# 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 2.851000025868416*${_u_distance}
variable latticeconst_converted equal 2.851000025868416*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85100002586842
Lattice spacing in x,y,z = 2.851 2.851 2.851
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.51 28.51 28.51)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000293016 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_267016608755_000-files/b'library.Fe_etesami.meam' Fe ./SM_267016608755_000-files/b'Fe_etesami.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 23173.5016817912    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5016817912/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5016817912/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5016817912/(1*1*${_u_distance})
variable      V0_metal equal 23173.5016817912/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.5016817912*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.5016817912 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8514.5883   -8514.5883        -8580        -8580       253.15       253.15    23173.502    23173.502    3014.9335    3014.9335 
    1000   -9775.3489   -9775.3489   -9836.2237   -9836.2237    235.59152    235.59152    24148.752    24148.752   -559.77641   -559.77641 
Loop time of 73.4638 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.176 ns/day, 20.407 hours/ns, 13.612 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.807     | 72.807     | 72.807     |   0.0 | 99.11
Neigh   | 0.083171   | 0.083171   | 0.083171   |   0.0 |  0.11
Comm    | 0.11734    | 0.11734    | 0.11734    |   0.0 |  0.16
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.44389    | 0.44389    | 0.44389    |   0.0 |  0.60
Other   |            | 0.01188    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3771 ave 3771 max 3771 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68014 ave 68014 max 68014 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136028 ave 136028 max 136028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136028
Ave neighs/atom = 68.014
Neighbor list builds = 4
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) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -9775.3489   -9775.3489   -9836.2237   -9836.2237    235.59152    235.59152    24148.752    24148.752   -559.77641   -559.77641 
    2000   -9777.4007   -9777.4007   -9843.8359   -9843.8359    257.11104    257.11104    24135.249    24135.249    727.90914    727.90914 
Loop time of 75.3281 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.147 ns/day, 20.924 hours/ns, 13.275 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    | 74.872     | 74.872     | 74.872     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05593    | 0.05593    | 0.05593    |   0.0 |  0.07
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.35754    | 0.35754    | 0.35754    |   0.0 |  0.47
Other   |            | 0.04241    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3798 ave 3798 max 3798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68235 ave 68235 max 68235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136470 ave 136470 max 136470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136470
Ave neighs/atom = 68.235
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) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -9777.4007   -9777.4007   -9843.8359   -9843.8359    257.11104    257.11104    24135.249    24135.249    727.90914    727.90914 
    3000   -9781.0722   -9781.0722   -9850.6496   -9850.6496    269.27198    269.27198    24143.415    24143.415    728.72647    728.72647 
Loop time of 72.5795 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.190 ns/day, 20.161 hours/ns, 13.778 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    | 72.152     | 72.152     | 72.152     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17505    | 0.17505    | 0.17505    |   0.0 |  0.24
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.23782    | 0.23782    | 0.23782    |   0.0 |  0.33
Other   |            | 0.01423    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3784 ave 3784 max 3784 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68304 ave 68304 max 68304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136608 ave 136608 max 136608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136608
Ave neighs/atom = 68.304
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) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -9781.0722   -9781.0722   -9850.6496   -9850.6496    269.27198    269.27198    24143.415    24143.415    728.72647    728.72647 
    4000   -9791.3184   -9791.3184   -9855.1139   -9855.1139    246.89542    246.89542    24141.584    24141.584    320.16923    320.16923 
Loop time of 72.1143 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.198 ns/day, 20.032 hours/ns, 13.867 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    | 71.578     | 71.578     | 71.578     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14644    | 0.14644    | 0.14644    |   0.0 |  0.20
Output  | 4.077e-05  | 4.077e-05  | 4.077e-05  |   0.0 |  0.00
Modify  | 0.3172     | 0.3172     | 0.3172     |   0.0 |  0.44
Other   |            | 0.07248    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3809 ave 3809 max 3809 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68361 ave 68361 max 68361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136722 ave 136722 max 136722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136722
