# 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 2.850997872650624*${_u_distance}
variable latticeconst_converted equal 2.850997872650624*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85099787265062
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 = 0.000223875 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_652425777808_000-files/b'Fe3C_library_Liyanage_2014.meam' Fe C ./SM_652425777808_000-files/b'Fe3C_Liyanage_2014.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 23173.4491764686    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4491764686/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4491764686/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4491764686/(1*1*${_u_distance})
variable      V0_metal equal 23173.4491764686/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.4491764686*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.4491764686 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8489.4196   -8489.4196   -8559.9991   -8559.9991       273.15       273.15    23173.449    23173.449    3253.1674    3253.1674 
    1000   -8424.6309   -8424.6309   -8497.0737   -8497.0737    280.36142    280.36142    23492.459    23492.459    -3347.269    -3347.269 
Loop time of 107.209 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.806 ns/day, 29.780 hours/ns, 9.328 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    | 106.56     | 106.56     | 106.56     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14978    | 0.14978    | 0.14978    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42857    | 0.42857    | 0.42857    |   0.0 |  0.40
Other   |            | 0.0732     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112000 ave 112000 max 112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8424.6309   -8424.6309   -8497.0737   -8497.0737    280.36142    280.36142    23492.459    23492.459    -3347.269    -3347.269 
    2000    -8419.493    -8419.493   -8489.4605   -8489.4605    270.78156    270.78156    23464.992    23464.992    700.23695    700.23695 
Loop time of 102.975 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.839 ns/day, 28.604 hours/ns, 9.711 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    | 102.6      | 102.6      | 102.6      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027708   | 0.027708   | 0.027708   |   0.0 |  0.03
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.33087    | 0.33087    | 0.33087    |   0.0 |  0.32
Other   |            | 0.01246    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108215 ave 108215 max 108215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216430 ave 216430 max 216430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216430
Ave neighs/atom = 108.215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8419.493    -8419.493   -8489.4605   -8489.4605    270.78156    270.78156    23464.992    23464.992    700.23695    700.23695 
    3000   -8424.9576   -8424.9576   -8495.0986   -8495.0986     271.4529     271.4529    23444.824    23444.824    792.67598    792.67598 
Loop time of 100.659 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.858 ns/day, 27.961 hours/ns, 9.935 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    | 100.2      | 100.2      | 100.2      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086668   | 0.086668   | 0.086668   |   0.0 |  0.09
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.29637    | 0.29637    | 0.29637    |   0.0 |  0.29
Other   |            | 0.0718     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108023 ave 108023 max 108023 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216046 ave 216046 max 216046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216046
Ave neighs/atom = 108.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8424.9576   -8424.9576   -8495.0986   -8495.0986     271.4529     271.4529    23444.824    23444.824    792.67598    792.67598 
    4000   -8420.7173   -8420.7173   -8492.4015   -8492.4015    277.42516    277.42516    23469.184    23469.184   -210.66169   -210.66169 
Loop time of 100.713 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.858 ns/day, 27.976 hours/ns, 9.929 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    | 100.08     | 100.08     | 100.08     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20689    | 0.20689    | 0.20689    |   0.0 |  0.21
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.38765    | 0.38765    | 0.38765    |   0.0 |  0.38
Other   |            | 0.04206    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108504 ave 108504 max 108504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217008 ave 217008 max 217008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217008
Ave neighs/atom = 108.504
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8420.7173   -8420.7173   -8492.4015   -8492.4015    277.42516    277.42516    23469.184    23469.184   -210.66169   -210.66169 
    5000   -8422.8164   -8422.8164   -8491.6824   -8491.6824     266.5188     266.5188    23483.382    23483.382   -1218.1533   -1218.1533 
Loop time of 100.55 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.859 ns/day, 27.931 hours/ns, 9.945 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    | 100.2      | 100.2      | 100.2      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086959   | 0.086959   | 0.086959   |   0.0 |  0.09
