0.045729   |   0.0 |  0.04
Output  | 4.36e-05   | 4.36e-05   | 4.36e-05   |   0.0 |  0.00
Modify  | 0.12038    | 0.12038    | 0.12038    |   0.0 |  0.12
Other   |            | 0.01112    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224276.0 ave      224276 max      224276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224276
Ave neighs/atom = 112.13800
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) = 4.134 | 4.134 | 4.134 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   -577.00556   -577.00556 
    4000   -8414.0653   -8414.0653    -8496.858    -8496.858    320.41625    320.41625    23747.541    23747.541   -487.91217   -487.91217 
Loop time of 101.919 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.848 ns/day, 28.311 hours/ns, 9.812 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.78     | 101.78     | 101.78     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025927   | 0.025927   | 0.025927   |   0.0 |  0.03
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.10457    | 0.10457    | 0.10457    |   0.0 |  0.10
Other   |            | 0.01095    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224378.0 ave      224378 max      224378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224378
Ave neighs/atom = 112.18900
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) = 4.134 | 4.134 | 4.134 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   -487.91217   -487.91217 
    5000   -8416.4043   -8416.4043   -8498.3687   -8498.3687      317.211      317.211    23724.253    23724.253    987.68478    987.68478 
Loop time of 103.983 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.831 ns/day, 28.884 hours/ns, 9.617 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.82     | 103.82     | 103.82     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045991   | 0.045991   | 0.045991   |   0.0 |  0.04
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.10627    | 0.10627    | 0.10627    |   0.0 |  0.10
Other   |            | 0.0109     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224354.0 ave      224354 max      224354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224354
Ave neighs/atom = 112.17700
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 = 312.941988423367, Press = 1154.12838629775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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    987.68478    987.68478 
    6000   -8414.1957   -8414.1957   -8498.1848   -8498.1848    325.04654    325.04654    23689.025    23689.025    3654.9754    3654.9754 
Loop time of 98.9738 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.873 ns/day, 27.493 hours/ns, 10.104 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.787     | 98.787     | 98.787     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027737   | 0.027737   | 0.027737   |   0.0 |  0.03
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.12813    | 0.12813    | 0.12813    |   0.0 |  0.13
Other   |            | 0.03077    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224252.0 ave      224252 max      224252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224252
Ave neighs/atom = 112.12600
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 = 311.986968937425, Press = 89.2117752546491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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    3654.9754    3654.9754 
    7000    -8418.923    -8418.923   -8499.8807   -8499.8807    313.31475    313.31475     23714.96     23714.96    1315.1603    1315.1603 
Loop time of 97.8895 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.883 ns/day, 27.192 hours/ns, 10.216 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.704     | 97.704     | 97.704     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025716   | 0.025716   | 0.025716   |   0.0 |  0.03
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.12864    | 0.12864    | 0.12864    |   0.0 |  0.13
Other   |            | 0.0309     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224268.0 ave      224268 max      224268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224268
Ave neighs/atom = 112.13400
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 = 311.540145095401, Press = 13.2975233661925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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    1315.1603    1315.1603 
    8000   -8414.7027   -8414.7027   -8495.8413   -8495.8413    314.01493    314.01493    23741.164    23741.164    97.680256    97.680256 
Loop time of 96.3872 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.774 hours/ns, 10.375 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.243     | 96.243     | 96.243     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025569   | 0.025569   | 0.025569   |   0.0 |  0.03
Output  | 9.77e-05   | 9.77e-05   | 9.77e-05   |   0.0 |  0.00
Modify  | 0.10801    | 0.10801    | 0.10801    |   0.0 |  0.11
Other   |            | 0.01067    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224334.0 ave      224334 max      224334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224334
Ave neighs/atom = 112.16700
