# 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 2.851000159978866*${_u_distance}
variable latticeconst_converted equal 2.851000159978866*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85100015997887
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 = 0.000307083 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_042630680993_000-files/b'library.Fe.meam' Fe ./SM_042630680993_000-files/b'Fe.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 23173.5049520215    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5049520215/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5049520215/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5049520215/(1*1*${_u_distance})
variable      V0_metal equal 23173.5049520215/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.5049520215*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.5049520215 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    23173.505    23173.505    3729.2882    3729.2882 
    1000   -9649.9865   -9649.9865   -9725.2884   -9725.2884    291.42595    291.42595    24082.139    24082.139    210.48922    210.48922 
Loop time of 76.5028 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.129 ns/day, 21.251 hours/ns, 13.071 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    | 75.972     | 75.972     | 75.972     |   0.0 | 99.31
Neigh   | 0.11306    | 0.11306    | 0.11306    |   0.0 |  0.15
Comm    | 0.13589    | 0.13589    | 0.13589    |   0.0 |  0.18
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.26896    | 0.26896    | 0.26896    |   0.0 |  0.35
Other   |            | 0.01268    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3784 ave 3784 max 3784 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68129 ave 68129 max 68129 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136258 ave 136258 max 136258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136258
Ave neighs/atom = 68.129
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) = 11.49 | 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 
    1000   -9649.9865   -9649.9865   -9725.2884   -9725.2884    291.42595    291.42595    24082.139    24082.139    210.48922    210.48922 
    2000   -9653.9864   -9653.9864   -9734.4157   -9734.4157    311.26957    311.26957     24104.13     24104.13   -303.62354   -303.62354 
Loop time of 77.8898 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.109 ns/day, 21.636 hours/ns, 12.839 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    | 77.466     | 77.466     | 77.466     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056593   | 0.056593   | 0.056593   |   0.0 |  0.07
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2783     | 0.2783     | 0.2783     |   0.0 |  0.36
Other   |            | 0.08931    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3799 ave 3799 max 3799 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68495 ave 68495 max 68495 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136990 ave 136990 max 136990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136990
Ave neighs/atom = 68.495
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 
    2000   -9653.9864   -9653.9864   -9734.4157   -9734.4157    311.26957    311.26957     24104.13     24104.13   -303.62354   -303.62354 
    3000   -9657.0538   -9657.0538   -9737.1445   -9737.1445    309.95923    309.95923    24096.723    24096.723    797.48497    797.48497 
Loop time of 74.842 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.154 ns/day, 20.789 hours/ns, 13.361 timesteps/s
24.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.482     | 74.482     | 74.482     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063232   | 0.063232   | 0.063232   |   0.0 |  0.08
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.28495    | 0.28495    | 0.28495    |   0.0 |  0.38
Other   |            | 0.01194    |            |       |  0.02

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:    68512 ave 68512 max 68512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137024 ave 137024 max 137024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137024
Ave neighs/atom = 68.512
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   -9657.0538   -9657.0538   -9737.1445   -9737.1445    309.95923    309.95923    24096.723    24096.723    797.48497    797.48497 
    4000   -9666.1246   -9666.1246   -9744.6382   -9744.6382    303.85583    303.85583    24112.727    24112.727   -849.20201   -849.20201 
Loop time of 73.5376 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.175 ns/day, 20.427 hours/ns, 13.598 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    | 73.166     | 73.166     | 73.166     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084709   | 0.084709   | 0.084709   |   0.0 |  0.12
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.24436    | 0.24436    | 0.24436    |   0.0 |  0.33
Other   |            | 0.04243    |            |       |  0.06

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:    68585 ave 68585 max 68585 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137170 ave 137170 max 137170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137170
Ave neighs/atom = 68.585
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   -9666.1246   -9666.1246   -9744.6382   -9744.6382    303.85583    303.85583    24112.727    24112.727   -849.20201   -849.20201 
    5000   -9666.6869   -9666.6869   -9746.7101   -9746.7101    309.69798    309.69798    24116.344    24116.344   -1790.9112   -1790.9112 
Loop time of 73.7383 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.172 ns/day, 20.483 hours/ns, 13.561 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    | 73.3       | 73.3       | 73.3       |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044464   | 0.044464   | 0.044464   |   0.0 |  0.06
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.35162    | 0.35162    | 0.35162    |   0.0 |  0.48
Other   |            | 0.04237    |            |       |  0.06

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:    68618 ave 68618 max 68618 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137236 ave 137236 max 137236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137236
Ave neighs/atom = 68.618
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 = 319.402641107993, Press = 21.3571681657602
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   -9666.6869   -9666.6869   -9746.7101   -9746.7101    309.69798    309.69798    24116.344    24116.344   -1790.9112   -1790.9112 
    6000   -9678.6807   -9678.6807   -9759.0327   -9759.0327    310.97065    310.97065    24084.036    24084.036    575.64034    575.64034 
