# 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 2.8755435347557072*${_u_distance}
variable latticeconst_converted equal 2.8755435347557072*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.87554353475571
Lattice spacing in x,y,z = 2.87554 2.87554 2.87554
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.7554 28.7554 28.7554)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000287056 secs

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Cr
mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23777.1523866401    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23777.1523866401/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23777.1523866401/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23777.1523866401/(1*1*${_u_distance})
variable      V0_metal equal 23777.1523866401/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23777.1523866401*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23777.1523866401 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 = 11.0535
  ghost atom cutoff = 11.0535
  binsize = 5.52675, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.0535
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7683.4562   -7683.4562   -7748.8679   -7748.8679       253.15       253.15    23777.152    23777.152    2938.4706    2938.4706 
    1000   -7618.6715   -7618.6715   -7680.6706   -7680.6706     239.9428     239.9428    23905.263    23905.263    4034.9808    4034.9808 
Loop time of 28.3031 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.053 ns/day, 7.862 hours/ns, 35.332 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.116     | 28.116     | 28.116     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091764   | 0.091764   | 0.091764   |   0.0 |  0.32
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.081445   | 0.081445   | 0.081445   |   0.0 |  0.29
Other   |            | 0.01436    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.06e+06 ave 1.06e+06 max 1.06e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1060000
Ave neighs/atom = 530
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) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7618.6715   -7618.6715   -7680.6706   -7680.6706     239.9428     239.9428    23905.263    23905.263    4034.9808    4034.9808 
    2000   -7615.4777   -7615.4777   -7682.6775   -7682.6775    260.07018    260.07018    23943.633    23943.633    679.09827    679.09827 
Loop time of 31.5348 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.740 ns/day, 8.760 hours/ns, 31.711 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.229     | 31.229     | 31.229     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070772   | 0.070772   | 0.070772   |   0.0 |  0.22
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.18054    | 0.18054    | 0.18054    |   0.0 |  0.57
Other   |            | 0.05474    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  981810 ave 981810 max 981810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 981810
Ave neighs/atom = 490.905
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) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7615.4777   -7615.4777   -7682.6775   -7682.6775    260.07018    260.07018    23943.633    23943.633    679.09827    679.09827 
    3000   -7620.0149   -7620.0149   -7684.3142   -7684.3142    248.84476    248.84476    23956.218    23956.218   -719.97853   -719.97853 
Loop time of 30.0122 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.879 ns/day, 8.337 hours/ns, 33.320 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.715     | 29.715     | 29.715     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10397    | 0.10397    | 0.10397    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.13866    | 0.13866    | 0.13866    |   0.0 |  0.46
Other   |            | 0.0542     |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  978266 ave 978266 max 978266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 978266
Ave neighs/atom = 489.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7620.0149   -7620.0149   -7684.3142   -7684.3142    248.84476    248.84476    23956.218    23956.218   -719.97853   -719.97853 
    4000   -7615.3438   -7615.3438   -7681.3534   -7681.3534    255.46418    255.46418    23971.995    23971.995   -1387.9984   -1387.9984 
Loop time of 33.6258 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.569 ns/day, 9.341 hours/ns, 29.739 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.42      | 33.42      | 33.42      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050508   | 0.050508   | 0.050508   |   0.0 |  0.15
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.14074    | 0.14074    | 0.14074    |   0.0 |  0.42
Other   |            | 0.01463    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  977658 ave 977658 max 977658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977658
Ave neighs/atom = 488.829
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) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7615.3438   -7615.3438   -7681.3534   -7681.3534    255.46418    255.46418    23971.995    23971.995   -1387.9984   -1387.9984 
    5000   -7618.8334   -7618.8334   -7683.0221   -7683.0221    248.41674    248.41674    23966.681    23966.681   -1430.7233   -1430.7233 
Loop time of 32.1798 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.685 ns/day, 8.939 hours/ns, 31.075 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.014     | 32.014     | 32.014     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050309   | 0.050309   | 0.050309   |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10097    | 0.10097    | 0.10097    |   0.0 |  0.31
Other   |            | 0.01427    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  976900 ave 976900 max 976900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976900
Ave neighs/atom = 488.45
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 = 250.392364523456, Press = 90.27901040794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7618.8334   -7618.8334   -7683.0221   -7683.0221    248.41674    248.41674    23966.681    23966.681   -1430.7233   -1430.7233 
