# 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 = 0.000289917 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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   -1794.5548   -1794.5548     -1875.47     -1875.47       313.15       313.15    132603.66    132603.66    651.76942    651.76942 
    1000   -1702.2323   -1702.2323   -1786.7652   -1786.7652    327.15136    327.15136    135226.02    135226.02    436.63517    436.63517 
Loop time of 7.33743 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.775 ns/day, 2.038 hours/ns, 136.287 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9894     | 6.9894     | 6.9894     |   0.0 | 95.26
Neigh   | 0.037594   | 0.037594   | 0.037594   |   0.0 |  0.51
Comm    | 0.089093   | 0.089093   | 0.089093   |   0.0 |  1.21
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.14136    | 0.14136    | 0.14136    |   0.0 |  1.93
Other   |            | 0.07994    |            |       |  1.09

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:    58352 ave 58352 max 58352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58352
Ave neighs/atom = 29.176
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   -1702.2323   -1702.2323   -1786.7652   -1786.7652    327.15136    327.15136    135226.02    135226.02    436.63517    436.63517 
    2000   -1711.8967   -1711.8967   -1793.5055   -1793.5055    315.83421    315.83421    135248.76    135248.76    176.59478    176.59478 
Loop time of 7.30782 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.823 ns/day, 2.030 hours/ns, 136.840 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0434     | 7.0434     | 7.0434     |   0.0 | 96.38
Neigh   | 0.019311   | 0.019311   | 0.019311   |   0.0 |  0.26
Comm    | 0.039081   | 0.039081   | 0.039081   |   0.0 |  0.53
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.17642    | 0.17642    | 0.17642    |   0.0 |  2.41
Other   |            | 0.02961    |            |       |  0.41

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:    58306 ave 58306 max 58306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58306
Ave neighs/atom = 29.153
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   -1711.8967   -1711.8967   -1793.5055   -1793.5055    315.83421    315.83421    135248.76    135248.76    176.59478    176.59478 
    3000    -1705.213    -1705.213    -1786.801    -1786.801    315.75376    315.75376    135538.32    135538.32    70.753084    70.753084 
Loop time of 7.12562 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.125 ns/day, 1.979 hours/ns, 140.339 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7378     | 6.7378     | 6.7378     |   0.0 | 94.56
Neigh   | 0.029628   | 0.029628   | 0.029628   |   0.0 |  0.42
Comm    | 0.020054   | 0.020054   | 0.020054   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32048    | 0.32048    | 0.32048    |   0.0 |  4.50
Other   |            | 0.01763    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2966 ave 2966 max 2966 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58361 ave 58361 max 58361 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58361
Ave neighs/atom = 29.1805
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 
    3000    -1705.213    -1705.213    -1786.801    -1786.801    315.75376    315.75376    135538.32    135538.32    70.753084    70.753084 
    4000   -1714.3278   -1714.3278   -1789.8254   -1789.8254    292.18359    292.18359    135447.02    135447.02    14.876968    14.876968 
Loop time of 7.7065 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.211 ns/day, 2.141 hours/ns, 129.761 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    | 7.4448     | 7.4448     | 7.4448     |   0.0 | 96.60
Neigh   | 0.019644   | 0.019644   | 0.019644   |   0.0 |  0.25
Comm    | 0.039029   | 0.039029   | 0.039029   |   0.0 |  0.51
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.19347    | 0.19347    | 0.19347    |   0.0 |  2.51
Other   |            | 0.009552   |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2951 ave 2951 max 2951 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58264 ave 58264 max 58264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58264
Ave neighs/atom = 29.132
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 
    4000   -1714.3278   -1714.3278   -1789.8254   -1789.8254    292.18359    292.18359    135447.02    135447.02    14.876968    14.876968 
    5000   -1707.6981   -1707.6981   -1787.0836   -1787.0836    307.23002    307.23002    135700.62    135700.62   -111.91657   -111.91657 
Loop time of 7.79651 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.082 ns/day, 2.166 hours/ns, 128.263 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3641     | 7.3641     | 7.3641     |   0.0 | 94.45
Neigh   | 0.019664   | 0.019664   | 0.019664   |   0.0 |  0.25
Comm    | 0.039216   | 0.039216   | 0.039216   |   0.0 |  0.50
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.34403    | 0.34403    | 0.34403    |   0.0 |  4.41
Other   |            | 0.02947    |            |       |  0.38