Ave neighs/atom = 68.361
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) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -9791.3184   -9791.3184   -9855.1139   -9855.1139    246.89542    246.89542    24141.584    24141.584    320.16923    320.16923 
    5000   -9784.8793   -9784.8793   -9850.8892   -9850.8892    255.46526    255.46526    24159.455    24159.455   -111.48322   -111.48322 
Loop time of 71.65 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.206 ns/day, 19.903 hours/ns, 13.957 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    | 71.165     | 71.165     | 71.165     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085091   | 0.085091   | 0.085091   |   0.0 |  0.12
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35743    | 0.35743    | 0.35743    |   0.0 |  0.50
Other   |            | 0.04193    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3777 ave 3777 max 3777 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68374 ave 68374 max 68374 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136748 ave 136748 max 136748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136748
Ave neighs/atom = 68.374
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 = 258.695307486044, Press = -184.417828883186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -9784.8793   -9784.8793   -9850.8892   -9850.8892    255.46526    255.46526    24159.455    24159.455   -111.48322   -111.48322 
    6000   -9793.8536   -9793.8536      -9857.4      -9857.4    245.93109    245.93109    24159.934    24159.934     488.5308     488.5308 
Loop time of 71.6876 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.205 ns/day, 19.913 hours/ns, 13.949 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    | 71         | 71         | 71         |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28504    | 0.28504    | 0.28504    |   0.0 |  0.40
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.3302     | 0.3302     | 0.3302     |   0.0 |  0.46
Other   |            | 0.07201    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3793 ave 3793 max 3793 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68385 ave 68385 max 68385 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136770 ave 136770 max 136770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136770
Ave neighs/atom = 68.385
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 = 253.288434611217, Press = -9.29402585953912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -9793.8536   -9793.8536      -9857.4      -9857.4    245.93109    245.93109    24159.934    24159.934     488.5308     488.5308 
    7000   -9792.9394   -9792.9394   -9857.2564   -9857.2564    248.91332    248.91332    24165.153    24165.153    235.27254    235.27254 
Loop time of 71.0888 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.215 ns/day, 19.747 hours/ns, 14.067 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    | 70.762     | 70.762     | 70.762     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074365   | 0.074365   | 0.074365   |   0.0 |  0.10
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.24095    | 0.24095    | 0.24095    |   0.0 |  0.34
Other   |            | 0.0116     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3779 ave 3779 max 3779 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68366 ave 68366 max 68366 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136732 ave 136732 max 136732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136732
Ave neighs/atom = 68.366
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 = 253.772595493638, Press = -26.4740193104227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -9792.9394   -9792.9394   -9857.2564   -9857.2564    248.91332    248.91332    24165.153    24165.153    235.27254    235.27254 
    8000   -9790.6124   -9790.6124   -9857.1391   -9857.1391    257.46528    257.46528    24157.187    24157.187    1434.1677    1434.1677 
Loop time of 72.3222 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.195 ns/day, 20.090 hours/ns, 13.827 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    | 71.598     | 71.598     | 71.598     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12992    | 0.12992    | 0.12992    |   0.0 |  0.18
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.55189    | 0.55189    | 0.55189    |   0.0 |  0.76
Other   |            | 0.04195    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3785 ave 3785 max 3785 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68392 ave 68392 max 68392 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136784 ave 136784 max 136784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136784
Ave neighs/atom = 68.392
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 = 253.109262654651, Press = -7.08351387670002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -9790.6124   -9790.6124   -9857.1391   -9857.1391    257.46528    257.46528    24157.187    24157.187    1434.1677    1434.1677 
    9000   -9798.2391   -9798.2391   -9861.1818   -9861.1818    243.59494    243.59494    24153.103    24153.103    1903.8619    1903.8619 
Loop time of 70.9458 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.218 ns/day, 19.707 hours/ns, 14.095 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    | 70.483     | 70.483     | 70.483     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080591   | 0.080591   | 0.080591   |   0.0 |  0.11
