# 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 5.099393233656884*${_u_distance}
variable latticeconst_converted equal 5.099393233656884*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.09939323365688
Lattice spacing in x,y,z = 5.09939 5.09939 5.09939
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (50.9939 50.9939 50.9939)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0203271 secs

variable mass_converted equal 39.0983*${_u_mass}
variable mass_converted equal 39.0983*1

# specify which KIM Model to use
pair_style eim
pair_coeff * * Li Na K Rb Cs F Cl Br I ./SM_259779394709_000-files/b'ffield_KIM.eim' K
Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31
mass          1 ${mass_converted}
mass          1 39.0983

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 132603.659654953    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 132603.659654953/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 132603.659654953/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 132603.659654953/(1*1*${_u_distance})
variable      V0_metal equal 132603.659654953/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 132603.659654953*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 132603.659654953 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 = 9.8702
  ghost atom cutoff = 9.8702
  binsize = 4.9351, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eim, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1804.8904   -1804.8904     -1875.47     -1875.47       273.15       273.15    132603.66    132603.66    568.51621    568.51621 
    1000   -1725.1505   -1725.1505   -1798.6002   -1798.6002    284.25792    284.25792    135099.88    135099.88    129.90871    129.90871 
Loop time of 7.65129 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.292 ns/day, 2.125 hours/ns, 130.697 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3856     | 7.3856     | 7.3856     |   0.0 | 96.53
Neigh   | 0.036259   | 0.036259   | 0.036259   |   0.0 |  0.47
Comm    | 0.058961   | 0.058961   | 0.058961   |   0.0 |  0.77
Output  | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 |   0.0 |  0.00
Modify  | 0.14072    | 0.14072    | 0.14072    |   0.0 |  1.84
Other   |            | 0.02972    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2956 ave 2956 max 2956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58328 ave 58328 max 58328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58328
Ave neighs/atom = 29.164
Neighbor list builds = 8
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) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1725.1505   -1725.1505   -1798.6002   -1798.6002    284.25792    284.25792    135099.88    135099.88    129.90871    129.90871 
    2000   -1733.7306   -1733.7306   -1804.2049   -1804.2049    272.74271    272.74271     135201.7     135201.7   -169.04988   -169.04988 
Loop time of 7.83412 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.029 ns/day, 2.176 hours/ns, 127.647 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4849     | 7.4849     | 7.4849     |   0.0 | 95.54
Neigh   | 0.019217   | 0.019217   | 0.019217   |   0.0 |  0.25
Comm    | 0.039164   | 0.039164   | 0.039164   |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24084    | 0.24084    | 0.24084    |   0.0 |  3.07
Other   |            | 0.04995    |            |       |  0.64

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2947 ave 2947 max 2947 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58258 ave 58258 max 58258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58258
Ave neighs/atom = 29.129
Neighbor list builds = 9
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) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1733.7306   -1733.7306   -1804.2049   -1804.2049    272.74271    272.74271     135201.7     135201.7   -169.04988   -169.04988 
    3000   -1727.0376   -1727.0376   -1799.1704   -1799.1704    279.16129    279.16129    135026.93    135026.93    155.12411    155.12411 
Loop time of 8.74822 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.876 ns/day, 2.430 hours/ns, 114.309 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.372      | 8.372      | 8.372      |   0.0 | 95.70
Neigh   | 0.016134   | 0.016134   | 0.016134   |   0.0 |  0.18
Comm    | 0.059106   | 0.059106   | 0.059106   |   0.0 |  0.68
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.27104    | 0.27104    | 0.27104    |   0.0 |  3.10
Other   |            | 0.02994    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2956 ave 2956 max 2956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58315 ave 58315 max 58315 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58315
Ave neighs/atom = 29.1575
Neighbor list builds = 8
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) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1727.0376   -1727.0376   -1799.1704   -1799.1704    279.16129    279.16129    135026.93    135026.93    155.12411    155.12411 
    4000   -1735.5671   -1735.5671   -1802.5409   -1802.5409    259.19569    259.19569    134882.34    134882.34    149.96069    149.96069 
Loop time of 7.77607 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.111 ns/day, 2.160 hours/ns, 128.600 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4213     | 7.4213     | 7.4213     |   0.0 | 95.44
Neigh   | 0.014689   | 0.014689   | 0.014689   |   0.0 |  0.19
Comm    | 0.048883   | 0.048883   | 0.048883   |   0.0 |  0.63
Output  | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 |   0.0 |  0.00
Modify  | 0.28125    | 0.28125    | 0.28125    |   0.0 |  3.62
Other   |            | 0.00983    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2946 ave 2946 max 2946 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58229 ave 58229 max 58229 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58229
Ave neighs/atom = 29.1145
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1735.5671   -1735.5671   -1802.5409   -1802.5409    259.19569    259.19569    134882.34    134882.34    149.96069    149.96069 
    5000   -1728.4538   -1728.4538   -1800.0735   -1800.0735    277.17563    277.17563    135220.25    135220.25   -72.332524   -72.332524 
Loop time of 8.03496 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.753 ns/day, 2.232 hours/ns, 124.456 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7477     | 7.7477     | 7.7477     |   0.0 | 96.42
Neigh   | 0.036982   | 0.036982   | 0.036982   |   0.0 |  0.46
Comm    | 0.099126   | 0.099126   | 0.099126   |   0.0 |  1.23
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.1414     | 0.1414     | 0.1414     |   0.0 |  1.76
Other   |            | 0.009762   |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2950 ave 2950 max 2950 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58343 ave 58343 max 58343 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58343
Ave neighs/atom = 29.1715
Neighbor list builds = 8
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 = 270.800903608074, Press = 37.0753385417309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1728.4538   -1728.4538   -1800.0735   -1800.0735    277.17563    277.17563    135220.25    135220.25   -72.332524   -72.332524 
    6000   -1732.8747   -1732.8747   -1802.5027   -1802.5027    269.46744    269.46744    135055.11    135055.11    7.2538821    7.2538821 
Loop time of 7.45278 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.593 ns/day, 2.070 hours/ns, 134.178 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.143      | 7.143      | 7.143      |   0.0 | 95.84
Neigh   | 0.077157   | 0.077157   | 0.077157   |   0.0 |  1.04
Comm    | 0.019058   | 0.019058   | 0.019058   |   0.0 |  0.26
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16377    | 0.16377    | 0.16377    |   0.0 |  2.20
Other   |            | 0.04978    |            |       |  0.67

