# 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 3.4522534608840942*${_u_distance}
variable latticeconst_converted equal 3.4522534608840942*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.45225346088409
Lattice spacing in x,y,z = 3.4522535 3.4522535 3.4522535
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (34.522535 34.522535 34.522535)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_000
pair_coeff * * Li
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 41144.1430241516    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 41144.1430241516*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 41144.1430241516 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3218.8488   -3218.8488   -3294.5961   -3294.5961       293.15       293.15    41144.143    41144.143    1966.4332    1966.4332 
    1000   -3140.7683   -3140.7683   -3215.4957   -3215.4957    289.20263    289.20263    42866.449    42866.449    14.511108    14.511108 
Loop time of 38.967 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.217 ns/day, 10.824 hours/ns, 25.663 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.631     | 38.631     | 38.631     |   0.0 | 99.14
Neigh   | 0.11665    | 0.11665    | 0.11665    |   0.0 |  0.30
Comm    | 0.042939   | 0.042939   | 0.042939   |   0.0 |  0.11
Output  | 3.82e-05   | 3.82e-05   | 3.82e-05   |   0.0 |  0.00
Modify  | 0.16626    | 0.16626    | 0.16626    |   0.0 |  0.43
Other   |            | 0.01009    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3140.00 ave        3140 max        3140 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      119102.0 ave      119102 max      119102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119102
Ave neighs/atom = 59.551000
Neighbor list builds = 20
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) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3140.7683   -3140.7683   -3215.4957   -3215.4957    289.20263    289.20263    42866.449    42866.449    14.511108    14.511108 
    2000   -3144.0937   -3144.0937   -3220.5703   -3220.5703    295.97256    295.97256    42914.757    42914.757    -280.9818    -280.9818 
Loop time of 38.8854 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.222 ns/day, 10.802 hours/ns, 25.717 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.637     | 38.637     | 38.637     |   0.0 | 99.36
Neigh   | 0.12835    | 0.12835    | 0.12835    |   0.0 |  0.33
Comm    | 0.022987   | 0.022987   | 0.022987   |   0.0 |  0.06
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.086409   | 0.086409   | 0.086409   |   0.0 |  0.22
Other   |            | 0.01018    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3113.00 ave        3113 max        3113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      119068.0 ave      119068 max      119068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119068
Ave neighs/atom = 59.534000
Neighbor list builds = 22
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) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3144.0937   -3144.0937   -3220.5703   -3220.5703    295.97256    295.97256    42914.757    42914.757    -280.9818    -280.9818 
    3000   -3141.0256   -3141.0256   -3217.9096   -3217.9096    297.54934    297.54934    42900.083    42900.083   -103.48384   -103.48384 
Loop time of 38.7441 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.230 ns/day, 10.762 hours/ns, 25.810 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.429     | 38.429     | 38.429     |   0.0 | 99.19
Neigh   | 0.15498    | 0.15498    | 0.15498    |   0.0 |  0.40
Comm    | 0.063411   | 0.063411   | 0.063411   |   0.0 |  0.16
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.086559   | 0.086559   | 0.086559   |   0.0 |  0.22
Other   |            | 0.0101     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3149.00 ave        3149 max        3149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118996.0 ave      118996 max      118996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118996
Ave neighs/atom = 59.498000
Neighbor list builds = 23
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) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3141.0256   -3141.0256   -3217.9096   -3217.9096    297.54934    297.54934    42900.083    42900.083   -103.48384   -103.48384 
    4000   -3143.0741   -3143.0741   -3219.6165   -3219.6165    296.22704    296.22704    42714.945    42714.945    285.97915    285.97915 
Loop time of 39.2663 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.200 ns/day, 10.907 hours/ns, 25.467 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.922     | 38.922     | 38.922     |   0.0 | 99.12
Neigh   | 0.16399    | 0.16399    | 0.16399    |   0.0 |  0.42
Comm    | 0.043522   | 0.043522   | 0.043522   |   0.0 |  0.11
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.12691    | 0.12691    | 0.12691    |   0.0 |  0.32
Other   |            | 0.01018    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3159.00 ave        3159 max        3159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      119172.0 ave      119172 max      119172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119172
Ave neighs/atom = 59.586000
Neighbor list builds = 23
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) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3143.0741   -3143.0741   -3219.6165   -3219.6165    296.22704    296.22704    42714.945    42714.945    285.97915    285.97915 
    5000   -3140.8442   -3140.8442   -3215.5401   -3215.5401    289.08095    289.08095    42780.693    42780.693    208.82223    208.82223 
Loop time of 39.7064 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.176 ns/day, 11.030 hours/ns, 25.185 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.412     | 39.412     | 39.412     |   0.0 | 99.26
Neigh   | 0.13386    | 0.13386    | 0.13386    |   0.0 |  0.34
Comm    | 0.023111   | 0.023111   | 0.023111   |   0.0 |  0.06
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.12784    | 0.12784    | 0.12784    |   0.0 |  0.32
Other   |            | 0.009818   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3165.00 ave        3165 max        3165 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      119196.0 ave      119196 max      119196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119196
Ave neighs/atom = 59.598000
Neighbor list builds = 23
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 = 297.448569709163, Press = 281.039518459908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3140.8442   -3140.8442   -3215.5401   -3215.5401    289.08095    289.08095    42780.693    42780.693    208.82223    208.82223 