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.3001     | 0.3001     | 0.3001     |   0.0 |  0.42
Other   |            | 0.08169    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3807 ave 3807 max 3807 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68493 ave 68493 max 68493 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136986 ave 136986 max 136986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136986
Ave neighs/atom = 68.493
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 = 253.439550136764, Press = -19.4459565822091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -9798.2391   -9798.2391   -9861.1818   -9861.1818    243.59494    243.59494    24153.103    24153.103    1903.8619    1903.8619 
   10000   -9792.0335   -9792.0335   -9856.1214   -9856.1214    248.02663    248.02663     24188.37     24188.37   -515.62661   -515.62661 
Loop time of 70.8549 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.219 ns/day, 19.682 hours/ns, 14.113 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.349     | 70.349     | 70.349     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084194   | 0.084194   | 0.084194   |   0.0 |  0.12
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.37991    | 0.37991    | 0.37991    |   0.0 |  0.54
Other   |            | 0.04162    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3773 ave 3773 max 3773 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68490 ave 68490 max 68490 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136980 ave 136980 max 136980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136980
Ave neighs/atom = 68.49
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 = 253.259372138158, Press = 1.53254197639066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -9792.0335   -9792.0335   -9856.1214   -9856.1214    248.02663    248.02663     24188.37     24188.37   -515.62661   -515.62661 
   11000   -9797.5825   -9797.5825   -9863.6723   -9863.6723    255.77419    255.77419    24153.212    24153.212    1781.1003    1781.1003 
Loop time of 70.9309 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.218 ns/day, 19.703 hours/ns, 14.098 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    | 70.325     | 70.325     | 70.325     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084316   | 0.084316   | 0.084316   |   0.0 |  0.12
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.44995    | 0.44995    | 0.44995    |   0.0 |  0.63
Other   |            | 0.0718     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3758 ave 3758 max 3758 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68472 ave 68472 max 68472 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136944 ave 136944 max 136944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136944
Ave neighs/atom = 68.472
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 = 253.25351441805, Press = 10.0114275530851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -9797.5825   -9797.5825   -9863.6723   -9863.6723    255.77419    255.77419    24153.212    24153.212    1781.1003    1781.1003 
   12000   -9794.5251   -9794.5251   -9861.4509   -9861.4509     259.0097     259.0097    24181.049    24181.049     -586.733     -586.733 
Loop time of 70.1261 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.232 ns/day, 19.479 hours/ns, 14.260 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.311     | 69.311     | 69.311     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11445    | 0.11445    | 0.11445    |   0.0 |  0.16
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.5984     | 0.5984     | 0.5984     |   0.0 |  0.85
Other   |            | 0.1019     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3787 ave 3787 max 3787 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68549 ave 68549 max 68549 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137098 ave 137098 max 137098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137098
Ave neighs/atom = 68.549
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 = 253.195596289432, Press = -0.729815137430582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -9794.5251   -9794.5251   -9861.4509   -9861.4509     259.0097     259.0097    24181.049    24181.049     -586.733     -586.733 
   13000   -9799.2065   -9799.2065   -9864.0462   -9864.0462    250.93613    250.93613    24179.491    24179.491    1158.1748    1158.1748 
Loop time of 65.0062 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.329 ns/day, 18.057 hours/ns, 15.383 timesteps/s
27.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.468     | 64.468     | 64.468     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086552   | 0.086552   | 0.086552   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40997    | 0.40997    | 0.40997    |   0.0 |  0.63
Other   |            | 0.04153    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3786 ave 3786 max 3786 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68446 ave 68446 max 68446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136892 ave 136892 max 136892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136892
Ave neighs/atom = 68.446
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 = 253.227533641902, Press = -0.410946361837507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -9799.2065   -9799.2065   -9864.0462   -9864.0462    250.93613    250.93613    24179.491    24179.491    1158.1748    1158.1748 
