# 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 5.457114815711976*${_u_distance}
variable latticeconst_converted equal 5.457114815711976*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.45711481571198
Lattice spacing in x,y,z = 5.45711 5.45711 5.45711
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.5711 54.5711 54.5711)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000802994 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SW_LeeHwang_2012GGA_Si__MO_040570764911_000
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 162513.436448064    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.436448064/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.436448064/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.436448064/(1*1*${_u_distance})
variable      V0_metal equal 162513.436448064/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 162513.436448064*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 162513.436448064 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.78935
  ghost atom cutoff = 5.78935
  binsize = 2.89467, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78935
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22456.975   -22456.975    -22718.72    -22718.72       253.15       253.15    162513.44    162513.44    1720.3169    1720.3169 
    1000   -22172.835   -22172.835   -22427.721   -22427.721    246.51644    246.51644    163601.56    163601.56   -540.69156   -540.69156 
Loop time of 85.3834 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.012 ns/day, 23.718 hours/ns, 11.712 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.488     | 84.488     | 84.488     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053037   | 0.053037   | 0.053037   |   0.0 |  0.06
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.77642    | 0.77642    | 0.77642    |   0.0 |  0.91
Other   |            | 0.06575    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22172.835   -22172.835   -22427.721   -22427.721    246.51644    246.51644    163601.56    163601.56   -540.69156   -540.69156 
    2000   -22202.444   -22202.444   -22457.397   -22457.397    246.58123    246.58123    163425.08    163425.08   -57.760114   -57.760114 
Loop time of 92.699 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.932 ns/day, 25.750 hours/ns, 10.788 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.716     | 91.716     | 91.716     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1642     | 0.1642     | 0.1642     |   0.0 |  0.18
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.68328    | 0.68328    | 0.68328    |   0.0 |  0.74
Other   |            | 0.1358     |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  274436 ave 274436 max 274436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274436
Ave neighs/atom = 34.3045
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22202.444   -22202.444   -22457.397   -22457.397    246.58123    246.58123    163425.08    163425.08   -57.760114   -57.760114 
    3000   -22184.403   -22184.403   -22450.712   -22450.712    257.56455    257.56455    163357.64    163357.64    405.24554    405.24554 
Loop time of 88.5846 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.975 ns/day, 24.607 hours/ns, 11.289 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.528     | 87.528     | 87.528     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16457    | 0.16457    | 0.16457    |   0.0 |  0.19
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.8211     | 0.8211     | 0.8211     |   0.0 |  0.93
Other   |            | 0.07075    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  274086 ave 274086 max 274086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274086
Ave neighs/atom = 34.2608
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22184.403   -22184.403   -22450.712   -22450.712    257.56455    257.56455    163357.64    163357.64    405.24554    405.24554 
    4000   -22194.378   -22194.378   -22455.745   -22455.745    252.78501    252.78501    163500.13    163500.13   -255.16943   -255.16943 
Loop time of 88.3874 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.978 ns/day, 24.552 hours/ns, 11.314 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.599     | 87.599     | 87.599     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093603   | 0.093603   | 0.093603   |   0.0 |  0.11
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.57841    | 0.57841    | 0.57841    |   0.0 |  0.65
Other   |            | 0.1161     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  273964 ave 273964 max 273964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273964
Ave neighs/atom = 34.2455
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22194.378   -22194.378   -22455.745   -22455.745    252.78501    252.78501    163500.13    163500.13   -255.16943   -255.16943 
    5000    -22192.86    -22192.86   -22451.779   -22451.779    250.41697    250.41697    163433.84    163433.84    5.4208761    5.4208761 
Loop time of 83.4656 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.035 ns/day, 23.185 hours/ns, 11.981 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.59      | 82.59      | 82.59      |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12942    | 0.12942    | 0.12942    |   0.0 |  0.16
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.62965    | 0.62965    | 0.62965    |   0.0 |  0.75
Other   |            | 0.1163     |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  273920 ave 273920 max 273920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273920
Ave neighs/atom = 34.24
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 = 254.657964793142, Press = -127.547018691359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -22192.86    -22192.86   -22451.779   -22451.779    250.41697    250.41697    163433.84    163433.84    5.4208761    5.4208761 
    6000   -22188.313   -22188.313   -22451.117   -22451.117    254.17374    254.17374     163404.3     163404.3    211.98479    211.98479 
Loop time of 81.2758 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.063 ns/day, 22.577 hours/ns, 12.304 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.389     | 80.389     | 80.389     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13371    | 0.13371    | 0.13371    |   0.0 |  0.16
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.67639    | 0.67639    | 0.67639    |   0.0 |  0.83