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 = 311.2661849597, Press = 9.3107757490368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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    314.01493    314.01493    23741.164    23741.164    97.680256    97.680256 
    9000   -8415.8968   -8415.8968   -8494.6538   -8494.6538    304.79782    304.79782    23750.184    23750.184   -378.28522   -378.28522 
Loop time of 97.003 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.891 ns/day, 26.945 hours/ns, 10.309 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.847     | 96.847     | 96.847     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025815   | 0.025815   | 0.025815   |   0.0 |  0.03
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.1198     | 0.1198     | 0.1198     |   0.0 |  0.12
Other   |            | 0.01076    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224282.0 ave      224282 max      224282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224282
Ave neighs/atom = 112.14100
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 = 311.615505119716, Press = 8.53023502585587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8415.8968   -8415.8968   -8494.6538   -8494.6538    304.79782    304.79782    23750.184    23750.184   -378.28522   -378.28522 
   10000   -8412.6606   -8412.6606   -8494.3997   -8494.3997    316.33889    316.33889    23760.877    23760.877   -1059.5825   -1059.5825 
Loop time of 103.31 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.836 ns/day, 28.697 hours/ns, 9.680 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.14     | 103.14     | 103.14     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045917   | 0.045917   | 0.045917   |   0.0 |  0.04
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.10846    | 0.10846    | 0.10846    |   0.0 |  0.10
Other   |            | 0.01081    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224322.0 ave      224322 max      224322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224322
Ave neighs/atom = 112.16100
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 = 311.550710065905, Press = 8.08393510493741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8412.6606   -8412.6606   -8494.3997   -8494.3997    316.33889    316.33889    23760.877    23760.877   -1059.5825   -1059.5825 
   11000     -8416.57     -8416.57   -8496.8713   -8496.8713    310.77457    310.77457    23760.431    23760.431   -1408.6218   -1408.6218 
Loop time of 102.835 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.840 ns/day, 28.565 hours/ns, 9.724 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.69     | 102.69     | 102.69     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025933   | 0.025933   | 0.025933   |   0.0 |  0.03
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.10898    | 0.10898    | 0.10898    |   0.0 |  0.11
Other   |            | 0.01175    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224324.0 ave      224324 max      224324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224324
Ave neighs/atom = 112.16200
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 = 312.064847175992, Press = 6.08386778165479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -8416.57     -8416.57   -8496.8713   -8496.8713    310.77457    310.77457    23760.431    23760.431   -1408.6218   -1408.6218 
   12000   -8410.8686   -8410.8686    -8494.311    -8494.311    322.93054    322.93054    23773.016    23773.016   -1617.9825   -1617.9825 
Loop time of 102.746 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.841 ns/day, 28.541 hours/ns, 9.733 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.62     | 102.62     | 102.62     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025922   | 0.025922   | 0.025922   |   0.0 |  0.03
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.089076   | 0.089076   | 0.089076   |   0.0 |  0.09
Other   |            | 0.01131    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224230.0 ave      224230 max      224230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224230
Ave neighs/atom = 112.11500
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 = 312.397192342232, Press = 10.708548248182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8410.8686   -8410.8686    -8494.311    -8494.311    322.93054    322.93054    23773.016    23773.016   -1617.9825   -1617.9825 
   13000   -8416.1708   -8416.1708   -8495.9842   -8495.9842    308.88637    308.88637    23752.648    23752.648   -826.75844   -826.75844 
Loop time of 102.098 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.846 ns/day, 28.361 hours/ns, 9.795 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.91     | 101.91     | 101.91     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02574    | 0.02574    | 0.02574    |   0.0 |  0.03
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.14929    | 0.14929    | 0.14929    |   0.0 |  0.15
Other   |            | 0.01094    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224270.0 ave      224270 max      224270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224270
Ave neighs/atom = 112.13500