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25338    | 0.25338    | 0.25338    |   0.0 |  0.25
Other   |            | 0.01191    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108175 ave 108175 max 108175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216350 ave 216350 max 216350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216350
Ave neighs/atom = 108.175
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 = 268.301671125347, Press = -135.650912297544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8422.8164   -8422.8164   -8491.6824   -8491.6824     266.5188     266.5188    23483.382    23483.382   -1218.1533   -1218.1533 
    6000   -8422.2057   -8422.2057   -8492.9783   -8492.9783    273.89737    273.89737    23432.967    23432.967    2319.9358    2319.9358 
Loop time of 100.163 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.863 ns/day, 27.823 hours/ns, 9.984 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    | 99.494     | 99.494     | 99.494     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11678    | 0.11678    | 0.11678    |   0.0 |  0.12
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.54039    | 0.54039    | 0.54039    |   0.0 |  0.54
Other   |            | 0.01203    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108020 ave 108020 max 108020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216040 ave 216040 max 216040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216040
Ave neighs/atom = 108.02
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 = 272.254202273293, Press = -0.958222827262117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8422.2057   -8422.2057   -8492.9783   -8492.9783    273.89737    273.89737    23432.967    23432.967    2319.9358    2319.9358 
    7000   -8421.7728   -8421.7728   -8492.2823   -8492.2823    272.87895    272.87895    23503.119    23503.119    -2734.974    -2734.974 
Loop time of 100.241 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.862 ns/day, 27.845 hours/ns, 9.976 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    | 99.542     | 99.542     | 99.542     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11696    | 0.11696    | 0.11696    |   0.0 |  0.12
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.51067    | 0.51067    | 0.51067    |   0.0 |  0.51
Other   |            | 0.07206    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108342 ave 108342 max 108342 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216684 ave 216684 max 216684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216684
Ave neighs/atom = 108.342
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 = 272.646585833422, Press = 20.1453868024324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8421.7728   -8421.7728   -8492.2823   -8492.2823    272.87895    272.87895    23503.119    23503.119    -2734.974    -2734.974 
    8000   -8423.1462   -8423.1462   -8493.5104   -8493.5104    272.31671    272.31671    23445.899    23445.899    1445.8086    1445.8086 
Loop time of 99.3953 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.869 ns/day, 27.610 hours/ns, 10.061 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    | 98.816     | 98.816     | 98.816     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11655    | 0.11655    | 0.11655    |   0.0 |  0.12
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.45064    | 0.45064    | 0.45064    |   0.0 |  0.45
Other   |            | 0.0119     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108141 ave 108141 max 108141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216282 ave 216282 max 216282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216282
Ave neighs/atom = 108.141
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.652224137368, Press = -20.3643683980937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8423.1462   -8423.1462   -8493.5104   -8493.5104    272.31671    272.31671    23445.899    23445.899    1445.8086    1445.8086 
    9000   -8421.5644   -8421.5644   -8492.8733   -8492.8733    275.97304    275.97304    23468.141    23468.141   -251.24855   -251.24855 
Loop time of 95.643 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.567 hours/ns, 10.456 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.204     | 95.204     | 95.204     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15654    | 0.15654    | 0.15654    |   0.0 |  0.16
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24041    | 0.24041    | 0.24041    |   0.0 |  0.25
Other   |            | 0.04195    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108463 ave 108463 max 108463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216926 ave 216926 max 216926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216926
Ave neighs/atom = 108.463
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 = 273.526626442574, Press = 11.4518321281614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8421.5644   -8421.5644   -8492.8733   -8492.8733    275.97304    275.97304    23468.141    23468.141   -251.24855   -251.24855 
   10000   -8424.3293   -8424.3293   -8492.8486   -8492.8486    265.17674    265.17674    23457.484    23457.484    359.18352    359.18352 
