# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.371355056762696*${_u_distance}
variable latticeconst_converted equal 5.371355056762696*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.3713550567627
Lattice spacing in x,y,z = 5.37136 5.37136 5.37136
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.7136 53.7136 53.7136)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000302076 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 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
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 154971.40949241    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*1*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 154971.40949241*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 154971.40949241 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6562.3055   -6562.3055    -6632.885    -6632.885       273.15       273.15    154971.41    154971.41    486.45974    486.45974 
    1000   -6543.8841   -6543.8841   -6609.8384   -6609.8384    255.24985    255.24985    155732.36    155732.36     68.98672     68.98672 
Loop time of 37.4113 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.309 ns/day, 10.392 hours/ns, 26.730 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.441     | 36.441     | 36.441     |   0.0 | 97.41
Neigh   | 0.2501     | 0.2501     | 0.2501     |   0.0 |  0.67
Comm    | 0.24654    | 0.24654    | 0.24654    |   0.0 |  0.66
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.37853    | 0.37853    | 0.37853    |   0.0 |  1.01
Other   |            | 0.09548    |            |       |  0.26

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:  947888 ave 947888 max 947888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 947888
Ave neighs/atom = 473.944
Neighbor list builds = 2
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6543.8841   -6543.8841   -6609.8384   -6609.8384    255.24985    255.24985    155732.36    155732.36     68.98672     68.98672 
    2000   -6565.1963   -6565.1963   -6636.5147   -6636.5147    276.00976    276.00976    155483.38    155483.38   -83.199231   -83.199231 
Loop time of 40.5163 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.132 ns/day, 11.255 hours/ns, 24.681 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    | 39.517     | 39.517     | 39.517     |   0.0 | 97.53
Neigh   | 0.22728    | 0.22728    | 0.22728    |   0.0 |  0.56
Comm    | 0.28828    | 0.28828    | 0.28828    |   0.0 |  0.71
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.42872    | 0.42872    | 0.42872    |   0.0 |  1.06
Other   |            | 0.05516    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8767 ave 8767 max 8767 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:  949210 ave 949210 max 949210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 949210
Ave neighs/atom = 474.605
Neighbor list builds = 2
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6565.1963   -6565.1963   -6636.5147   -6636.5147    276.00976    276.00976    155483.38    155483.38   -83.199231   -83.199231 
    3000   -6607.9401   -6607.9401    -6680.751    -6680.751    281.78543    281.78543    154976.55    154976.55   -15.789613   -15.789613 
Loop time of 38.0222 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.272 ns/day, 10.562 hours/ns, 26.300 timesteps/s
24.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.06      | 37.06      | 37.06      |   0.0 | 97.47
Neigh   | 0.24489    | 0.24489    | 0.24489    |   0.0 |  0.64
Comm    | 0.2563     | 0.2563     | 0.2563     |   0.0 |  0.67
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44548    | 0.44548    | 0.44548    |   0.0 |  1.17
Other   |            | 0.01551    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8934 ave 8934 max 8934 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:  944110 ave 944110 max 944110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944110
Ave neighs/atom = 472.055
Neighbor list builds = 3
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6607.9401   -6607.9401    -6680.751    -6680.751    281.78543    281.78543    154976.55    154976.55   -15.789613   -15.789613 
    4000   -6612.6997   -6612.6997   -6684.7949   -6684.7949    279.01612    279.01612    154810.53    154810.53    434.12488    434.12488 
Loop time of 36.5576 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.363 ns/day, 10.155 hours/ns, 27.354 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.6       | 35.6       | 35.6       |   0.0 | 97.38
Neigh   | 0.30573    | 0.30573    | 0.30573    |   0.0 |  0.84
Comm    | 0.22766    | 0.22766    | 0.22766    |   0.0 |  0.62
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.3088     | 0.3088     | 0.3088     |   0.0 |  0.84
Other   |            | 0.1152     |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8974 ave 8974 max 8974 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:  943538 ave 943538 max 943538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943538
Ave neighs/atom = 471.769
Neighbor list builds = 3
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) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6612.6997   -6612.6997   -6684.7949   -6684.7949    279.01612    279.01612    154810.53    154810.53    434.12488    434.12488 
    5000   -6626.6909   -6626.6909    -6698.335    -6698.335    277.27006    277.27006    154840.98    154840.98   -278.69303   -278.69303 
Loop time of 38.2877 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.257 ns/day, 10.635 hours/ns, 26.118 timesteps/s
24.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.524     | 37.524     | 37.524     |   0.0 | 98.00
Neigh   | 0.15288    | 0.15288    | 0.15288    |   0.0 |  0.40
Comm    | 0.25105    | 0.25105    | 0.25105    |   0.0 |  0.66
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.31488    | 0.31488    | 0.31488    |   0.0 |  0.82