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 = 312.74718038306, Press = 13.143857147937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8416.1708   -8416.1708   -8495.9842   -8495.9842    308.88637    308.88637    23752.648    23752.648   -826.75844   -826.75844 
   14000   -8410.9526   -8410.9526   -8494.9996   -8494.9996    325.27075    325.27075     23730.05     23730.05    1123.1785    1123.1785 
Loop time of 101.483 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.851 ns/day, 28.190 hours/ns, 9.854 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.3      | 101.3      | 101.3      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025324   | 0.025324   | 0.025324   |   0.0 |  0.02
Output  | 2.74e-05   | 2.74e-05   | 2.74e-05   |   0.0 |  0.00
Modify  | 0.14145    | 0.14145    | 0.14145    |   0.0 |  0.14
Other   |            | 0.01076    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224298.0 ave      224298 max      224298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224298
Ave neighs/atom = 112.14900
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 = 313.050833828995, Press = 14.9704015242304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8410.9526   -8410.9526   -8494.9996   -8494.9996    325.27075    325.27075     23730.05     23730.05    1123.1785    1123.1785 
   15000   -8414.6025   -8414.6025   -8495.9502   -8495.9502    314.82403    314.82403    23702.034    23702.034    2866.9443    2866.9443 
Loop time of 101.087 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.855 ns/day, 28.080 hours/ns, 9.893 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.89     | 100.89     | 100.89     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046159   | 0.046159   | 0.046159   |   0.0 |  0.05
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.13835    | 0.13835    | 0.13835    |   0.0 |  0.14
Other   |            | 0.01077    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224296.0 ave      224296 max      224296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224296
Ave neighs/atom = 112.14800
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 = 313.151144556999, Press = 9.65007517987999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8414.6025   -8414.6025   -8495.9502   -8495.9502    314.82403    314.82403    23702.034    23702.034    2866.9443    2866.9443 
   16000   -8415.1087   -8415.1087   -8495.3579   -8495.3579    310.57286    310.57286    23720.768    23720.768    1670.1427    1670.1427 
Loop time of 98.9641 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.873 ns/day, 27.490 hours/ns, 10.105 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.819     | 98.819     | 98.819     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02579    | 0.02579    | 0.02579    |   0.0 |  0.03
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.10822    | 0.10822    | 0.10822    |   0.0 |  0.11
Other   |            | 0.0109     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224348.0 ave      224348 max      224348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224348
Ave neighs/atom = 112.17400
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 = 313.20010304174, Press = 3.78783812372374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8415.1087   -8415.1087   -8495.3579   -8495.3579    310.57286    310.57286    23720.768    23720.768    1670.1427    1670.1427 
   17000    -8414.005    -8414.005   -8495.5161   -8495.5161    315.45623    315.45623    23734.376    23734.376    798.71113    798.71113 
Loop time of 101.838 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.848 ns/day, 28.288 hours/ns, 9.820 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.61     | 101.61     | 101.61     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045876   | 0.045876   | 0.045876   |   0.0 |  0.05
Output  | 2.24e-05   | 2.24e-05   | 2.24e-05   |   0.0 |  0.00
Modify  | 0.14817    | 0.14817    | 0.14817    |   0.0 |  0.15
Other   |            | 0.03083    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224306.0 ave      224306 max      224306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224306
Ave neighs/atom = 112.15300
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 = 313.192023320993, Press = 3.05548310246971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -8414.005    -8414.005   -8495.5161   -8495.5161    315.45623    315.45623    23734.376    23734.376    798.71113    798.71113 
   18000   -8416.5071   -8416.5071   -8496.7342   -8496.7342    310.48722    310.48722    23736.387    23736.387    297.11028    297.11028 
Loop time of 100.174 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.863 ns/day, 27.826 hours/ns, 9.983 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.01     | 100.01     | 100.01     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025468   | 0.025468   | 0.025468   |   0.0 |  0.03
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.12776    | 0.12776    | 0.12776    |   0.0 |  0.13
Other   |            | 0.01078    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224330.0 ave      224330 max      224330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224330
Ave neighs/atom = 112.16500
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 = 313.279750240078, Press = 2.28011415897025