Loop time of 96.4133 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.781 hours/ns, 10.372 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.944     | 95.944     | 95.944     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11647    | 0.11647    | 0.11647    |   0.0 |  0.12
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.3413     | 0.3413     | 0.3413     |   0.0 |  0.35
Other   |            | 0.0119     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108391 ave 108391 max 108391 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216782 ave 216782 max 216782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216782
Ave neighs/atom = 108.391
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 = 273.457312369266, Press = -3.65896107610215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8424.3293   -8424.3293   -8492.8486   -8492.8486    265.17674    265.17674    23457.484    23457.484    359.18352    359.18352 
   11000   -8420.9499   -8420.9499   -8490.9991   -8490.9991    271.09763    271.09763    23456.151    23456.151    1179.1779    1179.1779 
Loop time of 91.9471 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.940 ns/day, 25.541 hours/ns, 10.876 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.519     | 91.519     | 91.519     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046101   | 0.046101   | 0.046101   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3701     | 0.3701     | 0.3701     |   0.0 |  0.40
Other   |            | 0.01185    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108351 ave 108351 max 108351 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216702 ave 216702 max 216702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216702
Ave neighs/atom = 108.351
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 = 273.57387935365, Press = 4.82364922214771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8420.9499   -8420.9499   -8490.9991   -8490.9991    271.09763    271.09763    23456.151    23456.151    1179.1779    1179.1779 
   12000   -8422.3506   -8422.3506   -8494.0278   -8494.0278    277.39838    277.39838     23498.33     23498.33   -2832.5384   -2832.5384 
Loop time of 92.4483 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.935 ns/day, 25.680 hours/ns, 10.817 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.895     | 91.895     | 91.895     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11618    | 0.11618    | 0.11618    |   0.0 |  0.13
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.42054    | 0.42054    | 0.42054    |   0.0 |  0.45
Other   |            | 0.01657    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108242 ave 108242 max 108242 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216484 ave 216484 max 216484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216484
Ave neighs/atom = 108.242
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 = 273.505971544285, Press = -8.6366024394485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8422.3506   -8422.3506   -8494.0278   -8494.0278    277.39838    277.39838     23498.33     23498.33   -2832.5384   -2832.5384 
   13000   -8420.8785   -8420.8785   -8493.0858   -8493.0858     279.4498     279.4498    23429.054    23429.054    2791.3439    2791.3439 
Loop time of 92.3038 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.936 ns/day, 25.640 hours/ns, 10.834 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.749     | 91.749     | 91.749     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11268    | 0.11268    | 0.11268    |   0.0 |  0.12
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.40012    | 0.40012    | 0.40012    |   0.0 |  0.43
Other   |            | 0.04197    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108104 ave 108104 max 108104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216208 ave 216208 max 216208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216208
Ave neighs/atom = 108.104
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 = 273.835368744572, Press = 3.06997755970811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8420.8785   -8420.8785   -8493.0858   -8493.0858     279.4498     279.4498    23429.054    23429.054    2791.3439    2791.3439 
   14000   -8421.8615   -8421.8615   -8492.9056   -8492.9056    274.94801    274.94801    23494.434    23494.434   -2208.3028   -2208.3028 
Loop time of 88.9644 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.971 ns/day, 24.712 hours/ns, 11.240 timesteps/s
28.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.535     | 88.535     | 88.535     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056539   | 0.056539   | 0.056539   |   0.0 |  0.06
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36078    | 0.36078    | 0.36078    |   0.0 |  0.41
Other   |            | 0.01183    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108457 ave 108457 max 108457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216914 ave 216914 max 216914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216914
Ave neighs/atom = 108.457
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 = 273.886481608718, Press = 1.45288591059686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8421.8615   -8421.8615   -8492.9056   -8492.9056    274.94801    274.94801    23494.434    23494.434   -2208.3028   -2208.3028 
   15000   -8424.1172   -8424.1172   -8494.5982   -8494.5982    272.76842    272.76842    23451.927    23451.927    521.64697    521.64697 