    6000   -7617.7312   -7617.7312   -7683.7635   -7683.7635    255.55184    255.55184    23959.385    23959.385   -863.01995   -863.01995 
Loop time of 33.1047 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.610 ns/day, 9.196 hours/ns, 30.207 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.73      | 32.73      | 32.73      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070955   | 0.070955   | 0.070955   |   0.0 |  0.21
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.28899    | 0.28899    | 0.28899    |   0.0 |  0.87
Other   |            | 0.01433    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  976208 ave 976208 max 976208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976208
Ave neighs/atom = 488.104
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.11440359065, Press = -29.8262577858128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7617.7312   -7617.7312   -7683.7635   -7683.7635    255.55184    255.55184    23959.385    23959.385   -863.01995   -863.01995 
    7000   -7619.6609   -7619.6609   -7684.3276   -7684.3276    250.26696    250.26696    23928.502    23928.502    1532.7203    1532.7203 
Loop time of 27.7292 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.116 ns/day, 7.703 hours/ns, 36.063 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.516     | 27.516     | 27.516     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053009   | 0.053009   | 0.053009   |   0.0 |  0.19
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12527    | 0.12527    | 0.12527    |   0.0 |  0.45
Other   |            | 0.0344     |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  977112 ave 977112 max 977112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977112
Ave neighs/atom = 488.556
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 = 251.972559208646, Press = -25.1949465658019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7619.6609   -7619.6609   -7684.3276   -7684.3276    250.26696    250.26696    23928.502    23928.502    1532.7203    1532.7203 
    8000   -7617.5448   -7617.5448   -7682.2867   -7682.2867    250.55789    250.55789    23922.996    23922.996     2330.174     2330.174 
Loop time of 35.2132 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.454 ns/day, 9.781 hours/ns, 28.398 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.842     | 34.842     | 34.842     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11164    | 0.11164    | 0.11164    |   0.0 |  0.32
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20463    | 0.20463    | 0.20463    |   0.0 |  0.58
Other   |            | 0.05448    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  979460 ave 979460 max 979460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 979460
Ave neighs/atom = 489.73
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 = 252.37961231411, Press = -2.50289991799571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7617.5448   -7617.5448   -7682.2867   -7682.2867    250.55789    250.55789    23922.996    23922.996     2330.174     2330.174 
    9000    -7617.509    -7617.509   -7682.8048   -7682.8048    252.70128    252.70128    23936.396    23936.396    1181.5573    1181.5573 
Loop time of 37.2909 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.317 ns/day, 10.359 hours/ns, 26.816 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.921     | 36.921     | 36.921     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070485   | 0.070485   | 0.070485   |   0.0 |  0.19
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.28477    | 0.28477    | 0.28477    |   0.0 |  0.76
Other   |            | 0.01437    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  980394 ave 980394 max 980394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 980394
Ave neighs/atom = 490.197
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 = 252.456254950288, Press = 8.72196207636311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7617.509    -7617.509   -7682.8048   -7682.8048    252.70128    252.70128    23936.396    23936.396    1181.5573    1181.5573 
   10000   -7617.9715   -7617.9715   -7683.1309   -7683.1309    252.17381    252.17381    23950.571    23950.571    -15.29524    -15.29524 
Loop time of 39.9712 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.162 ns/day, 11.103 hours/ns, 25.018 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    | 39.681     | 39.681     | 39.681     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13065    | 0.13065    | 0.13065    |   0.0 |  0.33
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12472    | 0.12472    | 0.12472    |   0.0 |  0.31
Other   |            | 0.03438    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  979580 ave 979580 max 979580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 979580
Ave neighs/atom = 489.79
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 = 252.753189084319, Press = 12.0274107999337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7617.9715   -7617.9715   -7683.1309   -7683.1309    252.17381    252.17381    23950.571    23950.571    -15.29524    -15.29524 
   11000    -7617.296    -7617.296   -7681.4146   -7681.4146     248.1457     248.1457     23973.15     23973.15   -1537.6912   -1537.6912 
Loop time of 38.5466 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.241 ns/day, 10.707 hours/ns, 25.943 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.117     | 38.117     | 38.117     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13058    | 0.13058    | 0.13058    |   0.0 |  0.34
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.2851     | 0.2851     | 0.2851     |   0.0 |  0.74
Other   |            | 0.01411    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  978124 ave 978124 max 978124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 978124
Ave neighs/atom = 489.062
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 = 252.822709836086, Press = 8.29526847734347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -7617.296    -7617.296   -7681.4146   -7681.4146     248.1457     248.1457     23973.15     23973.15   -1537.6912   -1537.6912 
