# 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 4.066269248723984*${_u_distance}
variable latticeconst_converted equal 4.066269248723984*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06626924872398
Lattice spacing in x,y,z = 4.06627 4.06627 4.06627
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6627 40.6627 40.6627)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000443935 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style bop
pair_coeff * * ./SM_566399258279_000-files/b'AlCu.bop.table' Al
Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06
Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06
comm_modify cutoff 12.7
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67233.9143275842    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67233.9143275842/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67233.9143275842/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67233.9143275842/(1*1*${_u_distance})
variable      V0_metal equal 67233.9143275842/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67233.9143275842*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67233.9143275842 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 = 6.2
  ghost atom cutoff = 12.7
  binsize = 3.1, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair bop, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.35 | 11.35 | 11.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13310.539   -13310.539   -13441.395   -13441.395       253.15       253.15    67233.914    67233.914     -7669.56     -7669.56 
    1000   -13169.816   -13169.816   -13296.761   -13296.761    245.58359    245.58359    66623.751    66623.751    11.530286    11.530286 
Loop time of 550.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.157 ns/day, 152.991 hours/ns, 1.816 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 550.11     | 550.11     | 550.11     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18469    | 0.18469    | 0.18469    |   0.0 |  0.03
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.4116     | 0.4116     | 0.4116     |   0.0 |  0.07
Other   |            | 0.06408    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  216000 ave 216000 max 216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54
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) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13169.816   -13169.816   -13296.761   -13296.761    245.58359    245.58359    66623.751    66623.751    11.530286    11.530286 
    2000   -13181.311   -13181.311   -13308.331   -13308.331    245.72784    245.72784    66595.266    66595.266    379.08338    379.08338 
Loop time of 574.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.150 ns/day, 159.669 hours/ns, 1.740 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 574.2      | 574.2      | 574.2      |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20626    | 0.20626    | 0.20626    |   0.0 |  0.04
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.29686    | 0.29686    | 0.29686    |   0.0 |  0.05
Other   |            | 0.1043     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220158 ave 220158 max 220158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220158
Ave neighs/atom = 55.0395
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) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13181.311   -13181.311   -13308.331   -13308.331    245.72784    245.72784    66595.266    66595.266    379.08338    379.08338 
    3000   -13174.186   -13174.186   -13312.224   -13312.224    267.04446    267.04446    66643.332    66643.332   -62.556276   -62.556276 
Loop time of 680.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 188.946 hours/ns, 1.470 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 679.55     | 679.55     | 679.55     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26106    | 0.26106    | 0.26106    |   0.0 |  0.04
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.33552    | 0.33552    | 0.33552    |   0.0 |  0.05
Other   |            | 0.06436    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219890 ave 219890 max 219890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219890
Ave neighs/atom = 54.9725
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) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13174.186   -13174.186   -13312.224   -13312.224    267.04446    267.04446    66643.332    66643.332   -62.556276   -62.556276 
    4000   -13178.115   -13178.115   -13310.077   -13310.077    255.29092    255.29092    66694.704    66694.704   -682.76517   -682.76517 
Loop time of 684.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.126 ns/day, 190.076 hours/ns, 1.461 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 683.49     | 683.49     | 683.49     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24631    | 0.24631    | 0.24631    |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.47386    | 0.47386    | 0.47386    |   0.0 |  0.07
Other   |            | 0.06421    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219146 ave 219146 max 219146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219146
Ave neighs/atom = 54.7865
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) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13178.115   -13178.115   -13310.077   -13310.077    255.29092    255.29092    66694.704    66694.704   -682.76517   -682.76517 
    5000   -13177.574   -13177.574   -13311.179   -13311.179      258.468      258.468    66601.466    66601.466    444.59428    444.59428 
Loop time of 649.971 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.547 hours/ns, 1.539 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 649.26     | 649.26     | 649.26     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17777    | 0.17777    | 0.17777    |   0.0 |  0.03
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.40848    | 0.40848    | 0.40848    |   0.0 |  0.06
Other   |            | 0.1249     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219426 ave 219426 max 219426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219426
Ave neighs/atom = 54.8565
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 = 252.375105301807, Press = -269.972573184405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13177.574   -13177.574   -13311.179   -13311.179      258.468      258.468    66601.466    66601.466    444.59428    444.59428 
    6000   -13175.321   -13175.321    -13309.36    -13309.36    259.30929    259.30929    66595.747    66595.747    497.26013    497.26013 
Loop time of 608.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.142 ns/day, 169.104 hours/ns, 1.643 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 608.18     | 608.18     | 608.18     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22769    | 0.22769    | 0.22769    |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32136    | 0.32136    | 0.32136    |   0.0 |  0.05
Other   |            | 0.04468    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219690 ave 219690 max 219690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219690
Ave neighs/atom = 54.9225
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 = 252.673350331715, Press = 20.4925798713667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13175.321   -13175.321    -13309.36    -13309.36    259.30929    259.30929    66595.747    66595.747    497.26013    497.26013 
    7000   -13179.341   -13179.341   -13307.217   -13307.217    247.38472    247.38472    66707.421    66707.421   -912.91348   -912.91348 
Loop time of 555.236 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.156 ns/day, 154.232 hours/ns, 1.801 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    | 554.55     | 554.55     | 554.55     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20697    | 0.20697    | 0.20697    |   0.0 |  0.04
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.45079    | 0.45079    | 0.45079    |   0.0 |  0.08
Other   |            | 0.0244     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219816 ave 219816 max 219816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219816