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8416.5071   -8416.5071   -8496.7342   -8496.7342    310.48722    310.48722    23736.387    23736.387    297.11028    297.11028 
   19000   -8410.6152   -8410.6152   -8491.7394   -8491.7394    313.95902    313.95902    23755.381    23755.381   -108.24209   -108.24209 
Loop time of 94.0497 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.919 ns/day, 26.125 hours/ns, 10.633 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.906     | 93.906     | 93.906     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0253     | 0.0253     | 0.0253     |   0.0 |  0.03
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.10717    | 0.10717    | 0.10717    |   0.0 |  0.11
Other   |            | 0.01073    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224296.0 ave      224296 max      224296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224296
Ave neighs/atom = 112.14800
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 = 313.31274096962, Press = -0.667518653615911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8410.6152   -8410.6152   -8491.7394   -8491.7394    313.95902    313.95902    23755.381    23755.381   -108.24209   -108.24209 
   20000   -8415.9759   -8415.9759   -8497.4085   -8497.4085     315.1527     315.1527    23772.043    23772.043    -2452.717    -2452.717 
Loop time of 87.9231 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.983 ns/day, 24.423 hours/ns, 11.374 timesteps/s
87.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.788     | 87.788     | 87.788     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02571    | 0.02571    | 0.02571    |   0.0 |  0.03
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.098528   | 0.098528   | 0.098528   |   0.0 |  0.11
Other   |            | 0.01084    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224330.0 ave      224330 max      224330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224330
Ave neighs/atom = 112.16500
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 = 313.435599232661, Press = -2.18237753731897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8415.9759   -8415.9759   -8497.4085   -8497.4085     315.1527     315.1527    23772.043    23772.043    -2452.717    -2452.717 
   21000   -8414.2552   -8414.2552   -8494.7749   -8494.7749    311.61978    311.61978    23785.313    23785.313   -2886.6697   -2886.6697 
Loop time of 84.1026 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.027 ns/day, 23.362 hours/ns, 11.890 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.974     | 83.974     | 83.974     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030308   | 0.030308   | 0.030308   |   0.0 |  0.04
Output  | 6.45e-05   | 6.45e-05   | 6.45e-05   |   0.0 |  0.00
Modify  | 0.087561   | 0.087561   | 0.087561   |   0.0 |  0.10
Other   |            | 0.01074    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224306.0 ave      224306 max      224306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224306
Ave neighs/atom = 112.15300
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 = 313.326280029097, Press = 1.44066618198824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8414.2552   -8414.2552   -8494.7749   -8494.7749    311.61978    311.61978    23785.313    23785.313   -2886.6697   -2886.6697 
   22000   -8418.8085   -8418.8085   -8496.9289   -8496.9289    302.33393    302.33393    23759.655    23759.655   -1513.8315   -1513.8315 
Loop time of 82.3599 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.049 ns/day, 22.878 hours/ns, 12.142 timesteps/s
93.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.227     | 82.227     | 82.227     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030932   | 0.030932   | 0.030932   |   0.0 |  0.04
Output  | 2.57e-05   | 2.57e-05   | 2.57e-05   |   0.0 |  0.00
Modify  | 0.090329   | 0.090329   | 0.090329   |   0.0 |  0.11
Other   |            | 0.01113    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224312.0 ave      224312 max      224312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224312
Ave neighs/atom = 112.15600
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 = 313.209554657495, Press = 4.30221901855058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8418.8085   -8418.8085   -8496.9289   -8496.9289    302.33393    302.33393    23759.655    23759.655   -1513.8315   -1513.8315 
   23000   -8413.8661   -8413.8661   -8497.0388   -8497.0388    321.88698    321.88698    23756.843    23756.843   -1144.3779   -1144.3779 
Loop time of 106.775 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.809 ns/day, 29.660 hours/ns, 9.365 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.59     | 106.59     | 106.59     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045972   | 0.045972   | 0.045972   |   0.0 |  0.04
Output  | 3.35e-05   | 3.35e-05   | 3.35e-05   |   0.0 |  0.00
Modify  | 0.13052    | 0.13052    | 0.13052    |   0.0 |  0.12
Other   |            | 0.01104    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224262.0 ave      224262 max      224262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224262
Ave neighs/atom = 112.13100