Loop time of 73.4477 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.176 ns/day, 20.402 hours/ns, 13.615 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    | 73.023     | 73.023     | 73.023     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074385   | 0.074385   | 0.074385   |   0.0 |  0.10
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.33813    | 0.33813    | 0.33813    |   0.0 |  0.46
Other   |            | 0.01186    |            |       |  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:    68581 ave 68581 max 68581 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137162 ave 137162 max 137162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137162
Ave neighs/atom = 68.581
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 = 313.759219287192, Press = -79.4556350422368
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   -9678.6807   -9678.6807   -9759.0327   -9759.0327    310.97065    310.97065    24084.036    24084.036    575.64034    575.64034 
    7000    -9678.261    -9678.261   -9759.3114   -9759.3114    313.67344    313.67344     24077.32     24077.32    2717.9242    2717.9242 
Loop time of 73.7016 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.172 ns/day, 20.473 hours/ns, 13.568 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    | 73.155     | 73.155     | 73.155     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15013    | 0.15013    | 0.15013    |   0.0 |  0.20
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.35424    | 0.35424    | 0.35424    |   0.0 |  0.48
Other   |            | 0.04205    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3757 ave 3757 max 3757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68757 ave 68757 max 68757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137514 ave 137514 max 137514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137514
Ave neighs/atom = 68.757
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 = 313.531281133347, Press = 3.03371916166108
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    -9678.261    -9678.261   -9759.3114   -9759.3114    313.67344    313.67344     24077.32     24077.32    2717.9242    2717.9242 
    8000   -9682.8355   -9682.8355    -9765.464    -9765.464     319.7806     319.7806    24109.854    24109.854   -1150.9695   -1150.9695 
Loop time of 74.1959 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.164 ns/day, 20.610 hours/ns, 13.478 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    | 73.582     | 73.582     | 73.582     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11465    | 0.11465    | 0.11465    |   0.0 |  0.15
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.42741    | 0.42741    | 0.42741    |   0.0 |  0.58
Other   |            | 0.07202    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3750 ave 3750 max 3750 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68931 ave 68931 max 68931 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137862 ave 137862 max 137862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137862
Ave neighs/atom = 68.931
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 = 313.262762550258, Press = 4.84904600138904
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   -9682.8355   -9682.8355    -9765.464    -9765.464     319.7806     319.7806    24109.854    24109.854   -1150.9695   -1150.9695 
    9000    -9687.106    -9687.106   -9767.4508   -9767.4508    310.94248    310.94248    24086.269    24086.269    932.94009    932.94009 
Loop time of 73.418 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.177 ns/day, 20.394 hours/ns, 13.621 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    | 72.929     | 72.929     | 72.929     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10623    | 0.10623    | 0.10623    |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.37085    | 0.37085    | 0.37085    |   0.0 |  0.51
Other   |            | 0.01189    |            |       |  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:    68820 ave 68820 max 68820 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137640 ave 137640 max 137640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137640
Ave neighs/atom = 68.82
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 = 313.404424896127, Press = -9.72500214661112
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    -9687.106    -9687.106   -9767.4508   -9767.4508    310.94248    310.94248    24086.269    24086.269    932.94009    932.94009 
   10000   -9692.1057   -9692.1057   -9772.1757   -9772.1757    309.87919    309.87919    24128.804    24128.804   -1431.3235   -1431.3235 
Loop time of 72.9707 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.184 ns/day, 20.270 hours/ns, 13.704 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    | 72.356     | 72.356     | 72.356     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054153   | 0.054153   | 0.054153   |   0.0 |  0.07
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.5485     | 0.5485     | 0.5485     |   0.0 |  0.75
Other   |            | 0.01183    |            |       |  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:    68878 ave 68878 max 68878 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137756 ave 137756 max 137756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137756
Ave neighs/atom = 68.878
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 = 313.291895188245, Press = 1.01879348580224
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 
   10000   -9692.1057   -9692.1057   -9772.1757   -9772.1757    309.87919    309.87919    24128.804    24128.804   -1431.3235   -1431.3235 
   11000   -9699.1472   -9699.1472   -9778.5113   -9778.5113    307.14701    307.14701     24122.89     24122.89   -2064.9106   -2064.9106 
Loop time of 73.1107 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.182 ns/day, 20.309 hours/ns, 13.678 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.557     | 72.557     | 72.557     |   0.0 | 99.24
Neigh   | 0.005609   | 0.005609   | 0.005609   |   0.0 |  0.01
Comm    | 0.084255   | 0.084255   | 0.084255   |   0.0 |  0.12
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.45202    | 0.45202    | 0.45202    |   0.0 |  0.62
Other   |            | 0.01177    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3745 ave 3745 max 3745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69033 ave 69033 max 69033 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138066 ave 138066 max 138066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138066
Ave neighs/atom = 69.033
Neighbor list builds = 1
