# 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 2.405484482645988*${_u_distance}
variable latticeconst_converted equal 2.405484482645988*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.40548448264599
Lattice spacing in x,y,z = 2.40548 2.40548 2.40548
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (24.0548 24.0548 24.0548)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000329971 secs

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000
pair_coeff    * * Na
mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 13918.9885978527    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 13918.9885978527/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 13918.9885978527/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 13918.9885978527/(1*1*${_u_distance})
variable      V0_metal equal 13918.9885978527/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 13918.9885978527*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 13918.9885978527 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.2
  ghost atom cutoff = 11.2
  binsize = 5.6, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16568.325   -16568.325   -16644.072   -16644.072       293.15       293.15    13918.989    13918.989    5812.9622    5812.9622 
    1000   -16493.544   -16493.544   -16566.809   -16566.809    283.54255    283.54255    13927.032    13927.032   -3074.1865   -3074.1865 
Loop time of 94.8674 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.911 ns/day, 26.352 hours/ns, 10.541 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.392     | 94.392     | 94.392     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19083    | 0.19083    | 0.19083    |   0.0 |  0.20
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.26761    | 0.26761    | 0.26761    |   0.0 |  0.28
Other   |            | 0.01647    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.736e+06 ave 1.736e+06 max 1.736e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1736000
Ave neighs/atom = 868
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16493.544   -16493.544   -16566.809   -16566.809    283.54255    283.54255    13927.032    13927.032   -3074.1865   -3074.1865 
    2000   -16489.364   -16489.364   -16564.664   -16564.664    291.41927    291.41927    13933.395    13933.395   -20437.149   -20437.149 
Loop time of 97.4361 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.887 ns/day, 27.066 hours/ns, 10.263 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.99      | 96.99      | 96.99      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20086    | 0.20086    | 0.20086    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.16895    | 0.16895    | 0.16895    |   0.0 |  0.17
Other   |            | 0.07653    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74014e+06 ave 1.74014e+06 max 1.74014e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740142
Ave neighs/atom = 870.071
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16489.364   -16489.364   -16564.664   -16564.664    291.41927    291.41927    13933.395    13933.395   -20437.149   -20437.149 
    3000   -16494.998   -16494.998   -16569.111   -16569.111     286.8246     286.8246    13922.233    13922.233    10195.698    10195.698 
Loop time of 95.4499 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.514 hours/ns, 10.477 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.988     | 94.988     | 94.988     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17067    | 0.17067    | 0.17067    |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.21518    | 0.21518    | 0.21518    |   0.0 |  0.23
Other   |            | 0.07644    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74012e+06 ave 1.74012e+06 max 1.74012e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740120
Ave neighs/atom = 870.06
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16494.998   -16494.998   -16569.111   -16569.111     286.8246     286.8246    13922.233    13922.233    10195.698    10195.698 
    4000    -16489.42    -16489.42   -16566.628   -16566.628     298.8039     298.8039    13921.222    13921.222    13484.321    13484.321 
Loop time of 96.2524 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.737 hours/ns, 10.389 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.926     | 95.926     | 95.926     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15025    | 0.15025    | 0.15025    |   0.0 |  0.16
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.1594     | 0.1594     | 0.1594     |   0.0 |  0.17
Other   |            | 0.0164     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74049e+06 ave 1.74049e+06 max 1.74049e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740488
Ave neighs/atom = 870.244
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -16489.42    -16489.42   -16566.628   -16566.628     298.8039     298.8039    13921.222    13921.222    13484.321    13484.321 
    5000   -16493.243   -16493.243   -16569.317   -16569.317    294.41635    294.41635    13928.087    13928.087   -6313.1315   -6313.1315 
Loop time of 97.7632 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.884 ns/day, 27.156 hours/ns, 10.229 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.282     | 97.282     | 97.282     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15078    | 0.15078    | 0.15078    |   0.0 |  0.15
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.29391    | 0.29391    | 0.29391    |   0.0 |  0.30
Other   |            | 0.03647    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74039e+06 ave 1.74039e+06 max 1.74039e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740386
Ave neighs/atom = 870.193
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 = 289.226623235455, Press = -1027.84063958392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16493.243   -16493.243   -16569.317   -16569.317    294.41635    294.41635    13928.087    13928.087   -6313.1315   -6313.1315 