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:    58383 ave 58383 max 58383 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58383
Ave neighs/atom = 29.1915
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 = 307.055921570943, Press = -136.118932126373
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   -1707.6981   -1707.6981   -1787.0836   -1787.0836    307.23002    307.23002    135700.62    135700.62   -111.91657   -111.91657 
    6000    -1711.417    -1711.417   -1790.4443   -1790.4443    305.84379    305.84379    135740.01    135740.01   -247.36918   -247.36918 
Loop time of 7.16218 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.063 ns/day, 1.989 hours/ns, 139.622 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8448     | 6.8448     | 6.8448     |   0.0 | 95.57
Neigh   | 0.019907   | 0.019907   | 0.019907   |   0.0 |  0.28
Comm    | 0.074094   | 0.074094   | 0.074094   |   0.0 |  1.03
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.16595    | 0.16595    | 0.16595    |   0.0 |  2.32
Other   |            | 0.05744    |            |       |  0.80

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2959 ave 2959 max 2959 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58355 ave 58355 max 58355 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58355
Ave neighs/atom = 29.1775
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 = 313.365304721077, Press = -13.6999138874979
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    -1711.417    -1711.417   -1790.4443   -1790.4443    305.84379    305.84379    135740.01    135740.01   -247.36918   -247.36918 
    7000   -1713.7482   -1713.7482   -1790.6935   -1790.6935    297.78653    297.78653    135785.47    135785.47   -317.12507   -317.12507 
Loop time of 7.7821 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.102 ns/day, 2.162 hours/ns, 128.500 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    | 7.4376     | 7.4376     | 7.4376     |   0.0 | 95.57
Neigh   | 0.038539   | 0.038539   | 0.038539   |   0.0 |  0.50
Comm    | 0.03576    | 0.03576    | 0.03576    |   0.0 |  0.46
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22476    | 0.22476    | 0.22476    |   0.0 |  2.89
Other   |            | 0.04538    |            |       |  0.58

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2953 ave 2953 max 2953 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58324 ave 58324 max 58324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58324
Ave neighs/atom = 29.162
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 = 312.183070494401, Press = -6.49970105033614
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   -1713.7482   -1713.7482   -1790.6935   -1790.6935    297.78653    297.78653    135785.47    135785.47   -317.12507   -317.12507 
    8000   -1712.2518   -1712.2518   -1792.0147   -1792.0147    308.69072    308.69072    135828.84    135828.84   -374.35695   -374.35695 
Loop time of 7.75389 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.143 ns/day, 2.154 hours/ns, 128.968 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3994     | 7.3994     | 7.3994     |   0.0 | 95.43
Neigh   | 0.081474   | 0.081474   | 0.081474   |   0.0 |  1.05
Comm    | 0.079268   | 0.079268   | 0.079268   |   0.0 |  1.02
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18406    | 0.18406    | 0.18406    |   0.0 |  2.37
Other   |            | 0.009617   |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2953 ave 2953 max 2953 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58321 ave 58321 max 58321 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58321
Ave neighs/atom = 29.1605
Neighbor list builds = 10
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 = 312.797970723289, Press = -3.97091167692228
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   -1712.2518   -1712.2518   -1792.0147   -1792.0147    308.69072    308.69072    135828.84    135828.84   -374.35695   -374.35695 
    9000   -1710.1806   -1710.1806   -1791.7792   -1791.7792    315.79494    315.79494    135753.39    135753.39   -282.75604   -282.75604 
Loop time of 7.35181 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.752 ns/day, 2.042 hours/ns, 136.021 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9858     | 6.9858     | 6.9858     |   0.0 | 95.02
Neigh   | 0.061513   | 0.061513   | 0.061513   |   0.0 |  0.84
Comm    | 0.059319   | 0.059319   | 0.059319   |   0.0 |  0.81
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21545    | 0.21545    | 0.21545    |   0.0 |  2.93
Other   |            | 0.02972    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2961 ave 2961 max 2961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58278 ave 58278 max 58278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58278
Ave neighs/atom = 29.139
Neighbor list builds = 10
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 = 312.435345563062, Press = -2.26674167419537
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   -1710.1806   -1710.1806   -1791.7792   -1791.7792    315.79494    315.79494    135753.39    135753.39   -282.75604   -282.75604 
   10000   -1705.3645   -1705.3645   -1787.7373   -1787.7373    318.79129    318.79129     136034.2     136034.2   -434.63781   -434.63781 
Loop time of 8.0442 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.741 ns/day, 2.235 hours/ns, 124.313 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7041     | 7.7041     | 7.7041     |   0.0 | 95.77
Neigh   | 0.062618   | 0.062618   | 0.062618   |   0.0 |  0.78
Comm    | 0.019335   | 0.019335   | 0.019335   |   0.0 |  0.24
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.21859    | 0.21859    | 0.21859    |   0.0 |  2.72
Other   |            | 0.03957    |            |       |  0.49