Other   |            | 0.04523    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8994 ave 8994 max 8994 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:  943146 ave 943146 max 943146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943146
Ave neighs/atom = 471.573
Neighbor list builds = 2
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 = 273.565217820662, Press = 10.7901798649386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6626.6909   -6626.6909    -6698.335    -6698.335    277.27006    277.27006    154840.98    154840.98   -278.69303   -278.69303 
    6000   -6627.7071   -6627.7071   -6695.4799   -6695.4799    262.28767    262.28767    154841.83    154841.83   -100.67711   -100.67711 
Loop time of 37.0964 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.329 ns/day, 10.305 hours/ns, 26.957 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.391     | 36.391     | 36.391     |   0.0 | 98.10
Neigh   | 0.1961     | 0.1961     | 0.1961     |   0.0 |  0.53
Comm    | 0.17796    | 0.17796    | 0.17796    |   0.0 |  0.48
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24073    | 0.24073    | 0.24073    |   0.0 |  0.65
Other   |            | 0.09076    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9043 ave 9043 max 9043 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:  946126 ave 946126 max 946126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946126
Ave neighs/atom = 473.063
Neighbor list builds = 2
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 = 270.99614067328, Press = -0.684214019715369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6627.7071   -6627.7071   -6695.4799   -6695.4799    262.28767    262.28767    154841.83    154841.83   -100.67711   -100.67711 
    7000   -6628.8063   -6628.8063   -6695.8001   -6695.8001    259.27297    259.27297    154780.05    154780.05    103.76297    103.76297 
Loop time of 35.5766 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.429 ns/day, 9.882 hours/ns, 28.108 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.826     | 34.826     | 34.826     |   0.0 | 97.89
Neigh   | 0.16662    | 0.16662    | 0.16662    |   0.0 |  0.47
Comm    | 0.29882    | 0.29882    | 0.29882    |   0.0 |  0.84
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.24061    | 0.24061    | 0.24061    |   0.0 |  0.68
Other   |            | 0.04493    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9026 ave 9026 max 9026 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:  945744 ave 945744 max 945744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945744
Ave neighs/atom = 472.872
Neighbor list builds = 2
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 = 272.381687278953, Press = 0.853511658478887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6628.8063   -6628.8063   -6695.8001   -6695.8001    259.27297    259.27297    154780.05    154780.05    103.76297    103.76297 
    8000   -6630.9675   -6630.9675     -6701.12     -6701.12    271.49773    271.49773    154847.05    154847.05    -295.8846    -295.8846 
Loop time of 36.5533 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.364 ns/day, 10.154 hours/ns, 27.357 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.757     | 35.757     | 35.757     |   0.0 | 97.82
Neigh   | 0.206      | 0.206      | 0.206      |   0.0 |  0.56
Comm    | 0.2688     | 0.2688     | 0.2688     |   0.0 |  0.74
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2754     | 0.2754     | 0.2754     |   0.0 |  0.75
Other   |            | 0.04601    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9025 ave 9025 max 9025 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:  944630 ave 944630 max 944630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944630
Ave neighs/atom = 472.315
Neighbor list builds = 2
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 = 272.839477520716, Press = 0.487700194335397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6630.9675   -6630.9675     -6701.12     -6701.12    271.49773    271.49773    154847.05    154847.05    -295.8846    -295.8846 
    9000   -6629.0737   -6629.0737   -6700.8372   -6700.8372    277.73225    277.73225    154792.41    154792.41   -168.37544   -168.37544 
Loop time of 39.0971 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.210 ns/day, 10.860 hours/ns, 25.577 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.507     | 38.507     | 38.507     |   0.0 | 98.49
Neigh   | 0.08134    | 0.08134    | 0.08134    |   0.0 |  0.21
Comm    | 0.21952    | 0.21952    | 0.21952    |   0.0 |  0.56
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27209    | 0.27209    | 0.27209    |   0.0 |  0.70
Other   |            | 0.01692    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9019 ave 9019 max 9019 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:  945454 ave 945454 max 945454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945454
Ave neighs/atom = 472.727
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.941452562739, Press = -0.965215289502344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6629.0737   -6629.0737   -6700.8372   -6700.8372    277.73225    277.73225    154792.41    154792.41   -168.37544   -168.37544 
   10000   -6638.0801   -6638.0801   -6707.7995   -6707.7995    269.82153    269.82153     154688.5     154688.5   -219.36429   -219.36429 
Loop time of 39.2983 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.199 ns/day, 10.916 hours/ns, 25.446 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.539     | 38.539     | 38.539     |   0.0 | 98.07
Neigh   | 0.18415    | 0.18415    | 0.18415    |   0.0 |  0.47
Comm    | 0.18764    | 0.18764    | 0.18764    |   0.0 |  0.48
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.31143    | 0.31143    | 0.31143    |   0.0 |  0.79
Other   |            | 0.07559    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9028 ave 9028 max 9028 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:  946856 ave 946856 max 946856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946856