    6000   -16495.955   -16495.955   -16569.249   -16569.249    283.65625    283.65625    13928.042    13928.042   -6387.2322   -6387.2322 
Loop time of 96.5692 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.825 hours/ns, 10.355 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.09      | 96.09      | 96.09      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1601     | 0.1601     | 0.1601     |   0.0 |  0.17
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24276    | 0.24276    | 0.24276    |   0.0 |  0.25
Other   |            | 0.07628    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74012e+06 ave 1.74012e+06 max 1.74012e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740118
Ave neighs/atom = 870.059
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.361415637531, Press = 8.05896471758015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16495.955   -16495.955   -16569.249   -16569.249    283.65625    283.65625    13928.042    13928.042   -6387.2322   -6387.2322 
    7000   -16490.991   -16490.991   -16568.613   -16568.613    300.40391    300.40391    13920.762    13920.762    14816.417    14816.417 
Loop time of 105.415 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.820 ns/day, 29.282 hours/ns, 9.486 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.1      | 105.1      | 105.1      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11128    | 0.11128    | 0.11128    |   0.0 |  0.11
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16778    | 0.16778    | 0.16778    |   0.0 |  0.16
Other   |            | 0.03645    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.73989e+06 ave 1.73989e+06 max 1.73989e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739888
Ave neighs/atom = 869.944
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.092808631635, Press = 21.3338716053825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16490.991   -16490.991   -16568.613   -16568.613    300.40391    300.40391    13920.762    13920.762    14816.417    14816.417 
    8000   -16495.024   -16495.024   -16569.898   -16569.898    289.76991    289.76991    13922.651    13922.651    8589.8327    8589.8327 
Loop time of 124.654 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.693 ns/day, 34.626 hours/ns, 8.022 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.09     | 124.09     | 124.09     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21307    | 0.21307    | 0.21307    |   0.0 |  0.17
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.3162     | 0.3162     | 0.3162     |   0.0 |  0.25
Other   |            | 0.03242    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74059e+06 ave 1.74059e+06 max 1.74059e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740588
Ave neighs/atom = 870.294
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 = 291.643363261466, Press = -70.2252151588978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16495.024   -16495.024   -16569.898   -16569.898    289.76991    289.76991    13922.651    13922.651    8589.8327    8589.8327 
    9000   -16492.411   -16492.411   -16568.711   -16568.711     295.2922     295.2922    13932.248    13932.248   -18092.233   -18092.233 
Loop time of 107.02 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.807 ns/day, 29.728 hours/ns, 9.344 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.49     | 106.49     | 106.49     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25199    | 0.25199    | 0.25199    |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24504    | 0.24504    | 0.24504    |   0.0 |  0.23
Other   |            | 0.03645    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74044e+06 ave 1.74044e+06 max 1.74044e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740440
Ave neighs/atom = 870.22
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.074382169429, Press = -21.3894743866559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16492.411   -16492.411   -16568.711   -16568.711     295.2922     295.2922    13932.248    13932.248   -18092.233   -18092.233 
   10000   -16494.453   -16494.453   -16568.025   -16568.025    284.73282    284.73282    13926.832    13926.832   -2934.0331   -2934.0331 
Loop time of 107.625 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.803 ns/day, 29.896 hours/ns, 9.291 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.22     | 107.22     | 107.22     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.108      | 0.108      | 0.108      |   0.0 |  0.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23641    | 0.23641    | 0.23641    |   0.0 |  0.22
Other   |            | 0.05633    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74003e+06 ave 1.74003e+06 max 1.74003e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740034
Ave neighs/atom = 870.017
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 = 291.923366143346, Press = 11.5354616793481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16494.453   -16494.453   -16568.025   -16568.025    284.73282    284.73282    13926.832    13926.832   -2934.0331   -2934.0331 
   11000   -16490.887   -16490.887   -16565.162   -16565.162    287.45416    287.45416    13920.649    13920.649    15443.282    15443.282 
Loop time of 108.629 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.795 ns/day, 30.175 hours/ns, 9.206 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.06     | 108.06     | 108.06     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32312    | 0.32312    | 0.32312    |   0.0 |  0.30
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.21337    | 0.21337    | 0.21337    |   0.0 |  0.20
Other   |            | 0.03668    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74022e+06 ave 1.74022e+06 max 1.74022e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740224