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:    58360 ave 58360 max 58360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58360
Ave neighs/atom = 29.18
Neighbor list builds = 10
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 = 312.695052307416, Press = -1.53392077747987
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   -1705.3645   -1705.3645   -1787.7373   -1787.7373    318.79129    318.79129     136034.2     136034.2   -434.63781   -434.63781 
   11000   -1712.0016   -1712.0016   -1790.7743   -1790.7743    304.85849    304.85849    135942.56    135942.56   -456.91105   -456.91105 
Loop time of 8.04341 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.742 ns/day, 2.234 hours/ns, 124.325 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    | 7.5577     | 7.5577     | 7.5577     |   0.0 | 93.96
Neigh   | 0.060199   | 0.060199   | 0.060199   |   0.0 |  0.75
Comm    | 0.039485   | 0.039485   | 0.039485   |   0.0 |  0.49
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.31628    | 0.31628    | 0.31628    |   0.0 |  3.93
Other   |            | 0.06972    |            |       |  0.87

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2951 ave 2951 max 2951 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58337 ave 58337 max 58337 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58337
Ave neighs/atom = 29.1685
Neighbor list builds = 10
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 = 313.025313100592, Press = -0.555137565959377
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 
   11000   -1712.0016   -1712.0016   -1790.7743   -1790.7743    304.85849    304.85849    135942.56    135942.56   -456.91105   -456.91105 
   12000   -1710.5709   -1710.5709   -1792.5172   -1792.5172    317.14063    317.14063     135721.8     135721.8   -281.90417   -281.90417 
Loop time of 7.34575 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.762 ns/day, 2.040 hours/ns, 136.133 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9826     | 6.9826     | 6.9826     |   0.0 | 95.06
Neigh   | 0.018775   | 0.018775   | 0.018775   |   0.0 |  0.26
Comm    | 0.089172   | 0.089172   | 0.089172   |   0.0 |  1.21
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24541    | 0.24541    | 0.24541    |   0.0 |  3.34
Other   |            | 0.009755   |            |       |  0.13

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:    58326 ave 58326 max 58326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58326
Ave neighs/atom = 29.163
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 = 313.358469539889, Press = -0.337500376377226
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 
   12000   -1710.5709   -1710.5709   -1792.5172   -1792.5172    317.14063    317.14063     135721.8     135721.8   -281.90417   -281.90417 
   13000   -1708.6489   -1708.6489   -1787.2753   -1787.2753    304.29216    304.29216    135561.64    135561.64    6.5819227    6.5819227 
Loop time of 7.24761 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.921 ns/day, 2.013 hours/ns, 137.976 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9406     | 6.9406     | 6.9406     |   0.0 | 95.76
Neigh   | 0.018963   | 0.018963   | 0.018963   |   0.0 |  0.26
Comm    | 0.058131   | 0.058131   | 0.058131   |   0.0 |  0.80
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22042    | 0.22042    | 0.22042    |   0.0 |  3.04
Other   |            | 0.009491   |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2963 ave 2963 max 2963 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58318 ave 58318 max 58318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58318
Ave neighs/atom = 29.159
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 = 313.478252316931, Press = -0.432302362583044
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 
   13000   -1708.6489   -1708.6489   -1787.2753   -1787.2753    304.29216    304.29216    135561.64    135561.64    6.5819227    6.5819227 
   14000    -1714.252    -1714.252   -1794.6177   -1794.6177    311.02384    311.02384    135381.53    135381.53   0.67509866   0.67509866 
Loop time of 6.23939 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.848 ns/day, 1.733 hours/ns, 160.272 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8465     | 5.8465     | 5.8465     |   0.0 | 93.70
Neigh   | 0.080482   | 0.080482   | 0.080482   |   0.0 |  1.29
Comm    | 0.059827   | 0.059827   | 0.059827   |   0.0 |  0.96
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24302    | 0.24302    | 0.24302    |   0.0 |  3.89
Other   |            | 0.009582   |            |       |  0.15

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:    58314 ave 58314 max 58314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58314
Ave neighs/atom = 29.157
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"
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
135491.396935404

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0