Other   |            | 0.0762     |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  274086 ave 274086 max 274086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274086
Ave neighs/atom = 34.2608
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 = 252.831503471725, Press = 2.93860975638654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22188.313   -22188.313   -22451.117   -22451.117    254.17374    254.17374     163404.3     163404.3    211.98479    211.98479 
    7000   -22196.612   -22196.612   -22453.968   -22453.968    248.90561    248.90561    163596.66    163596.66   -650.16679   -650.16679 
Loop time of 81.3048 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.063 ns/day, 22.585 hours/ns, 12.299 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.442     | 80.442     | 80.442     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072703   | 0.072703   | 0.072703   |   0.0 |  0.09
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.71442    | 0.71442    | 0.71442    |   0.0 |  0.88
Other   |            | 0.07531    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  274054 ave 274054 max 274054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274054
Ave neighs/atom = 34.2567
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.091202271834, Press = -6.68430035523796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22196.612   -22196.612   -22453.968   -22453.968    248.90561    248.90561    163596.66    163596.66   -650.16679   -650.16679 
    8000   -22187.634   -22187.634   -22450.162   -22450.162    253.90719    253.90719    163313.14    163313.14    541.17744    541.17744 
Loop time of 87.0785 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.992 ns/day, 24.188 hours/ns, 11.484 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.18      | 86.18      | 86.18      |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093808   | 0.093808   | 0.093808   |   0.0 |  0.11
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.72827    | 0.72827    | 0.72827    |   0.0 |  0.84
Other   |            | 0.07599    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  273936 ave 273936 max 273936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273936
Ave neighs/atom = 34.242
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.159143107512, Press = -4.28810163258196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22187.634   -22187.634   -22450.162   -22450.162    253.90719    253.90719    163313.14    163313.14    541.17744    541.17744 
    9000   -22193.813   -22193.813   -22458.976   -22458.976    256.45553    256.45553    163478.12    163478.12    -206.5184    -206.5184 
Loop time of 96.7584 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.893 ns/day, 26.877 hours/ns, 10.335 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.813     | 95.813     | 95.813     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093333   | 0.093333   | 0.093333   |   0.0 |  0.10
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.77621    | 0.77621    | 0.77621    |   0.0 |  0.80
Other   |            | 0.07554    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  274228 ave 274228 max 274228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274228
Ave neighs/atom = 34.2785
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.09084908009, Press = 2.48561764275824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22193.813   -22193.813   -22458.976   -22458.976    256.45553    256.45553    163478.12    163478.12    -206.5184    -206.5184 
   10000   -22193.389   -22193.389    -22458.18    -22458.18    256.09562    256.09562    163463.55    163463.55   -73.282999   -73.282999 
Loop time of 91.4308 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.945 ns/day, 25.397 hours/ns, 10.937 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.533     | 90.533     | 90.533     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21479    | 0.21479    | 0.21479    |   0.0 |  0.23
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.60652    | 0.60652    | 0.60652    |   0.0 |  0.66
Other   |            | 0.07605    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  273836 ave 273836 max 273836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273836
Ave neighs/atom = 34.2295
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.168060012116, Press = -2.35742009982169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22193.389   -22193.389    -22458.18    -22458.18    256.09562    256.09562    163463.55    163463.55   -73.282999   -73.282999 
   11000   -22186.544   -22186.544    -22450.01    -22450.01    254.81521    254.81521    163412.21    163412.21    135.06623    135.06623 
Loop time of 88.4922 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.976 ns/day, 24.581 hours/ns, 11.300 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.438     | 87.438     | 87.438     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11442    | 0.11442    | 0.11442    |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.82169    | 0.82169    | 0.82169    |   0.0 |  0.93
Other   |            | 0.1185     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  273748 ave 273748 max 273748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273748
Ave neighs/atom = 34.2185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.221657360203, Press = -0.91638348274935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22186.544   -22186.544    -22450.01    -22450.01    254.81521    254.81521    163412.21    163412.21    135.06623    135.06623 
   12000   -22193.932   -22193.932   -22458.821   -22458.821    256.19158    256.19158    163445.95    163445.95    12.442117    12.442117 
Loop time of 88.8887 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.972 ns/day, 24.691 hours/ns, 11.250 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.001     | 88.001     | 88.001     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12396    | 0.12396    | 0.12396    |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.70825    | 0.70825    | 0.70825    |   0.0 |  0.80
Other   |            | 0.05578    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  274162 ave 274162 max 274162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274162
Ave neighs/atom = 34.2702
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
163441.48787159

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0