Ave neighs/atom = 870.112
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 = 291.915603435934, Press = 3.30340209803405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16490.887   -16490.887   -16565.162   -16565.162    287.45416    287.45416    13920.649    13920.649    15443.282    15443.282 
   12000   -16489.429   -16489.429   -16565.118   -16565.118    292.92353    292.92353    13927.091    13927.091   -2636.2552   -2636.2552 
Loop time of 106.547 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.811 ns/day, 29.596 hours/ns, 9.386 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.02     | 106.02     | 106.02     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15177    | 0.15177    | 0.15177    |   0.0 |  0.14
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31905    | 0.31905    | 0.31905    |   0.0 |  0.30
Other   |            | 0.05651    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74063e+06 ave 1.74063e+06 max 1.74063e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740626
Ave neighs/atom = 870.313
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.022132543334, Press = -17.3921698330242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16489.429   -16489.429   -16565.118   -16565.118    292.92353    292.92353    13927.091    13927.091   -2636.2552   -2636.2552 
   13000   -16493.175   -16493.175   -16569.329   -16569.329    294.72418    294.72418    13930.091    13930.091   -12229.406   -12229.406 
Loop time of 108.135 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.799 ns/day, 30.037 hours/ns, 9.248 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.8      | 107.8      | 107.8      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13145    | 0.13145    | 0.13145    |   0.0 |  0.12
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18669    | 0.18669    | 0.18669    |   0.0 |  0.17
Other   |            | 0.01638    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74045e+06 ave 1.74045e+06 max 1.74045e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740454
Ave neighs/atom = 870.227
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.41498352801, Press = -2.62503854417754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16493.175   -16493.175   -16569.329   -16569.329    294.72418    294.72418    13930.091    13930.091   -12229.406   -12229.406 
   14000   -16489.795   -16489.795   -16567.065   -16567.065    299.04413    299.04413    13922.891    13922.891    8893.4165    8893.4165 
Loop time of 125.258 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.690 ns/day, 34.794 hours/ns, 7.984 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.55     | 124.55     | 124.55     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31886    | 0.31886    | 0.31886    |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25212    | 0.25212    | 0.25212    |   0.0 |  0.20
Other   |            | 0.1365     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74027e+06 ave 1.74027e+06 max 1.74027e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740266
Ave neighs/atom = 870.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.778552157819, Press = 17.4698884926191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16489.795   -16489.795   -16567.065   -16567.065    299.04413    299.04413    13922.891    13922.891    8893.4165    8893.4165 
   15000   -16492.243   -16492.243   -16567.755   -16567.755     292.2406     292.2406     13918.32     13918.32    21695.765    21695.765 
Loop time of 120.924 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.714 ns/day, 33.590 hours/ns, 8.270 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    | 120.42     | 120.42     | 120.42     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19796    | 0.19796    | 0.19796    |   0.0 |  0.16
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.25196    | 0.25196    | 0.25196    |   0.0 |  0.21
Other   |            | 0.05659    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74081e+06 ave 1.74081e+06 max 1.74081e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740808
Ave neighs/atom = 870.404
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.843469446498, Press = -4.6721105408644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16492.243   -16492.243   -16567.755   -16567.755     292.2406     292.2406     13918.32     13918.32    21695.765    21695.765 
   16000   -16494.208   -16494.208   -16569.086   -16569.086    289.78314    289.78314     13928.28     13928.28   -6986.8291   -6986.8291 
Loop time of 118.987 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.726 ns/day, 33.052 hours/ns, 8.404 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.41     | 118.41     | 118.41     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31195    | 0.31195    | 0.31195    |   0.0 |  0.26
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23131    | 0.23131    | 0.23131    |   0.0 |  0.19
Other   |            | 0.03646    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74051e+06 ave 1.74051e+06 max 1.74051e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740508
Ave neighs/atom = 870.254
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.943840188967, Press = -7.8053073225308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16494.208   -16494.208   -16569.086   -16569.086    289.78314    289.78314     13928.28     13928.28   -6986.8291   -6986.8291 
   17000   -16491.473   -16491.473   -16566.864   -16566.864    291.77108    291.77108    13927.716    13927.716   -5110.5384   -5110.5384 
Loop time of 117.479 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.735 ns/day, 32.633 hours/ns, 8.512 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.98     | 116.98     | 116.98     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21151    | 0.21151    | 0.21151    |   0.0 |  0.18
