# 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 6.140999853610993*${_u_distance}
variable latticeconst_converted equal 6.140999853610993*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  6.14099985361099
Lattice spacing in x,y,z = 6.141 6.141 6.141
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (61.41 61.41 61.41)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000221014 secs

variable mass_converted equal 132.90545*${_u_mass}
variable mass_converted equal 132.90545*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000
pair_coeff    * * Cs
mass          1 ${mass_converted}
mass          1 132.90545

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 231588.644659186    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 231588.644659186/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 231588.644659186/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 231588.644659186/(1*1*${_u_distance})
variable      V0_metal equal 231588.644659186/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 231588.644659186*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 231588.644659186 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 9.9833
  ghost atom cutoff = 9.9833
  binsize = 4.99165, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.9833
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1500.2528   -1500.2528   -1576.0002   -1576.0002       293.15       293.15    231588.64    231588.64    349.35733    349.35733 
    1000   -1396.8384   -1396.8384   -1475.1243   -1475.1243    302.97481    302.97481    244605.63    244605.63   -28.596777   -28.596777 
Loop time of 3.6698 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.544 ns/day, 1.019 hours/ns, 272.494 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4197     | 3.4197     | 3.4197     |   0.0 | 93.19
Neigh   | 0.017391   | 0.017391   | 0.017391   |   0.0 |  0.47
Comm    | 0.040849   | 0.040849   | 0.040849   |   0.0 |  1.11
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.18046    | 0.18046    | 0.18046    |   0.0 |  4.92
Other   |            | 0.01134    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2777 ave 2777 max 2777 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:  65468 ave 65468 max 65468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65468
Ave neighs/atom = 32.734
Neighbor list builds = 6
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1396.8384   -1396.8384   -1475.1243   -1475.1243    302.97481    302.97481    244605.63    244605.63   -28.596777   -28.596777 
    2000   -1402.8218   -1402.8218   -1478.4096   -1478.4096     292.5326     292.5326    242586.82    242586.82    56.723804    56.723804 
Loop time of 8.40302 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.282 ns/day, 2.334 hours/ns, 119.005 timesteps/s
23.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.969      | 7.969      | 7.969      |   0.0 | 94.84
Neigh   | 0.077014   | 0.077014   | 0.077014   |   0.0 |  0.92
Comm    | 0.019695   | 0.019695   | 0.019695   |   0.0 |  0.23
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.28609    | 0.28609    | 0.28609    |   0.0 |  3.40
Other   |            | 0.05114    |            |       |  0.61

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2743 ave 2743 max 2743 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:  66122 ave 66122 max 66122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 66122
Ave neighs/atom = 33.061
Neighbor list builds = 5
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1402.8218   -1402.8218   -1478.4096   -1478.4096     292.5326     292.5326    242586.82    242586.82    56.723804    56.723804 
    3000   -1415.7562   -1415.7562   -1492.9514   -1492.9514    298.75357    298.75357     241730.3     241730.3    23.181234    23.181234 
Loop time of 8.81869 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.797 ns/day, 2.450 hours/ns, 113.396 timesteps/s
22.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1895     | 8.1895     | 8.1895     |   0.0 | 92.87
Neigh   | 0.03817    | 0.03817    | 0.03817    |   0.0 |  0.43
Comm    | 0.099532   | 0.099532   | 0.099532   |   0.0 |  1.13
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.48019    | 0.48019    | 0.48019    |   0.0 |  5.45
Other   |            | 0.0112     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2770 ave 2770 max 2770 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:  65822 ave 65822 max 65822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65822
Ave neighs/atom = 32.911
Neighbor list builds = 5
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1415.7562   -1415.7562   -1492.9514   -1492.9514    298.75357    298.75357     241730.3     241730.3    23.181234    23.181234 
    4000   -1415.6161   -1415.6161   -1490.7375   -1490.7375    290.72759    290.72759    242741.83    242741.83   -54.904025   -54.904025 
Loop time of 8.83381 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.781 ns/day, 2.454 hours/ns, 113.201 timesteps/s
22.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2255     | 8.2255     | 8.2255     |   0.0 | 93.11
Neigh   | 0.11195    | 0.11195    | 0.11195    |   0.0 |  1.27
Comm    | 0.11035    | 0.11035    | 0.11035    |   0.0 |  1.25
Output  | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 |   0.0 |  0.00
Modify  | 0.31415    | 0.31415    | 0.31415    |   0.0 |  3.56
Other   |            | 0.07185    |            |       |  0.81