Loop time of 84.3639 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.024 ns/day, 23.434 hours/ns, 11.853 timesteps/s
29.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.864     | 83.864     | 83.864     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15661    | 0.15661    | 0.15661    |   0.0 |  0.19
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.30106    | 0.30106    | 0.30106    |   0.0 |  0.36
Other   |            | 0.04201    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108097 ave 108097 max 108097 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216194 ave 216194 max 216194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216194
Ave neighs/atom = 108.097
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 = 273.794077151694, Press = 0.28776767747109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8424.1172   -8424.1172   -8494.5982   -8494.5982    272.76842    272.76842    23451.927    23451.927    521.64697    521.64697 
   16000   -8420.7891   -8420.7891   -8492.2912   -8492.2912    276.72055    276.72055     23457.78     23457.78    712.37511    712.37511 
Loop time of 84.6249 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.021 ns/day, 23.507 hours/ns, 11.817 timesteps/s
29.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.127     | 84.127     | 84.127     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046399   | 0.046399   | 0.046399   |   0.0 |  0.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.34926    | 0.34926    | 0.34926    |   0.0 |  0.41
Other   |            | 0.102      |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108408 ave 108408 max 108408 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216816 ave 216816 max 216816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216816
Ave neighs/atom = 108.408
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 = 273.57344361175, Press = 1.33270640817806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8420.7891   -8420.7891   -8492.2912   -8492.2912    276.72055    276.72055     23457.78     23457.78    712.37511    712.37511 
   17000   -8423.2056   -8423.2056   -8492.2415   -8492.2415    267.17613    267.17613    23480.751    23480.751   -1026.1168   -1026.1168 
Loop time of 78.5955 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.099 ns/day, 21.832 hours/ns, 12.723 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.297     | 78.297     | 78.297     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076467   | 0.076467   | 0.076467   |   0.0 |  0.10
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13029    | 0.13029    | 0.13029    |   0.0 |  0.17
Other   |            | 0.09182    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108311 ave 108311 max 108311 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216622 ave 216622 max 216622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216622
Ave neighs/atom = 108.311
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 = 273.349452092746, Press = -1.54175543300767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8423.2056   -8423.2056   -8492.2415   -8492.2415    267.17613    267.17613    23480.751    23480.751   -1026.1168   -1026.1168 
   18000    -8420.358    -8420.358   -8494.1747   -8494.1747    285.67826    285.67826    23435.031    23435.031    2057.3019    2057.3019 
Loop time of 73.1908 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.180 ns/day, 20.331 hours/ns, 13.663 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.901     | 72.901     | 72.901     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047294   | 0.047294   | 0.047294   |   0.0 |  0.06
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23055    | 0.23055    | 0.23055    |   0.0 |  0.31
Other   |            | 0.01172    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108238 ave 108238 max 108238 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216476 ave 216476 max 216476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216476
Ave neighs/atom = 108.238
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 = 273.309351962585, Press = -1.82015584526961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -8420.358    -8420.358   -8494.1747   -8494.1747    285.67826    285.67826    23435.031    23435.031    2057.3019    2057.3019 
   19000   -8421.2242   -8421.2242   -8493.5031   -8493.5031    279.72699    279.72699    23501.261    23501.261   -2775.0169   -2775.0169 
Loop time of 71.5673 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.207 ns/day, 19.880 hours/ns, 13.973 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    | 71.219     | 71.219     | 71.219     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046065   | 0.046065   | 0.046065   |   0.0 |  0.06
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.27061    | 0.27061    | 0.27061    |   0.0 |  0.38
Other   |            | 0.03191    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108564 ave 108564 max 108564 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217128 ave 217128 max 217128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217128
Ave neighs/atom = 108.564
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 = 273.250154915505, Press = 4.22694957784913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8421.2242   -8421.2242   -8493.5031   -8493.5031    279.72699    279.72699    23501.261    23501.261   -2775.0169   -2775.0169 