   12000   -7620.5844   -7620.5844   -7682.6397   -7682.6397    240.16022    240.16022    23983.732    23983.732   -2781.0152   -2781.0152 
Loop time of 39.1337 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.208 ns/day, 10.870 hours/ns, 25.553 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.865     | 38.865     | 38.865     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070408   | 0.070408   | 0.070408   |   0.0 |  0.18
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18453    | 0.18453    | 0.18453    |   0.0 |  0.47
Other   |            | 0.01414    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  976278 ave 976278 max 976278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976278
Ave neighs/atom = 488.139
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 = 252.659271034104, Press = 0.447712335132773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7620.5844   -7620.5844   -7682.6397   -7682.6397    240.16022    240.16022    23983.732    23983.732   -2781.0152   -2781.0152 
   13000   -7615.1707   -7615.1707   -7680.8202   -7680.8202    254.07037    254.07037    23995.492    23995.492   -3255.6474   -3255.6474 
Loop time of 38.2714 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.258 ns/day, 10.631 hours/ns, 26.129 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.96      | 37.96      | 37.96      |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098348   | 0.098348   | 0.098348   |   0.0 |  0.26
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19926    | 0.19926    | 0.19926    |   0.0 |  0.52
Other   |            | 0.01418    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  975644 ave 975644 max 975644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975644
Ave neighs/atom = 487.822
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 = 252.563626515522, Press = -5.7426350814651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7615.1707   -7615.1707   -7680.8202   -7680.8202    254.07037    254.07037    23995.492    23995.492   -3255.6474   -3255.6474 
   14000   -7619.3174   -7619.3174   -7683.7794   -7683.7794    249.47444    249.47444    23956.576    23956.576   -737.33903   -737.33903 
Loop time of 44.3054 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.950 ns/day, 12.307 hours/ns, 22.571 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.886     | 43.886     | 43.886     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1307     | 0.1307     | 0.1307     |   0.0 |  0.30
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25472    | 0.25472    | 0.25472    |   0.0 |  0.57
Other   |            | 0.03428    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  974514 ave 974514 max 974514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974514
Ave neighs/atom = 487.257
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 = 252.66506721615, Press = -2.65295391263224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7619.3174   -7619.3174   -7683.7794   -7683.7794    249.47444    249.47444    23956.576    23956.576   -737.33903   -737.33903 
   15000   -7618.4449   -7618.4449   -7683.0576   -7683.0576    250.05804    250.05804    23949.846    23949.846   -57.458288   -57.458288 
Loop time of 47.0056 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.838 ns/day, 13.057 hours/ns, 21.274 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.658     | 46.658     | 46.658     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11061    | 0.11061    | 0.11061    |   0.0 |  0.24
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20469    | 0.20469    | 0.20469    |   0.0 |  0.44
Other   |            | 0.03254    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  977278 ave 977278 max 977278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977278
Ave neighs/atom = 488.639
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 = 252.825958559248, Press = 0.0472260983781578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7618.4449   -7618.4449   -7683.0576   -7683.0576    250.05804    250.05804    23949.846    23949.846   -57.458288   -57.458288 
   16000   -7614.0076   -7614.0076   -7681.3778   -7681.3778    260.72935    260.72935    23947.524    23947.524    602.98627    602.98627 
Loop time of 47.3603 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.824 ns/day, 13.156 hours/ns, 21.115 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.98      | 46.98      | 46.98      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15055    | 0.15055    | 0.15055    |   0.0 |  0.32
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21508    | 0.21508    | 0.21508    |   0.0 |  0.45
Other   |            | 0.01416    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  977604 ave 977604 max 977604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977604
Ave neighs/atom = 488.802
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 = 252.966945334079, Press = 0.895984631939657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7614.0076   -7614.0076   -7681.3778   -7681.3778    260.72935    260.72935    23947.524    23947.524    602.98627    602.98627 
   17000   -7616.3126   -7616.3126   -7682.3641   -7682.3641    255.62611    255.62611    23934.474    23934.474      1415.41      1415.41 
Loop time of 46.0958 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.874 ns/day, 12.804 hours/ns, 21.694 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.568     | 45.568     | 45.568     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1913     | 0.1913     | 0.1913     |   0.0 |  0.41
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26424    | 0.26424    | 0.26424    |   0.0 |  0.57
Other   |            | 0.07241    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  978550 ave 978550 max 978550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 978550
Ave neighs/atom = 489.275
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
23950.4313688656

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0