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 = 313.217644279432, Press = 1.23014405151131
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 
   11000   -9699.1472   -9699.1472   -9778.5113   -9778.5113    307.14701    307.14701     24122.89     24122.89   -2064.9106   -2064.9106 
   12000   -9699.5609   -9699.5609   -9781.8382   -9781.8382    318.42135    318.42135    24058.987    24058.987    2453.3728    2453.3728 
Loop time of 70.5511 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.225 ns/day, 19.598 hours/ns, 14.174 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.027     | 70.027     | 70.027     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13395    | 0.13395    | 0.13395    |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.30773    | 0.30773    | 0.30773    |   0.0 |  0.44
Other   |            | 0.08192    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3726 ave 3726 max 3726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68992 ave 68992 max 68992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  137984 ave 137984 max 137984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137984
Ave neighs/atom = 68.992
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 = 313.28020058287, Press = -5.20827931018333
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 
   12000   -9699.5609   -9699.5609   -9781.8382   -9781.8382    318.42135    318.42135    24058.987    24058.987    2453.3728    2453.3728 
   13000   -9704.7247   -9704.7247   -9786.2446   -9786.2446    315.49039    315.49039    24080.123    24080.123   -30.910498   -30.910498 
Loop time of 69.1938 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.249 ns/day, 19.220 hours/ns, 14.452 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    | 68.687     | 68.687     | 68.687     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10385    | 0.10385    | 0.10385    |   0.0 |  0.15
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.33121    | 0.33121    | 0.33121    |   0.0 |  0.48
Other   |            | 0.07188    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3732 ave 3732 max 3732 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69139 ave 69139 max 69139 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138278 ave 138278 max 138278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138278
Ave neighs/atom = 69.139
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 = 313.188171093688, Press = 8.708356266158
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   -9704.7247   -9704.7247   -9786.2446   -9786.2446    315.49039    315.49039    24080.123    24080.123   -30.910498   -30.910498 
   14000   -9706.3022   -9706.3022   -9788.2421   -9788.2421    317.11581    317.11581    24108.402    24108.402    -2090.156    -2090.156 
Loop time of 69.4971 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.243 ns/day, 19.305 hours/ns, 14.389 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.051     | 69.051     | 69.051     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023993   | 0.023993   | 0.023993   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29037    | 0.29037    | 0.29037    |   0.0 |  0.42
Other   |            | 0.1319     |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3735 ave 3735 max 3735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69136 ave 69136 max 69136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138272 ave 138272 max 138272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138272
Ave neighs/atom = 69.136
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 = 313.261763715239, Press = -5.79348406243049
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   -9706.3022   -9706.3022   -9788.2421   -9788.2421    317.11581    317.11581    24108.402    24108.402    -2090.156    -2090.156 
   15000   -9707.0541   -9707.0541   -9790.0809   -9790.0809    321.32241    321.32241    24082.234    24082.234    854.17932    854.17932 
Loop time of 67.4007 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.282 ns/day, 18.722 hours/ns, 14.837 timesteps/s
27.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.949     | 66.949     | 66.949     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053847   | 0.053847   | 0.053847   |   0.0 |  0.08
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.35549    | 0.35549    | 0.35549    |   0.0 |  0.53
Other   |            | 0.0419     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3716 ave 3716 max 3716 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69019 ave 69019 max 69019 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138038 ave 138038 max 138038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138038
Ave neighs/atom = 69.019
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 = 313.262532441345, Press = 1.87723464642424
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   -9707.0541   -9707.0541   -9790.0809   -9790.0809    321.32241    321.32241    24082.234    24082.234    854.17932    854.17932 
   16000   -9710.2517   -9710.2517    -9791.652    -9791.652    315.02734    315.02734     24059.05     24059.05    1638.4276    1638.4276 
Loop time of 66.4523 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.300 ns/day, 18.459 hours/ns, 15.048 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.082     | 66.082     | 66.082     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11372    | 0.11372    | 0.11372    |   0.0 |  0.17
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18489    | 0.18489    | 0.18489    |   0.0 |  0.28
Other   |            | 0.07172    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3713 ave 3713 max 3713 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69152 ave 69152 max 69152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138304 ave 138304 max 138304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138304
Ave neighs/atom = 69.152
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 = 313.173901416053, Press = -2.58704641164296
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   -9710.2517   -9710.2517    -9791.652    -9791.652    315.02734    315.02734     24059.05     24059.05    1638.4276    1638.4276 
   17000   -9712.1466   -9712.1466   -9793.2296   -9793.2296    313.79957    313.79957    24090.633    24090.633   -523.38568   -523.38568 
Loop time of 65.9409 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.310 ns/day, 18.317 hours/ns, 15.165 timesteps/s
27.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.31      | 65.31      | 65.31      |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15408    | 0.15408    | 0.15408    |   0.0 |  0.23