   14000   -9795.3034   -9795.3034   -9862.2666   -9862.2666    259.15456    259.15456    24142.502    24142.502    2237.9943    2237.9943 
Loop time of 67.6039 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.278 ns/day, 18.779 hours/ns, 14.792 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.103     | 67.103     | 67.103     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084114   | 0.084114   | 0.084114   |   0.0 |  0.12
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.34926    | 0.34926    | 0.34926    |   0.0 |  0.52
Other   |            | 0.06793    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3776 ave 3776 max 3776 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68534 ave 68534 max 68534 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137068 ave 137068 max 137068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137068
Ave neighs/atom = 68.534
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 = 253.210672094262, Press = 5.65643534814323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -9795.3034   -9795.3034   -9862.2666   -9862.2666    259.15456    259.15456    24142.502    24142.502    2237.9943    2237.9943 
   15000   -9799.8311   -9799.8311    -9864.468    -9864.468    250.15166    250.15166     24155.53     24155.53    2510.3306    2510.3306 
Loop time of 65.6784 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.316 ns/day, 18.244 hours/ns, 15.226 timesteps/s
27.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.133     | 65.133     | 65.133     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073958   | 0.073958   | 0.073958   |   0.0 |  0.11
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.3998     | 0.3998     | 0.3998     |   0.0 |  0.61
Other   |            | 0.07166    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3804 ave 3804 max 3804 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68586 ave 68586 max 68586 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137172 ave 137172 max 137172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137172
Ave neighs/atom = 68.586
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 = 253.173338865375, Press = 1.7743393727782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -9799.8311   -9799.8311    -9864.468    -9864.468    250.15166    250.15166     24155.53     24155.53    2510.3306    2510.3306 
   16000   -9800.0181   -9800.0181   -9863.4306   -9863.4306    245.41297    245.41297    24157.349    24157.349    1671.8066    1671.8066 
Loop time of 65.0297 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.329 ns/day, 18.064 hours/ns, 15.378 timesteps/s
27.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.572     | 64.572     | 64.572     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06641    | 0.06641    | 0.06641    |   0.0 |  0.10
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.37956    | 0.37956    | 0.37956    |   0.0 |  0.58
Other   |            | 0.0115     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3773 ave 3773 max 3773 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68652 ave 68652 max 68652 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137304 ave 137304 max 137304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137304
Ave neighs/atom = 68.652
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 = 253.259592231318, Press = 0.780870748585901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -9800.0181   -9800.0181   -9863.4306   -9863.4306    245.41297    245.41297    24157.349    24157.349    1671.8066    1671.8066 
   17000   -9796.7278   -9796.7278   -9863.7326   -9863.7326    259.31548    259.31548    24173.382    24173.382    1321.6563    1321.6563 
Loop time of 65.3398 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.322 ns/day, 18.150 hours/ns, 15.305 timesteps/s
27.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.004     | 65.004     | 65.004     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083909   | 0.083909   | 0.083909   |   0.0 |  0.13
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21059    | 0.21059    | 0.21059    |   0.0 |  0.32
Other   |            | 0.04163    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3757 ave 3757 max 3757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68537 ave 68537 max 68537 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137074 ave 137074 max 137074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137074
Ave neighs/atom = 68.537
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 = 253.173889467829, Press = 1.28131780770236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -9796.7278   -9796.7278   -9863.7326   -9863.7326    259.31548    259.31548    24173.382    24173.382    1321.6563    1321.6563 
   18000   -9803.6209   -9803.6209   -9867.7166   -9867.7166    248.05692    248.05692    24170.379    24170.379    1017.5584    1017.5584 
Loop time of 63.4229 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.617 hours/ns, 15.767 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.076     | 63.076     | 63.076     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044375   | 0.044375   | 0.044375   |   0.0 |  0.07
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29026    | 0.29026    | 0.29026    |   0.0 |  0.46
