# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.851000025868416*${_u_distance}
variable latticeconst_converted equal 2.851000025868416*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85100002586842
Lattice spacing in x,y,z = 2.851 2.851 2.851
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.51 28.51 28.51)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000250816 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_267016608755_000-files/b'library.Fe_etesami.meam' Fe ./SM_267016608755_000-files/b'Fe_etesami.meam' Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23173.5016817912    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5016817912/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5016817912/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5016817912/(1*1*${_u_distance})
variable      V0_metal equal 23173.5016817912/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.5016817912*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.5016817912 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8499.0848   -8499.0848        -8580        -8580       313.15       313.15    23173.502    23173.502    3729.5222    3729.5222 
    1000   -9754.2811   -9754.2811   -9830.7247   -9830.7247    295.84435    295.84435    24139.348    24139.348    765.34357    765.34357 
Loop time of 73.9202 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.169 ns/day, 20.533 hours/ns, 13.528 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.504     | 73.504     | 73.504     |   0.0 | 99.44
Neigh   | 0.052364   | 0.052364   | 0.052364   |   0.0 |  0.07
Comm    | 0.05634    | 0.05634    | 0.05634    |   0.0 |  0.08
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.26536    | 0.26536    | 0.26536    |   0.0 |  0.36
Other   |            | 0.04213    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3772 ave 3772 max 3772 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68025 ave 68025 max 68025 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136050 ave 136050 max 136050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136050
Ave neighs/atom = 68.025
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -9754.2811   -9754.2811   -9830.7247   -9830.7247    295.84435    295.84435    24139.348    24139.348    765.34357    765.34357 
    2000   -9754.6014   -9754.6014   -9836.6611   -9836.6611    317.57941    317.57941    24179.019    24179.019   -1067.5383   -1067.5383 
Loop time of 75.0716 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.151 ns/day, 20.853 hours/ns, 13.321 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.462     | 74.462     | 74.462     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10773    | 0.10773    | 0.10773    |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.42948    | 0.42948    | 0.42948    |   0.0 |  0.57
Other   |            | 0.07274    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3844 ave 3844 max 3844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68351 ave 68351 max 68351 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136702 ave 136702 max 136702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136702
Ave neighs/atom = 68.351
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -9754.6014   -9754.6014   -9836.6611   -9836.6611    317.57941    317.57941    24179.019    24179.019   -1067.5383   -1067.5383 
    3000   -9768.0334   -9768.0334   -9848.7437   -9848.7437    312.35742    312.35742    24170.434    24170.434    139.41297    139.41297 
Loop time of 73.1146 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.182 ns/day, 20.310 hours/ns, 13.677 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.568     | 72.568     | 72.568     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08522    | 0.08522    | 0.08522    |   0.0 |  0.12
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.41937    | 0.41937    | 0.41937    |   0.0 |  0.57
Other   |            | 0.04226    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3809 ave 3809 max 3809 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68450 ave 68450 max 68450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136900 ave 136900 max 136900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136900
Ave neighs/atom = 68.45
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -9768.0334   -9768.0334   -9848.7437   -9848.7437    312.35742    312.35742    24170.434    24170.434    139.41297    139.41297 
    4000   -9781.2874   -9781.2874   -9859.0652   -9859.0652    301.00812    301.00812    24179.354    24179.354    28.240836    28.240836 
Loop time of 71.8467 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.203 ns/day, 19.957 hours/ns, 13.919 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.391     | 71.391     | 71.391     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11447    | 0.11447    | 0.11447    |   0.0 |  0.16
Output  | 5.579e-05  | 5.579e-05  | 5.579e-05  |   0.0 |  0.00
Modify  | 0.32891    | 0.32891    | 0.32891    |   0.0 |  0.46
Other   |            | 0.01228    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3779 ave 3779 max 3779 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68533 ave 68533 max 68533 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137066 ave 137066 max 137066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137066
Ave neighs/atom = 68.533
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -9781.2874   -9781.2874   -9859.0652   -9859.0652    301.00812    301.00812    24179.354    24179.354    28.240836    28.240836 
    5000   -9782.2221   -9782.2221   -9863.8746   -9863.8746    316.00347    316.00347    24177.262    24177.262    348.89311    348.89311 