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2957 ave 2957 max 2957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58312 ave 58312 max 58312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58312
Ave neighs/atom = 29.156
Neighbor list builds = 8
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 = 273.251028912622, Press = -4.02166149801584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1732.8747   -1732.8747   -1802.5027   -1802.5027    269.46744    269.46744    135055.11    135055.11    7.2538821    7.2538821 
    7000   -1733.1939   -1733.1939    -1801.966    -1801.966    266.15501    266.15501    134804.09    134804.09    273.95178    273.95178 
Loop time of 8.32974 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.372 ns/day, 2.314 hours/ns, 120.052 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0605     | 8.0605     | 8.0605     |   0.0 | 96.77
Neigh   | 0.055371   | 0.055371   | 0.055371   |   0.0 |  0.66
Comm    | 0.039129   | 0.039129   | 0.039129   |   0.0 |  0.47
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.1247     | 0.1247     | 0.1247     |   0.0 |  1.50
Other   |            | 0.04999    |            |       |  0.60

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2945 ave 2945 max 2945 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58309 ave 58309 max 58309 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58309
Ave neighs/atom = 29.1545
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 = 272.36373307156, Press = 3.7732881416947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1733.1939   -1733.1939    -1801.966    -1801.966    266.15501    266.15501    134804.09    134804.09    273.95178    273.95178 
    8000   -1732.1809   -1732.1809   -1801.7894   -1801.7894    269.39225    269.39225    135249.43    135249.43   -168.03253   -168.03253 
Loop time of 8.2282 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.500 ns/day, 2.286 hours/ns, 121.533 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9678     | 7.9678     | 7.9678     |   0.0 | 96.84
Neigh   | 0.016612   | 0.016612   | 0.016612   |   0.0 |  0.20
Comm    | 0.058906   | 0.058906   | 0.058906   |   0.0 |  0.72
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17495    | 0.17495    | 0.17495    |   0.0 |  2.13
Other   |            | 0.009876   |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2952 ave 2952 max 2952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58338 ave 58338 max 58338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58338
Ave neighs/atom = 29.169
Neighbor list builds = 8
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 = 273.211983340874, Press = 4.04762252409869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1732.1809   -1732.1809   -1801.7894   -1801.7894    269.39225    269.39225    135249.43    135249.43   -168.03253   -168.03253 
    9000   -1732.4608   -1732.4608   -1802.1254   -1802.1254    269.60945    269.60945    135354.53    135354.53   -274.41929   -274.41929 
Loop time of 7.6481 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.297 ns/day, 2.124 hours/ns, 130.751 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.138      | 7.138      | 7.138      |   0.0 | 93.33
Neigh   | 0.060324   | 0.060324   | 0.060324   |   0.0 |  0.79
Comm    | 0.035556   | 0.035556   | 0.035556   |   0.0 |  0.46
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.38488    | 0.38488    | 0.38488    |   0.0 |  5.03
Other   |            | 0.02926    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2954 ave 2954 max 2954 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58254 ave 58254 max 58254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58254
Ave neighs/atom = 29.127
Neighbor list builds = 9
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 = 273.187282729857, Press = -0.437542716455589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1732.4608   -1732.4608   -1802.1254   -1802.1254    269.60945    269.60945    135354.53    135354.53   -274.41929   -274.41929 
   10000   -1730.3005   -1730.3005   -1803.0662   -1803.0662    281.61073    281.61073    135070.75    135070.75    4.7050202    4.7050202 
Loop time of 7.79055 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.090 ns/day, 2.164 hours/ns, 128.361 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4596     | 7.4596     | 7.4596     |   0.0 | 95.75
Neigh   | 0.017417   | 0.017417   | 0.017417   |   0.0 |  0.22
Comm    | 0.039032   | 0.039032   | 0.039032   |   0.0 |  0.50
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18456    | 0.18456    | 0.18456    |   0.0 |  2.37
Other   |            | 0.08992    |            |       |  1.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2957 ave 2957 max 2957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58280 ave 58280 max 58280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58280
Ave neighs/atom = 29.14
Neighbor list builds = 8
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 = 273.367809593213, Press = -0.560368547412739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1730.3005   -1730.3005   -1803.0662   -1803.0662    281.61073    281.61073    135070.75    135070.75    4.7050202    4.7050202 
   11000   -1733.8895   -1733.8895    -1804.476    -1804.476    273.17724    273.17724    134978.55    134978.55    34.943349    34.943349 
Loop time of 8.23775 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.488 ns/day, 2.288 hours/ns, 121.392 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0386     | 8.0386     | 8.0386     |   0.0 | 97.58
Neigh   | 0.014658   | 0.014658   | 0.014658   |   0.0 |  0.18
Comm    | 0.019008   | 0.019008   | 0.019008   |   0.0 |  0.23
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15536    | 0.15536    | 0.15536    |   0.0 |  1.89
Other   |            | 0.01007    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2954 ave 2954 max 2954 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58311 ave 58311 max 58311 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58311
Ave neighs/atom = 29.1555
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"
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
135085.803166321

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0