Other   |            | 0.01178    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3786 ave 3786 max 3786 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68532 ave 68532 max 68532 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137064 ave 137064 max 137064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137064
Ave neighs/atom = 68.532
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 = 253.167784900381, Press = 3.20802684343258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -9803.6209   -9803.6209   -9867.7166   -9867.7166    248.05692    248.05692    24170.379    24170.379    1017.5584    1017.5584 
   19000   -9797.9365   -9797.9365   -9864.1195   -9864.1195    256.13509    256.13509    24174.333    24174.333      1261.59      1261.59 
Loop time of 64.3378 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.343 ns/day, 17.872 hours/ns, 15.543 timesteps/s
27.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.751     | 63.751     | 63.751     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074293   | 0.074293   | 0.074293   |   0.0 |  0.12
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.50105    | 0.50105    | 0.50105    |   0.0 |  0.78
Other   |            | 0.01163    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3791 ave 3791 max 3791 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68400 ave 68400 max 68400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136800 ave 136800 max 136800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136800
Ave neighs/atom = 68.4
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 = 253.226381606611, Press = 2.40565991055492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -9797.9365   -9797.9365   -9864.1195   -9864.1195    256.13509    256.13509    24174.333    24174.333      1261.59      1261.59 
   20000    -9800.464    -9800.464   -9866.1921   -9866.1921    254.37479    254.37479    24196.157    24196.157    242.11611    242.11611 
Loop time of 62.1681 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.390 ns/day, 17.269 hours/ns, 16.085 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.705     | 61.705     | 61.705     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054507   | 0.054507   | 0.054507   |   0.0 |  0.09
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.37688    | 0.37688    | 0.37688    |   0.0 |  0.61
Other   |            | 0.0319     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3789 ave 3789 max 3789 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68531 ave 68531 max 68531 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137062 ave 137062 max 137062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137062
Ave neighs/atom = 68.531
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 = 253.145183751026, Press = -1.96337585487731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -9800.464    -9800.464   -9866.1921   -9866.1921    254.37479    254.37479    24196.157    24196.157    242.11611    242.11611 
   21000    -9802.279    -9802.279   -9867.4754   -9867.4754    252.31695    252.31695    24210.885    24210.885   -2789.2752   -2789.2752 
Loop time of 59.1284 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.461 ns/day, 16.425 hours/ns, 16.912 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.621     | 58.621     | 58.621     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10417    | 0.10417    | 0.10417    |   0.0 |  0.18
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.37006    | 0.37006    | 0.37006    |   0.0 |  0.63
Other   |            | 0.03356    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3770 ave 3770 max 3770 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68516 ave 68516 max 68516 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137032 ave 137032 max 137032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137032
Ave neighs/atom = 68.516
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 = 253.220134675441, Press = 2.35414471368201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -9802.279    -9802.279   -9867.4754   -9867.4754    252.31695    252.31695    24210.885    24210.885   -2789.2752   -2789.2752 
   22000   -9799.6349   -9799.6349   -9865.5305   -9865.5305    255.02289    255.02289    24141.158    24141.158    3078.4039    3078.4039 
Loop time of 60.3875 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.431 ns/day, 16.774 hours/ns, 16.560 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.952     | 59.952     | 59.952     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084483   | 0.084483   | 0.084483   |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30978    | 0.30978    | 0.30978    |   0.0 |  0.51
Other   |            | 0.04162    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3784 ave 3784 max 3784 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68289 ave 68289 max 68289 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136578 ave 136578 max 136578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136578
Ave neighs/atom = 68.289
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 = 253.167873706482, Press = -2.70710279694314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -9799.6349   -9799.6349   -9865.5305   -9865.5305    255.02289    255.02289    24141.158    24141.158    3078.4039    3078.4039 
   23000   -9804.2143   -9804.2143   -9869.3214   -9869.3214    251.97123    251.97123    24121.039    24121.039    4938.2035    4938.2035 