Loop time of 71.8328 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.203 ns/day, 19.954 hours/ns, 13.921 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.44      | 71.44      | 71.44      |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054209   | 0.054209   | 0.054209   |   0.0 |  0.08
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.32641    | 0.32641    | 0.32641    |   0.0 |  0.45
Other   |            | 0.01178    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3747 ave 3747 max 3747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68666 ave 68666 max 68666 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137332 ave 137332 max 137332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137332
Ave neighs/atom = 68.666
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 = 314.978637240096, Press = -315.87771021947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -9782.2221   -9782.2221   -9863.8746   -9863.8746    316.00347    316.00347    24177.262    24177.262    348.89311    348.89311 
    6000   -9790.8003   -9790.8003   -9871.4138   -9871.4138    311.98253    311.98253     24236.54     24236.54   -3854.2442   -3854.2442 
Loop time of 71.6726 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.205 ns/day, 19.909 hours/ns, 13.952 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.245     | 71.245     | 71.245     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084736   | 0.084736   | 0.084736   |   0.0 |  0.12
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24065    | 0.24065    | 0.24065    |   0.0 |  0.34
Other   |            | 0.1023     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3791 ave 3791 max 3791 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68710 ave 68710 max 68710 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137420 ave 137420 max 137420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137420
Ave neighs/atom = 68.71
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.302497438278, Press = -65.0084318902887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -9790.8003   -9790.8003   -9871.4138   -9871.4138    311.98253    311.98253     24236.54     24236.54   -3854.2442   -3854.2442 
    7000   -9789.7317   -9789.7317   -9873.9533   -9873.9533     325.9465     325.9465    24229.001    24229.001   -2644.3689   -2644.3689 
Loop time of 71.9766 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.200 ns/day, 19.994 hours/ns, 13.893 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.64      | 71.64      | 71.64      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084399   | 0.084399   | 0.084399   |   0.0 |  0.12
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24008    | 0.24008    | 0.24008    |   0.0 |  0.33
Other   |            | 0.01186    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3778 ave 3778 max 3778 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68567 ave 68567 max 68567 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137134 ave 137134 max 137134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137134
Ave neighs/atom = 68.567
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.445208215091, Press = -3.2598221950196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -9789.7317   -9789.7317   -9873.9533   -9873.9533     325.9465     325.9465    24229.001    24229.001   -2644.3689   -2644.3689 
    8000   -9798.6933   -9798.6933   -9881.6782   -9881.6782    321.15993    321.15993     24174.04     24174.04    820.41999    820.41999 
Loop time of 72.1689 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.197 ns/day, 20.047 hours/ns, 13.856 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.62      | 71.62      | 71.62      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11416    | 0.11416    | 0.11416    |   0.0 |  0.16
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.39128    | 0.39128    | 0.39128    |   0.0 |  0.54
Other   |            | 0.0431     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3756 ave 3756 max 3756 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68590 ave 68590 max 68590 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137180 ave 137180 max 137180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137180
Ave neighs/atom = 68.59
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.035233899202, Press = -0.838472719442793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -9798.6933   -9798.6933   -9881.6782   -9881.6782    321.15993    321.15993     24174.04     24174.04    820.41999    820.41999 
    9000   -9804.9373   -9804.9373   -9884.2197   -9884.2197    306.83079    306.83079    24189.997    24189.997   -148.04125   -148.04125 
Loop time of 71.6682 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.206 ns/day, 19.908 hours/ns, 13.953 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.121     | 71.121     | 71.121     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14445    | 0.14445    | 0.14445    |   0.0 |  0.20
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36077    | 0.36077    | 0.36077    |   0.0 |  0.50
Other   |            | 0.0418     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3768 ave 3768 max 3768 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68792 ave 68792 max 68792 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137584 ave 137584 max 137584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137584
Ave neighs/atom = 68.792
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.278115863187, Press = -8.49931058046897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -9804.9373   -9804.9373   -9884.2197   -9884.2197    306.83079    306.83079    24189.997    24189.997   -148.04125   -148.04125 
   10000   -9800.6328   -9800.6328   -9882.2947   -9882.2947    316.04019    316.04019    24227.571    24227.571   -1840.3733   -1840.3733 