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.25171    | 0.25171    | 0.25171    |   0.0 |  0.21
Other   |            | 0.03655    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74022e+06 ave 1.74022e+06 max 1.74022e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740218
Ave neighs/atom = 870.109
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.964020156924, Press = 1.71614008784929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16491.473   -16491.473   -16566.864   -16566.864    291.77108    291.77108    13927.716    13927.716   -5110.5384   -5110.5384 
   18000   -16493.756   -16493.756   -16569.732   -16569.732    294.03723    294.03723    13922.843    13922.843    8398.8417    8398.8417 
Loop time of 119.279 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.724 ns/day, 33.133 hours/ns, 8.384 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.87     | 118.87     | 118.87     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1111     | 0.1111     | 0.1111     |   0.0 |  0.09
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.26117    | 0.26117    | 0.26117    |   0.0 |  0.22
Other   |            | 0.03644    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74032e+06 ave 1.74032e+06 max 1.74032e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740322
Ave neighs/atom = 870.161
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.153601642429, Press = 4.11861532693405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16493.756   -16493.756   -16569.732   -16569.732    294.03723    294.03723    13922.843    13922.843    8398.8417    8398.8417 
   19000   -16490.397   -16490.397   -16566.393   -16566.393    294.10912    294.10912    13922.359    13922.359    10536.687    10536.687 
Loop time of 117.414 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.736 ns/day, 32.615 hours/ns, 8.517 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.95     | 116.95     | 116.95     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25131    | 0.25131    | 0.25131    |   0.0 |  0.21
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17122    | 0.17122    | 0.17122    |   0.0 |  0.15
Other   |            | 0.04635    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74041e+06 ave 1.74041e+06 max 1.74041e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740408
Ave neighs/atom = 870.204
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.248484081853, Press = -7.72121807444815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16490.397   -16490.397   -16566.393   -16566.393    294.10912    294.10912    13922.359    13922.359    10536.687    10536.687 
   20000   -16489.012   -16489.012   -16564.949   -16564.949    293.88387    293.88387    13936.308    13936.308   -28714.199   -28714.199 
Loop time of 113.527 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.761 ns/day, 31.535 hours/ns, 8.808 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.16     | 113.16     | 113.16     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15152    | 0.15152    | 0.15152    |   0.0 |  0.13
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18161    | 0.18161    | 0.18161    |   0.0 |  0.16
Other   |            | 0.0366     |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.7405e+06 ave 1.7405e+06 max 1.7405e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740500
Ave neighs/atom = 870.25
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.216760026977, Press = -10.5942142690792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16489.012   -16489.012   -16564.949   -16564.949    293.88387    293.88387    13936.308    13936.308   -28714.199   -28714.199 
   21000   -16491.947   -16491.947    -16567.35    -16567.35    291.81483    291.81483    13926.952    13926.952   -2759.4219   -2759.4219 
Loop time of 108.622 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.795 ns/day, 30.173 hours/ns, 9.206 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.23     | 108.23     | 108.23     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14448    | 0.14448    | 0.14448    |   0.0 |  0.13
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.23308    | 0.23308    | 0.23308    |   0.0 |  0.21
Other   |            | 0.01637    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.73992e+06 ave 1.73992e+06 max 1.73992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739916
Ave neighs/atom = 869.958
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.391471012347, Press = 2.9814985394686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16491.947   -16491.947    -16567.35    -16567.35    291.81483    291.81483    13926.952    13926.952   -2759.4219   -2759.4219 
   22000   -16489.319   -16489.319   -16566.923   -16566.923    300.33536    300.33536    13923.451    13923.451     7326.832     7326.832 
Loop time of 108.428 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.797 ns/day, 30.119 hours/ns, 9.223 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.97     | 107.97     | 107.97     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1912     | 0.1912     | 0.1912     |   0.0 |  0.18
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21217    | 0.21217    | 0.21217    |   0.0 |  0.20
Other   |            | 0.05681    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74042e+06 ave 1.74042e+06 max 1.74042e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740424
Ave neighs/atom = 870.212
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.428604202067, Press = 1.85347726415564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16489.319   -16489.319   -16566.923   -16566.923    300.33536    300.33536    13923.451    13923.451     7326.832     7326.832 
   23000   -16492.986   -16492.986   -16567.267   -16567.267    287.47518    287.47518    13925.483    13925.483     1474.912     1474.912 