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2772 ave 2772 max 2772 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:  65410 ave 65410 max 65410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65410
Ave neighs/atom = 32.705
Neighbor list builds = 6
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1415.6161   -1415.6161   -1490.7375   -1490.7375    290.72759    290.72759    242741.83    242741.83   -54.904025   -54.904025 
    5000   -1412.2647   -1412.2647   -1488.8358   -1488.8358    296.33835    296.33835    242929.68    242929.68   -41.506015   -41.506015 
Loop time of 8.76256 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.860 ns/day, 2.434 hours/ns, 114.122 timesteps/s
23.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1012     | 8.1012     | 8.1012     |   0.0 | 92.45
Neigh   | 0.11907    | 0.11907    | 0.11907    |   0.0 |  1.36
Comm    | 0.080795   | 0.080795   | 0.080795   |   0.0 |  0.92
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.44851    | 0.44851    | 0.44851    |   0.0 |  5.12
Other   |            | 0.01295    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2751 ave 2751 max 2751 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:  64986 ave 64986 max 64986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64986
Ave neighs/atom = 32.493
Neighbor list builds = 6
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 = 293.519905697781, Press = -95.8912791326215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1412.2647   -1412.2647   -1488.8358   -1488.8358    296.33835    296.33835    242929.68    242929.68   -41.506015   -41.506015 
    6000   -1416.4586   -1416.4586   -1493.0263   -1493.0263    296.32496    296.32496    241918.75    241918.75    30.653786    30.653786 
Loop time of 7.74988 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.149 ns/day, 2.153 hours/ns, 129.034 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.279      | 7.279      | 7.279      |   0.0 | 93.92
Neigh   | 0.12823    | 0.12823    | 0.12823    |   0.0 |  1.65
Comm    | 0.060743   | 0.060743   | 0.060743   |   0.0 |  0.78
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23928    | 0.23928    | 0.23928    |   0.0 |  3.09
Other   |            | 0.04261    |            |       |  0.55