Loop time of 71.8838 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.202 ns/day, 19.968 hours/ns, 13.911 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.518     | 71.518     | 71.518     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034062   | 0.034062   | 0.034062   |   0.0 |  0.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2591     | 0.2591     | 0.2591     |   0.0 |  0.36
Other   |            | 0.07302    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3766 ave 3766 max 3766 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68781 ave 68781 max 68781 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137562 ave 137562 max 137562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137562
Ave neighs/atom = 68.781
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.280062123816, Press = -3.12670187222065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -9800.6328   -9800.6328   -9882.2947   -9882.2947    316.04019    316.04019    24227.571    24227.571   -1840.3733   -1840.3733 
   11000   -9806.6906   -9806.6906   -9889.0902   -9889.0902    318.89487    318.89487    24185.366    24185.366    -159.3479    -159.3479 
Loop time of 72.348 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.194 ns/day, 20.097 hours/ns, 13.822 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.885     | 71.885     | 71.885     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12799    | 0.12799    | 0.12799    |   0.0 |  0.18
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.29307    | 0.29307    | 0.29307    |   0.0 |  0.41
Other   |            | 0.04188    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3747 ave 3747 max 3747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68745 ave 68745 max 68745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137490 ave 137490 max 137490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137490
Ave neighs/atom = 68.745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.06087988579, Press = 3.3971342182399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -9806.6906   -9806.6906   -9889.0902   -9889.0902    318.89487    318.89487    24185.366    24185.366    -159.3479    -159.3479 
   12000   -9807.8786   -9807.8786   -9888.7541   -9888.7541    312.99669    312.99669    24164.752    24164.752    1575.4422    1575.4422 
Loop time of 70.0534 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.233 ns/day, 19.459 hours/ns, 14.275 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.624     | 69.624     | 69.624     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074239   | 0.074239   | 0.074239   |   0.0 |  0.11
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.27318    | 0.27318    | 0.27318    |   0.0 |  0.39
Other   |            | 0.08181    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3754 ave 3754 max 3754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68917 ave 68917 max 68917 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137834 ave 137834 max 137834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137834
Ave neighs/atom = 68.917
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.274562805406, Press = -1.05869595990684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -9807.8786   -9807.8786   -9888.7541   -9888.7541    312.99669    312.99669    24164.752    24164.752    1575.4422    1575.4422 
   13000   -9805.9199   -9805.9199   -9889.0501   -9889.0501     321.7221     321.7221     24174.37     24174.37    2838.2748    2838.2748 
Loop time of 67.1596 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.286 ns/day, 18.655 hours/ns, 14.890 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.606     | 66.606     | 66.606     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08418    | 0.08418    | 0.08418    |   0.0 |  0.13
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.40028    | 0.40028    | 0.40028    |   0.0 |  0.60
Other   |            | 0.06911    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3742 ave 3742 max 3742 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68922 ave 68922 max 68922 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137844 ave 137844 max 137844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137844
Ave neighs/atom = 68.922
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.201595252423, Press = -8.85948080340049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -9805.9199   -9805.9199   -9889.0501   -9889.0501     321.7221     321.7221     24174.37     24174.37    2838.2748    2838.2748 
   14000   -9809.0972   -9809.0972   -9889.1323   -9889.1323    309.74408    309.74408    24224.293    24224.293   -2060.0732   -2060.0732 
Loop time of 68.0556 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.270 ns/day, 18.904 hours/ns, 14.694 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.529     | 67.529     | 67.529     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054235   | 0.054235   | 0.054235   |   0.0 |  0.08
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.43043    | 0.43043    | 0.43043    |   0.0 |  0.63
Other   |            | 0.04193    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3762 ave 3762 max 3762 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68983 ave 68983 max 68983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137966 ave 137966 max 137966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137966
Ave neighs/atom = 68.983
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.109240068017, Press = -1.88712422530952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -9809.0972   -9809.0972   -9889.1323   -9889.1323    309.74408    309.74408    24224.293    24224.293   -2060.0732   -2060.0732 