Loop time of 104.63 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.826 ns/day, 29.064 hours/ns, 9.557 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.11     | 104.11     | 104.11     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18058    | 0.18058    | 0.18058    |   0.0 |  0.17
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.26233    | 0.26233    | 0.26233    |   0.0 |  0.25
Other   |            | 0.07643    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74046e+06 ave 1.74046e+06 max 1.74046e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740464
Ave neighs/atom = 870.232
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.47910075399, Press = -3.62462667765927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16492.986   -16492.986   -16567.267   -16567.267    287.47518    287.47518    13925.483    13925.483     1474.912     1474.912 
   24000    -16496.87    -16496.87    -16570.04    -16570.04    283.17495    283.17495    13931.158    13931.158   -15732.047   -15732.047 
Loop time of 101.829 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.848 ns/day, 28.286 hours/ns, 9.820 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.36     | 101.36     | 101.36     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21055    | 0.21055    | 0.21055    |   0.0 |  0.21
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.212      | 0.212      | 0.212      |   0.0 |  0.21
Other   |            | 0.04627    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74058e+06 ave 1.74058e+06 max 1.74058e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740580
Ave neighs/atom = 870.29
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.424525192586, Press = -3.27238372341355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -16496.87    -16496.87    -16570.04    -16570.04    283.17495    283.17495    13931.158    13931.158   -15732.047   -15732.047 
   25000   -16491.088   -16491.088   -16565.772   -16565.772     289.0346     289.0346    13926.013    13926.013   -66.011391   -66.011391 
Loop time of 95.3444 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.906 ns/day, 26.485 hours/ns, 10.488 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.979     | 94.979     | 94.979     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14077    | 0.14077    | 0.14077    |   0.0 |  0.15
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.19243    | 0.19243    | 0.19243    |   0.0 |  0.20
Other   |            | 0.03171    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.73995e+06 ave 1.73995e+06 max 1.73995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739950
Ave neighs/atom = 869.975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.31678563719, Press = 8.23745670545261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16491.088   -16491.088   -16565.772   -16565.772     289.0346     289.0346    13926.013    13926.013   -66.011391   -66.011391 
   26000   -16495.174   -16495.174   -16569.164   -16569.164    286.34696    286.34696    13919.242    13919.242    18723.991    18723.991 
Loop time of 88.2283 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.979 ns/day, 24.508 hours/ns, 11.334 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.885     | 87.885     | 87.885     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13294    | 0.13294    | 0.13294    |   0.0 |  0.15
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19418    | 0.19418    | 0.19418    |   0.0 |  0.22
Other   |            | 0.01634    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74028e+06 ave 1.74028e+06 max 1.74028e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740284
Ave neighs/atom = 870.142
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.197394046127, Press = 1.11691530875065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16495.174   -16495.174   -16569.164   -16569.164    286.34696    286.34696    13919.242    13919.242    18723.991    18723.991 
   27000   -16492.652   -16492.652   -16567.463   -16567.463    289.52794    289.52794    13927.001    13927.001   -3158.8581   -3158.8581 
Loop time of 99.5689 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.868 ns/day, 27.658 hours/ns, 10.043 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.189     | 99.189     | 99.189     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.146      | 0.146      | 0.146      |   0.0 |  0.15
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.17732    | 0.17732    | 0.17732    |   0.0 |  0.18
Other   |            | 0.05625    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.74051e+06 ave 1.74051e+06 max 1.74051e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1740508
Ave neighs/atom = 870.254
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.190925546953, Press = -4.12577461258987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16492.652   -16492.652   -16567.463   -16567.463    289.52794    289.52794    13927.001    13927.001   -3158.8581   -3158.8581 
   28000   -16488.016   -16488.016   -16564.604   -16564.604    296.40639    296.40639    13930.044    13930.044   -10952.398   -10952.398 
Loop time of 103.646 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.834 ns/day, 28.791 hours/ns, 9.648 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.14     | 103.14     | 103.14     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22122    | 0.22122    | 0.22122    |   0.0 |  0.21
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.25066    | 0.25066    | 0.25066    |   0.0 |  0.24
Other   |            | 0.03612    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.73997e+06 ave 1.73997e+06 max 1.73997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1739974
Ave neighs/atom = 869.987
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
13925.9396119191

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0