Ave neighs/atom = 54.954
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 = 252.886616710241, Press = -6.91763862033208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13179.341   -13179.341   -13307.217   -13307.217    247.38472    247.38472    66707.421    66707.421   -912.91348   -912.91348 
    8000   -13176.091   -13176.091   -13306.577   -13306.577    252.43551    252.43551    66583.191    66583.191    541.38905    541.38905 
Loop time of 506.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.170 ns/day, 140.825 hours/ns, 1.973 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 506.25     | 506.25     | 506.25     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14652    | 0.14652    | 0.14652    |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49135    | 0.49135    | 0.49135    |   0.0 |  0.10
Other   |            | 0.0845     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219708 ave 219708 max 219708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219708
Ave neighs/atom = 54.927
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 = 252.979214480449, Press = -12.8976661979862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13176.091   -13176.091   -13306.577   -13306.577    252.43551    252.43551    66583.191    66583.191    541.38905    541.38905 
    9000   -13178.164   -13178.164   -13310.377   -13310.377    255.77435    255.77435    66574.219    66574.219    691.97427    691.97427 
Loop time of 543.574 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.159 ns/day, 150.993 hours/ns, 1.840 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    | 543.01     | 543.01     | 543.01     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21637    | 0.21637    | 0.21637    |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32098    | 0.32098    | 0.32098    |   0.0 |  0.06
Other   |            | 0.0243     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220034 ave 220034 max 220034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220034
Ave neighs/atom = 55.0085
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 = 252.911243530192, Press = 1.65678480549344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13178.164   -13178.164   -13310.377   -13310.377    255.77435    255.77435    66574.219    66574.219    691.97427    691.97427 
   10000   -13178.012   -13178.012   -13308.644   -13308.644    252.71698    252.71698    66683.158    66683.158   -542.70879   -542.70879 
Loop time of 619.704 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.139 ns/day, 172.140 hours/ns, 1.614 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 619        | 619        | 619        |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20569    | 0.20569    | 0.20569    |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41133    | 0.41133    | 0.41133    |   0.0 |  0.07
Other   |            | 0.08391    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219816 ave 219816 max 219816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219816
Ave neighs/atom = 54.954
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 = 253.099884849736, Press = -1.83642811794272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13178.012   -13178.012   -13308.644   -13308.644    252.71698    252.71698    66683.158    66683.158   -542.70879   -542.70879 
   11000   -13179.784   -13179.784    -13308.52    -13308.52    249.04867    249.04867    66609.829    66609.829     261.2246     261.2246 
Loop time of 530.991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.163 ns/day, 147.497 hours/ns, 1.883 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 530.3      | 530.3      | 530.3      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15475    | 0.15475    | 0.15475    |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.44843    | 0.44843    | 0.44843    |   0.0 |  0.08
Other   |            | 0.08382    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219680 ave 219680 max 219680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219680
Ave neighs/atom = 54.92
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 = 253.326331249047, Press = -5.28095360345327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13179.784   -13179.784    -13308.52    -13308.52    249.04867    249.04867    66609.829    66609.829     261.2246     261.2246 
   12000   -13178.985   -13178.985    -13309.43    -13309.43    252.35597    252.35597     66587.79     66587.79    554.63584    554.63584 
Loop time of 481.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 133.788 hours/ns, 2.076 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 481.14     | 481.14     | 481.14     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14683    | 0.14683    | 0.14683    |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30301    | 0.30301    | 0.30301    |   0.0 |  0.06
Other   |            | 0.04454    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219876 ave 219876 max 219876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219876
Ave neighs/atom = 54.969
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 = 253.292115129624, Press = -0.524503379104264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13178.985   -13178.985    -13309.43    -13309.43    252.35597    252.35597     66587.79     66587.79    554.63584    554.63584 
   13000    -13175.45    -13175.45   -13307.159   -13307.159    254.80074    254.80074     66684.28     66684.28   -594.26421   -594.26421 
Loop time of 399.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.027 hours/ns, 2.502 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.32     | 399.32     | 399.32     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12733    | 0.12733    | 0.12733    |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22278    | 0.22278    | 0.22278    |   0.0 |  0.06
Other   |            | 0.02453    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219798 ave 219798 max 219798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219798
Ave neighs/atom = 54.9495
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 = 253.316990391933, Press = -0.755731719852243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13175.45    -13175.45   -13307.159   -13307.159    254.80074    254.80074     66684.28     66684.28   -594.26421   -594.26421 
   14000    -13178.37    -13178.37    -13308.22    -13308.22    251.20318    251.20318    66655.287    66655.287   -262.34524   -262.34524 
Loop time of 379.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.228 ns/day, 105.311 hours/ns, 2.638 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 378.73     | 378.73     | 378.73     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14597    | 0.14597    | 0.14597    |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22096    | 0.22096    | 0.22096    |   0.0 |  0.06
Other   |            | 0.02416    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219618 ave 219618 max 219618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219618
Ave neighs/atom = 54.9045
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 = 253.135706866125, Press = -6.42835373283068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13178.37    -13178.37    -13308.22    -13308.22    251.20318    251.20318    66655.287    66655.287   -262.34524   -262.34524 
   15000   -13174.908   -13174.908   -13309.167   -13309.167    259.73434    259.73434    66530.009    66530.009    1291.3604    1291.3604 
Loop time of 457.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 127.061 hours/ns, 2.186 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 456.9      | 456.9      | 456.9      |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17718    | 0.17718    | 0.17718    |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30266    | 0.30266    | 0.30266    |   0.0 |  0.07
Other   |            | 0.04441    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219628 ave 219628 max 219628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219628
Ave neighs/atom = 54.907
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
66634.1672441896

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0