   20000   -8423.1978   -8423.1978   -8494.8148   -8494.8148    277.16545    277.16545    23456.209    23456.209    165.24358    165.24358 
Loop time of 69.3683 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.246 ns/day, 19.269 hours/ns, 14.416 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.924     | 68.924     | 68.924     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06631    | 0.06631    | 0.06631    |   0.0 |  0.10
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.34669    | 0.34669    | 0.34669    |   0.0 |  0.50
Other   |            | 0.03179    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108176 ave 108176 max 108176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216352 ave 216352 max 216352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216352
Ave neighs/atom = 108.176
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 = 273.234122433342, Press = -3.01510301749281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8423.1978   -8423.1978   -8494.8148   -8494.8148    277.16545    277.16545    23456.209    23456.209    165.24358    165.24358 
   21000   -8423.0268   -8423.0268   -8493.2858   -8493.2858    271.90943    271.90943    23461.547    23461.547    23.966494    23.966494 
Loop time of 68.1704 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.267 ns/day, 18.936 hours/ns, 14.669 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.813     | 67.813     | 67.813     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10626    | 0.10626    | 0.10626    |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19972    | 0.19972    | 0.19972    |   0.0 |  0.29
Other   |            | 0.05174    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108402 ave 108402 max 108402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216804 ave 216804 max 216804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216804
Ave neighs/atom = 108.402
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 = 273.157194355008, Press = 1.99554377008974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8423.0268   -8423.0268   -8493.2858   -8493.2858    271.90943    271.90943    23461.547    23461.547    23.966494    23.966494 
   22000   -8419.8136   -8419.8136   -8492.8048   -8492.8048    282.48357    282.48357    23488.758    23488.758   -1501.6234   -1501.6234 
Loop time of 67.2197 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.285 ns/day, 18.672 hours/ns, 14.877 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.941     | 66.941     | 66.941     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046262   | 0.046262   | 0.046262   |   0.0 |  0.07
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2003     | 0.2003     | 0.2003     |   0.0 |  0.30
Other   |            | 0.03197    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108325 ave 108325 max 108325 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216650 ave 216650 max 216650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216650
Ave neighs/atom = 108.325
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 = 273.066289866878, Press = -2.03691280198758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8419.8136   -8419.8136   -8492.8048   -8492.8048    282.48357    282.48357    23488.758    23488.758   -1501.6234   -1501.6234 
   23000   -8422.1442   -8422.1442   -8492.1147   -8492.1147    270.79317    270.79317     23446.14     23446.14    1657.9937    1657.9937 
Loop time of 63.488 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.636 hours/ns, 15.751 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.103     | 63.103     | 63.103     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1064     | 0.1064     | 0.1064     |   0.0 |  0.17
Output  | 0.020087   | 0.020087   | 0.020087   |   0.0 |  0.03
Modify  | 0.22655    | 0.22655    | 0.22655    |   0.0 |  0.36
Other   |            | 0.03191    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108170 ave 108170 max 108170 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216340 ave 216340 max 216340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216340
Ave neighs/atom = 108.17
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.065166510537, Press = 0.797920881066596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8422.1442   -8422.1442   -8492.1147   -8492.1147    270.79317    270.79317     23446.14     23446.14    1657.9937    1657.9937 
   24000   -8419.7162   -8419.7162   -8491.6387   -8491.6387     278.3474     278.3474    23504.252    23504.252   -2634.0291   -2634.0291 
Loop time of 66.1104 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.307 ns/day, 18.364 hours/ns, 15.126 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.629     | 65.629     | 65.629     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10809    | 0.10809    | 0.10809    |   0.0 |  0.16
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.34065    | 0.34065    | 0.34065    |   0.0 |  0.52
Other   |            | 0.03209    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108374 ave 108374 max 108374 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216748 ave 216748 max 216748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216748
Ave neighs/atom = 108.374
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23465.4063720193

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0