Loop time of 60.1836 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.436 ns/day, 16.718 hours/ns, 16.616 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.708     | 59.708     | 59.708     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12443    | 0.12443    | 0.12443    |   0.0 |  0.21
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.28958    | 0.28958    | 0.28958    |   0.0 |  0.48
Other   |            | 0.06169    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3764 ave 3764 max 3764 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68582 ave 68582 max 68582 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137164 ave 137164 max 137164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137164
Ave neighs/atom = 68.582
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 = 253.182121838255, Press = 1.44503226332745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -9804.2143   -9804.2143   -9869.3214   -9869.3214    251.97123    251.97123    24121.039    24121.039    4938.2035    4938.2035 
   24000   -9800.8462   -9800.8462   -9866.9602   -9866.9602    255.86809    255.86809    24199.933    24199.933    120.29509    120.29509 
Loop time of 57.256 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.509 ns/day, 15.904 hours/ns, 17.465 timesteps/s
30.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.644     | 56.644     | 56.644     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054689   | 0.054689   | 0.054689   |   0.0 |  0.10
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.3755     | 0.3755     | 0.3755     |   0.0 |  0.66
Other   |            | 0.1817     |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3793 ave 3793 max 3793 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68711 ave 68711 max 68711 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137422 ave 137422 max 137422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137422
Ave neighs/atom = 68.711
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 = 253.196029017535, Press = 2.09379421070038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -9800.8462   -9800.8462   -9866.9602   -9866.9602    255.86809    255.86809    24199.933    24199.933    120.29509    120.29509 
   25000   -9801.6213   -9801.6213   -9869.2428   -9869.2428    261.70239    261.70239    24215.168    24215.168   -1496.5932   -1496.5932 
Loop time of 54.4547 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.587 ns/day, 15.126 hours/ns, 18.364 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.988     | 53.988     | 53.988     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084308   | 0.084308   | 0.084308   |   0.0 |  0.15
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.37089    | 0.37089    | 0.37089    |   0.0 |  0.68
Other   |            | 0.01176    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3790 ave 3790 max 3790 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68503 ave 68503 max 68503 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137006 ave 137006 max 137006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137006
Ave neighs/atom = 68.503
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 = 253.173845478955, Press = 2.65081995826092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -9801.6213   -9801.6213   -9869.2428   -9869.2428    261.70239    261.70239    24215.168    24215.168   -1496.5932   -1496.5932 
   26000   -9806.3033   -9806.3033   -9871.2379   -9871.2379    251.30384    251.30384    24186.475    24186.475   -619.67458   -619.67458 
Loop time of 51.1765 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.688 ns/day, 14.216 hours/ns, 19.540 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.769     | 50.769     | 50.769     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084019   | 0.084019   | 0.084019   |   0.0 |  0.16
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.31177    | 0.31177    | 0.31177    |   0.0 |  0.61
Other   |            | 0.01149    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3796 ave 3796 max 3796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68419 ave 68419 max 68419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136838 ave 136838 max 136838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136838
Ave neighs/atom = 68.419
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 = 253.173955237712, Press = 2.4620569327237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -9806.3033   -9806.3033   -9871.2379   -9871.2379    251.30384    251.30384    24186.475    24186.475   -619.67458   -619.67458 
   27000   -9806.6576   -9806.6576   -9872.2661   -9872.2661     253.9115     253.9115     24179.59     24179.59     1222.427     1222.427 
Loop time of 50.9372 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.696 ns/day, 14.149 hours/ns, 19.632 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.617     | 50.617     | 50.617     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038634   | 0.038634   | 0.038634   |   0.0 |  0.08
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.25023    | 0.25023    | 0.25023    |   0.0 |  0.49
Other   |            | 0.03152    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3782 ave 3782 max 3782 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68531 ave 68531 max 68531 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137062 ave 137062 max 137062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137062
Ave neighs/atom = 68.531
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
24182.6603595362

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0