   15000   -9813.1367   -9813.1367   -9891.2841   -9891.2841    302.43848    302.43848    24188.945    24188.945    826.54967    826.54967 
Loop time of 66.2027 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.305 ns/day, 18.390 hours/ns, 15.105 timesteps/s
27.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.556     | 65.556     | 65.556     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11443    | 0.11443    | 0.11443    |   0.0 |  0.17
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.43015    | 0.43015    | 0.43015    |   0.0 |  0.65
Other   |            | 0.1021     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3773 ave 3773 max 3773 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68841 ave 68841 max 68841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137682 ave 137682 max 137682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137682
Ave neighs/atom = 68.841
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.234331360952, Press = -2.18409134952847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -9813.1367   -9813.1367   -9891.2841   -9891.2841    302.43848    302.43848    24188.945    24188.945    826.54967    826.54967 
   16000    -9807.718    -9807.718   -9891.2376   -9891.2376    323.22942    323.22942    24219.829    24219.829   -1591.6665   -1591.6665 
Loop time of 67.0456 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.289 ns/day, 18.624 hours/ns, 14.915 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.481     | 66.481     | 66.481     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094085   | 0.094085   | 0.094085   |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.39912    | 0.39912    | 0.39912    |   0.0 |  0.60
Other   |            | 0.07169    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3757 ave 3757 max 3757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68915 ave 68915 max 68915 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137830 ave 137830 max 137830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137830
Ave neighs/atom = 68.915
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.194452617585, Press = -0.292461265802596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -9807.718    -9807.718   -9891.2376   -9891.2376    323.22942    323.22942    24219.829    24219.829   -1591.6665   -1591.6665 
   17000   -9815.4528   -9815.4528   -9892.2659   -9892.2659    297.27459    297.27459     24188.12     24188.12    1527.4499    1527.4499 
Loop time of 66.6978 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.295 ns/day, 18.527 hours/ns, 14.993 timesteps/s
26.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.152     | 66.152     | 66.152     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084079   | 0.084079   | 0.084079   |   0.0 |  0.13
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.38962    | 0.38962    | 0.38962    |   0.0 |  0.58
Other   |            | 0.07179    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3765 ave 3765 max 3765 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68798 ave 68798 max 68798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137596 ave 137596 max 137596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137596
Ave neighs/atom = 68.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.15546768773, Press = -4.53937989381274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -9815.4528   -9815.4528   -9892.2659   -9892.2659    297.27459    297.27459     24188.12     24188.12    1527.4499    1527.4499 
   18000   -9813.9303   -9813.9303   -9897.6976   -9897.6976    324.18799    324.18799    24227.266    24227.266   -1336.3533   -1336.3533 
Loop time of 67.3059 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.284 ns/day, 18.696 hours/ns, 14.858 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.739     | 66.739     | 66.739     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084352   | 0.084352   | 0.084352   |   0.0 |  0.13
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.47068    | 0.47068    | 0.47068    |   0.0 |  0.70
Other   |            | 0.01189    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3782 ave 3782 max 3782 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68995 ave 68995 max 68995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137990 ave 137990 max 137990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137990
Ave neighs/atom = 68.995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.20664461926, Press = -4.21274188059043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -9813.9303   -9813.9303   -9897.6976   -9897.6976    324.18799    324.18799    24227.266    24227.266   -1336.3533   -1336.3533 
   19000   -9815.3321   -9815.3321    -9895.018    -9895.018    308.39279    308.39279     24227.67     24227.67   -1545.4531   -1545.4531 
Loop time of 64.5856 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.338 ns/day, 17.940 hours/ns, 15.483 timesteps/s
27.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.229     | 64.229     | 64.229     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044284   | 0.044284   | 0.044284   |   0.0 |  0.07
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30038    | 0.30038    | 0.30038    |   0.0 |  0.47
Other   |            | 0.01175    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3751 ave 3751 max 3751 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68849 ave 68849 max 68849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137698 ave 137698 max 137698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137698
Ave neighs/atom = 68.849
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.165395602143, Press = -3.29080565131018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -9815.3321   -9815.3321    -9895.018    -9895.018    308.39279    308.39279     24227.67     24227.67   -1545.4531   -1545.4531 