Ave neighs/atom = 473.428
Neighbor list builds = 2
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 = 273.260529760405, Press = -2.18439048345406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6638.0801   -6638.0801   -6707.7995   -6707.7995    269.82153    269.82153     154688.5     154688.5   -219.36429   -219.36429 
   11000   -6637.7394   -6637.7394   -6709.7176   -6709.7176    278.56309    278.56309    154542.88    154542.88    306.75145    306.75145 
Loop time of 37.3117 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.316 ns/day, 10.364 hours/ns, 26.801 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.369     | 36.369     | 36.369     |   0.0 | 97.47
Neigh   | 0.16327    | 0.16327    | 0.16327    |   0.0 |  0.44
Comm    | 0.30333    | 0.30333    | 0.30333    |   0.0 |  0.81
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.421      | 0.421      | 0.421      |   0.0 |  1.13
Other   |            | 0.05533    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9029 ave 9029 max 9029 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:  945370 ave 945370 max 945370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945370
Ave neighs/atom = 472.685
Neighbor list builds = 2
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 = 273.278826672951, Press = -0.704324830009225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6637.7394   -6637.7394   -6709.7176   -6709.7176    278.56309    278.56309    154542.88    154542.88    306.75145    306.75145 
   12000   -6637.5028   -6637.5028   -6709.1632   -6709.1632    277.33294    277.33294    154732.05    154732.05   -383.76451   -383.76451 
Loop time of 36.3247 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.379 ns/day, 10.090 hours/ns, 27.529 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.546     | 35.546     | 35.546     |   0.0 | 97.86
Neigh   | 0.061559   | 0.061559   | 0.061559   |   0.0 |  0.17
Comm    | 0.26794    | 0.26794    | 0.26794    |   0.0 |  0.74
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.34295    | 0.34295    | 0.34295    |   0.0 |  0.94
Other   |            | 0.1061     |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9033 ave 9033 max 9033 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:  945934 ave 945934 max 945934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945934
Ave neighs/atom = 472.967
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.228276973882, Press = 0.4829253100969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6637.5028   -6637.5028   -6709.1632   -6709.1632    277.33294    277.33294    154732.05    154732.05   -383.76451   -383.76451 
   13000   -6641.3877   -6641.3877     -6712.08     -6712.08     273.5862     273.5862     154508.7     154508.7    283.98646    283.98646 
Loop time of 37.7472 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.289 ns/day, 10.485 hours/ns, 26.492 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.062     | 37.062     | 37.062     |   0.0 | 98.18
Neigh   | 0.14219    | 0.14219    | 0.14219    |   0.0 |  0.38
Comm    | 0.14598    | 0.14598    | 0.14598    |   0.0 |  0.39
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.38128    | 0.38128    | 0.38128    |   0.0 |  1.01
Other   |            | 0.01587    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9033 ave 9033 max 9033 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:  945876 ave 945876 max 945876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945876
Ave neighs/atom = 472.938
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.389133901704, Press = -1.20327930323005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6641.3877   -6641.3877     -6712.08     -6712.08     273.5862     273.5862     154508.7     154508.7    283.98646    283.98646 
   14000   -6645.4985   -6645.4985     -6714.43     -6714.43    266.77188    266.77188    154548.57    154548.57   -49.588356   -49.588356 
Loop time of 38.9422 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.219 ns/day, 10.817 hours/ns, 25.679 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.277     | 38.277     | 38.277     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13682    | 0.13682    | 0.13682    |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.48273    | 0.48273    | 0.48273    |   0.0 |  1.24
Other   |            | 0.04553    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9038 ave 9038 max 9038 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:  945854 ave 945854 max 945854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945854
Ave neighs/atom = 472.927
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 = 273.380767721263, Press = 1.02467261388513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6645.4985   -6645.4985     -6714.43     -6714.43    266.77188    266.77188    154548.57    154548.57   -49.588356   -49.588356 
   15000   -6642.0269   -6642.0269   -6712.1094   -6712.1094    271.22632    271.22632    154811.86    154811.86    -833.8622    -833.8622 
Loop time of 36.7682 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.350 ns/day, 10.213 hours/ns, 27.197 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.856     | 35.856     | 35.856     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47636    | 0.47636    | 0.47636    |   0.0 |  1.30
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3908     | 0.3908     | 0.3908     |   0.0 |  1.06
Other   |            | 0.045      |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9040 ave 9040 max 9040 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:  945854 ave 945854 max 945854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945854
Ave neighs/atom = 472.927
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"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
154677.451242488

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0