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 = 313.118487651523, Press = 4.11095803347571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8413.8661   -8413.8661   -8497.0388   -8497.0388    321.88698    321.88698    23756.843    23756.843   -1144.3779   -1144.3779 
   24000   -8415.3853   -8415.3853   -8495.8816   -8495.8816    311.52896    311.52896     23741.22     23741.22    144.61799    144.61799 
Loop time of 116.626 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.741 ns/day, 32.396 hours/ns, 8.574 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.43     | 116.43     | 116.43     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066146   | 0.066146   | 0.066146   |   0.0 |  0.06
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.11832    | 0.11832    | 0.11832    |   0.0 |  0.10
Other   |            | 0.01089    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224230.0 ave      224230 max      224230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224230
Ave neighs/atom = 112.11500
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 = 313.084863899335, Press = 2.79994521267474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8415.3853   -8415.3853   -8495.8816   -8495.8816    311.52896    311.52896     23741.22     23741.22    144.61799    144.61799 
   25000   -8412.1309   -8412.1309   -8494.8761   -8494.8761    320.23272    320.23272    23747.842    23747.842   0.88615858   0.88615858 
Loop time of 116.623 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.741 ns/day, 32.395 hours/ns, 8.575 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.4      | 116.4      | 116.4      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046164   | 0.046164   | 0.046164   |   0.0 |  0.04
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.16404    | 0.16404    | 0.16404    |   0.0 |  0.14
Other   |            | 0.01089    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224268.0 ave      224268 max      224268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224268
Ave neighs/atom = 112.13400
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 = 313.148994296803, Press = 3.02561840349234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8412.1309   -8412.1309   -8494.8761   -8494.8761    320.23272    320.23272    23747.842    23747.842   0.88615858   0.88615858 
   26000   -8416.8798   -8416.8798   -8496.3349   -8496.3349    307.49936    307.49936    23732.237    23732.237    667.29563    667.29563 
Loop time of 115.405 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.749 ns/day, 32.057 hours/ns, 8.665 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.16     | 115.16     | 115.16     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025838   | 0.025838   | 0.025838   |   0.0 |  0.02
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.20911    | 0.20911    | 0.20911    |   0.0 |  0.18
Other   |            | 0.01103    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224310.0 ave      224310 max      224310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224310
Ave neighs/atom = 112.15500
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 = 313.183497990133, Press = 2.64124488226168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8416.8798   -8416.8798   -8496.3349   -8496.3349    307.49936    307.49936    23732.237    23732.237    667.29563    667.29563 
   27000   -8409.7002   -8409.7002   -8493.2754   -8493.2754    323.44477    323.44477    23732.912    23732.912    1379.2392    1379.2392 
Loop time of 118.57 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.729 ns/day, 32.936 hours/ns, 8.434 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.35     | 118.35     | 118.35     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045762   | 0.045762   | 0.045762   |   0.0 |  0.04
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.14069    | 0.14069    | 0.14069    |   0.0 |  0.12
Other   |            | 0.03089    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224266.0 ave      224266 max      224266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224266
Ave neighs/atom = 112.13300
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 = 313.247287655909, Press = 1.6770406795003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8409.7002   -8409.7002   -8493.2754   -8493.2754    323.44477    323.44477    23732.912    23732.912    1379.2392    1379.2392 
   28000   -8415.4431   -8415.4431    -8495.811    -8495.811    311.03213    311.03213    23720.468    23720.468    1688.5856    1688.5856 
Loop time of 113.24 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.763 ns/day, 31.455 hours/ns, 8.831 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.07     | 113.07     | 113.07     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025651   | 0.025651   | 0.025651   |   0.0 |  0.02
Output  | 2.38e-05   | 2.38e-05   | 2.38e-05   |   0.0 |  0.00
Modify  | 0.1284     | 0.1284     | 0.1284     |   0.0 |  0.11
Other   |            | 0.01093    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224338.0 ave      224338 max      224338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224338
Ave neighs/atom = 112.16900
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
23743.4034985408

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0