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.42515    | 0.42515    | 0.42515    |   0.0 |  0.64
Other   |            | 0.05188    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3730 ave 3730 max 3730 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69185 ave 69185 max 69185 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138370 ave 138370 max 138370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138370
Ave neighs/atom = 69.185
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 = 313.200195566514, Press = 4.75913733660867
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   -9712.1466   -9712.1466   -9793.2296   -9793.2296    313.79957    313.79957    24090.633    24090.633   -523.38568   -523.38568 
   18000   -9714.8552   -9714.8552   -9796.9773   -9796.9773    317.82077    317.82077    24096.752    24096.752    69.992012    69.992012 
Loop time of 67.6449 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.277 ns/day, 18.790 hours/ns, 14.783 timesteps/s
27.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.234     | 67.234     | 67.234     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053743   | 0.053743   | 0.053743   |   0.0 |  0.08
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.3116     | 0.3116     | 0.3116     |   0.0 |  0.46
Other   |            | 0.04515    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3730 ave 3730 max 3730 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69281 ave 69281 max 69281 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138562 ave 138562 max 138562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138562
Ave neighs/atom = 69.281
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 = 313.198894827252, Press = 0.875104019711631
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   -9714.8552   -9714.8552   -9796.9773   -9796.9773    317.82077    317.82077    24096.752    24096.752    69.992012    69.992012 
   19000   -9711.2237   -9711.2237   -9791.2844   -9791.2844    309.84319    309.84319    24113.649    24113.649    456.90901    456.90901 
Loop time of 65.6765 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.316 ns/day, 18.243 hours/ns, 15.226 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.309     | 65.309     | 65.309     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11425    | 0.11425    | 0.11425    |   0.0 |  0.17
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.21171    | 0.21171    | 0.21171    |   0.0 |  0.32
Other   |            | 0.04188    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3724 ave 3724 max 3724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69267 ave 69267 max 69267 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138534 ave 138534 max 138534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138534
Ave neighs/atom = 69.267
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 = 313.197095338659, Press = -4.1349342433816
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   -9711.2237   -9711.2237   -9791.2844   -9791.2844    309.84319    309.84319    24113.649    24113.649    456.90901    456.90901 
   20000   -9719.9913   -9719.9913   -9798.7364   -9798.7364    304.75162    304.75162     24046.54     24046.54    3916.6039    3916.6039 
Loop time of 60.1665 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.436 ns/day, 16.713 hours/ns, 16.621 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.75      | 59.75      | 59.75      |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053753   | 0.053753   | 0.053753   |   0.0 |  0.09
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.35071    | 0.35071    | 0.35071    |   0.0 |  0.58
Other   |            | 0.01199    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3719 ave 3719 max 3719 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69231 ave 69231 max 69231 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138462 ave 138462 max 138462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138462
Ave neighs/atom = 69.231
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 = 313.172160646378, Press = 4.92210519387168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.51 | 11.51 | 11.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -9719.9913   -9719.9913   -9798.7364   -9798.7364    304.75162    304.75162     24046.54     24046.54    3916.6039    3916.6039 
   21000   -9719.3611   -9719.3611   -9799.3795   -9799.3795    309.67964    309.67964    24102.243    24102.243    81.871603    81.871603 
Loop time of 62.4976 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.382 ns/day, 17.360 hours/ns, 16.001 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    | 61.915     | 61.915     | 61.915     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054271   | 0.054271   | 0.054271   |   0.0 |  0.09
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.49643    | 0.49643    | 0.49643    |   0.0 |  0.79
Other   |            | 0.03172    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3722 ave 3722 max 3722 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69377 ave 69377 max 69377 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138754 ave 138754 max 138754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138754
Ave neighs/atom = 69.377
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 = 313.245085954728, Press = -0.450272493667474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.51 | 11.51 | 11.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -9719.3611   -9719.3611   -9799.3795   -9799.3795    309.67964    309.67964    24102.243    24102.243    81.871603    81.871603 
   22000   -9721.6053   -9721.6053   -9804.3486   -9804.3486    320.22499    320.22499    24078.199    24078.199    2124.1642    2124.1642 
Loop time of 62.7173 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.378 ns/day, 17.421 hours/ns, 15.945 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    | 62.36      | 62.36      | 62.36      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084004   | 0.084004   | 0.084004   |   0.0 |  0.13
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.26097    | 0.26097    | 0.26097    |   0.0 |  0.42
Other   |            | 0.01184    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3718 ave 3718 max 3718 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    69380 ave 69380 max 69380 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  138760 ave 138760 max 138760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138760
Ave neighs/atom = 69.38
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
24097.4720666835

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0