   20000   -9816.4553   -9816.4553   -9897.9314   -9897.9314    315.32079    315.32079    24158.888    24158.888    3658.5928    3658.5928 
Loop time of 61.4584 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.406 ns/day, 17.072 hours/ns, 16.271 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.043     | 61.043     | 61.043     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023862   | 0.023862   | 0.023862   |   0.0 |  0.04
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.34957    | 0.34957    | 0.34957    |   0.0 |  0.57
Other   |            | 0.04192    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3757 ave 3757 max 3757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68919 ave 68919 max 68919 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137838 ave 137838 max 137838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137838
Ave neighs/atom = 68.919
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.148552976904, Press = -3.43571945056092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -9816.4553   -9816.4553   -9897.9314   -9897.9314    315.32079    315.32079    24158.888    24158.888    3658.5928    3658.5928 
   21000   -9815.0788   -9815.0788   -9896.2895   -9896.2895    314.29359    314.29359    24226.621    24226.621   -363.36183   -363.36183 
Loop time of 61.0719 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.415 ns/day, 16.964 hours/ns, 16.374 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.726     | 60.726     | 60.726     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084144   | 0.084144   | 0.084144   |   0.0 |  0.14
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.22963    | 0.22963    | 0.22963    |   0.0 |  0.38
Other   |            | 0.0317     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3759 ave 3759 max 3759 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69146 ave 69146 max 69146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138292 ave 138292 max 138292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138292
Ave neighs/atom = 69.146
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.190525832865, Press = -2.1832835758727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -9815.0788   -9815.0788   -9896.2895   -9896.2895    314.29359    314.29359    24226.621    24226.621   -363.36183   -363.36183 
   22000   -9816.0702   -9816.0702   -9897.6175   -9897.6175    315.59636    315.59636    24233.775    24233.775    -1215.904    -1215.904 
Loop time of 60.9593 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.417 ns/day, 16.933 hours/ns, 16.404 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.402     | 60.402     | 60.402     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15429    | 0.15429    | 0.15429    |   0.0 |  0.25
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.34124    | 0.34124    | 0.34124    |   0.0 |  0.56
Other   |            | 0.0619     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3752 ave 3752 max 3752 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69043 ave 69043 max 69043 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138086 ave 138086 max 138086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138086
Ave neighs/atom = 69.043
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.134987460751, Press = -3.10651170754543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -9816.0702   -9816.0702   -9897.6175   -9897.6175    315.59636    315.59636    24233.775    24233.775    -1215.904    -1215.904 
   23000   -9818.9231   -9818.9231   -9896.5914   -9896.5914    300.58419    300.58419    24199.159    24199.159    534.76874    534.76874 
Loop time of 59.8245 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.444 ns/day, 16.618 hours/ns, 16.716 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.499     | 59.499     | 59.499     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023885   | 0.023885   | 0.023885   |   0.0 |  0.04
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.28981    | 0.28981    | 0.28981    |   0.0 |  0.48
Other   |            | 0.01197    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3755 ave 3755 max 3755 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68998 ave 68998 max 68998 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137996 ave 137996 max 137996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137996
Ave neighs/atom = 68.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.17408142831, Press = -4.80664583941678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -9818.9231   -9818.9231   -9896.5914   -9896.5914    300.58419    300.58419    24199.159    24199.159    534.76874    534.76874 
   24000   -9818.2422   -9818.2422   -9899.8811   -9899.8811    315.95108    315.95108    24209.893    24209.893   -487.72078   -487.72078 
Loop time of 57.9259 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.492 ns/day, 16.091 hours/ns, 17.263 timesteps/s
30.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.43      | 57.43      | 57.43      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093979   | 0.093979   | 0.093979   |   0.0 |  0.16
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.3404     | 0.3404     | 0.3404     |   0.0 |  0.59
Other   |            | 0.06186    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3770 ave 3770 max 3770 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69081 ave 69081 max 69081 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138162 ave 138162 max 138162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138162
Ave neighs/atom = 69.081
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
24198.2645099558

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0