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2847 ave 2847 max 2847 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:  65426 ave 65426 max 65426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65426
Ave neighs/atom = 32.713
Neighbor list builds = 6
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 = 293.531112236997, Press = -2.42967843415945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1416.4586   -1416.4586   -1493.0263   -1493.0263    296.32496    296.32496    241918.75    241918.75    30.653786    30.653786 
    7000   -1417.3381   -1417.3381   -1491.9742   -1491.9742    288.84929    288.84929    242254.75    242254.75    13.554049    13.554049 
Loop time of 8.62368 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.019 ns/day, 2.395 hours/ns, 115.960 timesteps/s
22.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9883     | 7.9883     | 7.9883     |   0.0 | 92.63
Neigh   | 0.085134   | 0.085134   | 0.085134   |   0.0 |  0.99
Comm    | 0.11986    | 0.11986    | 0.11986    |   0.0 |  1.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.41933    | 0.41933    | 0.41933    |   0.0 |  4.86
Other   |            | 0.01102    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2815 ave 2815 max 2815 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:  65556 ave 65556 max 65556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65556
Ave neighs/atom = 32.778
Neighbor list builds = 5
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 = 293.000400077699, Press = 0.986641829161047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1417.3381   -1417.3381   -1491.9742   -1491.9742    288.84929    288.84929    242254.75    242254.75    13.554049    13.554049 
    8000   -1410.6114   -1410.6114   -1487.4968   -1487.4968    297.55481    297.55481    243040.48    243040.48   -35.242244   -35.242244 
Loop time of 8.05299 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.729 ns/day, 2.237 hours/ns, 124.178 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4758     | 7.4758     | 7.4758     |   0.0 | 92.83
Neigh   | 0.1392     | 0.1392     | 0.1392     |   0.0 |  1.73
Comm    | 0.049885   | 0.049885   | 0.049885   |   0.0 |  0.62
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.34704    | 0.34704    | 0.34704    |   0.0 |  4.31
Other   |            | 0.04099    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2779 ave 2779 max 2779 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:  65618 ave 65618 max 65618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65618
Ave neighs/atom = 32.809
Neighbor list builds = 6
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 = 293.229932166806, Press = 1.78775764856323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1410.6114   -1410.6114   -1487.4968   -1487.4968    297.55481    297.55481    243040.48    243040.48   -35.242244   -35.242244 
    9000   -1417.9136   -1417.9136   -1494.6134   -1494.6134    296.83634    296.83634    243052.93    243052.93   -94.399059   -94.399059 
Loop time of 9.3025 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.288 ns/day, 2.584 hours/ns, 107.498 timesteps/s
22.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8096     | 8.8096     | 8.8096     |   0.0 | 94.70
Neigh   | 0.01916    | 0.01916    | 0.01916    |   0.0 |  0.21
Comm    | 0.091059   | 0.091059   | 0.091059   |   0.0 |  0.98
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.36986    | 0.36986    | 0.36986    |   0.0 |  3.98
Other   |            | 0.01279    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2808 ave 2808 max 2808 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:  65088 ave 65088 max 65088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65088
Ave neighs/atom = 32.544
Neighbor list builds = 6
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 = 293.288128920229, Press = -1.01847433183749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1417.9136   -1417.9136   -1494.6134   -1494.6134    296.83634    296.83634    243052.93    243052.93   -94.399059   -94.399059 
   10000   -1413.0352   -1413.0352   -1487.7575   -1487.7575    289.18292    289.18292    242432.94    242432.94    17.658211    17.658211 
Loop time of 8.93258 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.672 ns/day, 2.481 hours/ns, 111.950 timesteps/s
22.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3071     | 8.3071     | 8.3071     |   0.0 | 93.00
Neigh   | 0.091621   | 0.091621   | 0.091621   |   0.0 |  1.03
Comm    | 0.12056    | 0.12056    | 0.12056    |   0.0 |  1.35
Output  | 0.040107   | 0.040107   | 0.040107   |   0.0 |  0.45
Modify  | 0.33194    | 0.33194    | 0.33194    |   0.0 |  3.72
Other   |            | 0.04128    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2799 ave 2799 max 2799 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:  65352 ave 65352 max 65352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65352
Ave neighs/atom = 32.676
Neighbor list builds = 7
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 = 293.338739768305, Press = -2.28335624305058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1413.0352   -1413.0352   -1487.7575   -1487.7575    289.18292    289.18292    242432.94    242432.94    17.658211    17.658211 
   11000   -1414.8137   -1414.8137   -1491.0046   -1491.0046    294.86658    294.86658    241553.55    241553.55    70.164814    70.164814 
Loop time of 8.62277 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.020 ns/day, 2.395 hours/ns, 115.972 timesteps/s
23.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0246     | 8.0246     | 8.0246     |   0.0 | 93.06
Neigh   | 0.079185   | 0.079185   | 0.079185   |   0.0 |  0.92
Comm    | 0.15028    | 0.15028    | 0.15028    |   0.0 |  1.74
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35775    | 0.35775    | 0.35775    |   0.0 |  4.15
Other   |            | 0.01096    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2801 ave 2801 max 2801 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:  65520 ave 65520 max 65520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65520
Ave neighs/atom = 32.76
Neighbor list builds = 6
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 = 293.434237756556, Press = -0.129844904514872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1414.8137   -1414.8137   -1491.0046   -1491.0046    294.86658    294.86658    241553.55    241553.55    70.164814    70.164814 
   12000   -1417.7363   -1417.7363   -1492.7538   -1492.7538    290.32542    290.32542    242045.61    242045.61    8.7892529    8.7892529 
Loop time of 7.99087 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.812 ns/day, 2.220 hours/ns, 125.143 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4926     | 7.4926     | 7.4926     |   0.0 | 93.76
Neigh   | 0.10913    | 0.10913    | 0.10913    |   0.0 |  1.37
Comm    | 0.019875   | 0.019875   | 0.019875   |   0.0 |  0.25
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.35849    | 0.35849    | 0.35849    |   0.0 |  4.49
Other   |            | 0.01077    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2819 ave 2819 max 2819 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:  65228 ave 65228 max 65228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65228
Ave neighs/atom = 32.614
Neighbor list builds = 6
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
242381.852720001

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0