    6000   -3142.5225   -3142.5225   -3217.6392   -3217.6392    290.70963    290.70963    43006.359    43006.359    -446.7872    -446.7872 
Loop time of 39.526 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.186 ns/day, 10.979 hours/ns, 25.300 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.209     | 39.209     | 39.209     |   0.0 | 99.20
Neigh   | 0.15386    | 0.15386    | 0.15386    |   0.0 |  0.39
Comm    | 0.042837   | 0.042837   | 0.042837   |   0.0 |  0.11
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.11039    | 0.11039    | 0.11039    |   0.0 |  0.28
Other   |            | 0.009784   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3139.00 ave        3139 max        3139 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      119054.0 ave      119054 max      119054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119054
Ave neighs/atom = 59.527000
Neighbor list builds = 23
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 = 292.981285945522, Press = 61.4338610813877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3142.5225   -3142.5225   -3217.6392   -3217.6392    290.70963    290.70963    43006.359    43006.359    -446.7872    -446.7872 
    7000   -3143.7721   -3143.7721   -3219.9148   -3219.9148    294.68041    294.68041    42907.614    42907.614   -329.89173   -329.89173 
Loop time of 38.0326 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.272 ns/day, 10.565 hours/ns, 26.293 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.787     | 37.787     | 37.787     |   0.0 | 99.36
Neigh   | 0.12107    | 0.12107    | 0.12107    |   0.0 |  0.32
Comm    | 0.02302    | 0.02302    | 0.02302    |   0.0 |  0.06
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.091242   | 0.091242   | 0.091242   |   0.0 |  0.24
Other   |            | 0.009851   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3171.00 ave        3171 max        3171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118972.0 ave      118972 max      118972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118972
Ave neighs/atom = 59.486000
Neighbor list builds = 23
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 = 293.415459703859, Press = -2.1501427092847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3143.7721   -3143.7721   -3219.9148   -3219.9148    294.68041    294.68041    42907.614    42907.614   -329.89173   -329.89173 
    8000   -3143.2675   -3143.2675   -3219.1902   -3219.1902    293.82872    293.82872    42838.122    42838.122   -49.919425   -49.919425 
Loop time of 39.5366 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.185 ns/day, 10.982 hours/ns, 25.293 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.214     | 39.214     | 39.214     |   0.0 | 99.18
Neigh   | 0.13754    | 0.13754    | 0.13754    |   0.0 |  0.35
Comm    | 0.063073   | 0.063073   | 0.063073   |   0.0 |  0.16
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.092122   | 0.092122   | 0.092122   |   0.0 |  0.23
Other   |            | 0.02962    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3132.00 ave        3132 max        3132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      119070.0 ave      119070 max      119070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119070
Ave neighs/atom = 59.535000
Neighbor list builds = 23
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 = 293.154837616236, Press = -2.54763650822961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3143.2675   -3143.2675   -3219.1902   -3219.1902    293.82872    293.82872    42838.122    42838.122   -49.919425   -49.919425 
    9000   -3139.7144   -3139.7144   -3216.6096   -3216.6096    297.59206    297.59206    42939.616    42939.616   -192.97877   -192.97877 
Loop time of 41.8457 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.065 ns/day, 11.624 hours/ns, 23.897 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.391     | 41.391     | 41.391     |   0.0 | 98.91
Neigh   | 0.22256    | 0.22256    | 0.22256    |   0.0 |  0.53
Comm    | 0.030814   | 0.030814   | 0.030814   |   0.0 |  0.07
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.17043    | 0.17043    | 0.17043    |   0.0 |  0.41
Other   |            | 0.03073    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3154.00 ave        3154 max        3154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      119024.0 ave      119024 max      119024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119024
Ave neighs/atom = 59.512000
Neighbor list builds = 23
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 = 292.781339541757, Press = 5.77099587633556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3139.7144   -3139.7144   -3216.6096   -3216.6096    297.59206    297.59206    42939.616    42939.616   -192.97877   -192.97877 
   10000    -3142.611    -3142.611   -3217.3714   -3217.3714    289.33048    289.33048    42871.879    42871.879   -128.41648   -128.41648 
Loop time of 39.5045 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.187 ns/day, 10.973 hours/ns, 25.314 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.072     | 39.072     | 39.072     |   0.0 | 98.90
Neigh   | 0.198      | 0.198      | 0.198      |   0.0 |  0.50
Comm    | 0.043106   | 0.043106   | 0.043106   |   0.0 |  0.11
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.18166    | 0.18166    | 0.18166    |   0.0 |  0.46
Other   |            | 0.009971   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3112.00 ave        3112 max        3112 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      119112.0 ave      119112 max      119112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119112
Ave neighs/atom = 59.556000
Neighbor list builds = 23
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 = 292.832421990217, Press = 4.16418126916614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -3142.611    -3142.611   -3217.3714   -3217.3714    289.33048    289.33048    42871.879    42871.879   -128.41648   -128.41648 
   11000   -3140.9746   -3140.9746   -3216.3471   -3216.3471    291.69936    291.69936    42837.751    42837.751    107.58676    107.58676 
Loop time of 39.7267 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.175 ns/day, 11.035 hours/ns, 25.172 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.447     | 39.447     | 39.447     |   0.0 | 99.30
Neigh   | 0.15594    | 0.15594    | 0.15594    |   0.0 |  0.39
Comm    | 0.023121   | 0.023121   | 0.023121   |   0.0 |  0.06
Output  | 3.25e-05   | 3.25e-05   | 3.25e-05   |   0.0 |  0.00
Modify  | 0.090374   | 0.090374   | 0.090374   |   0.0 |  0.23
Other   |            | 0.0099     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3189.00 ave        3189 max        3189 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      119124.0 ave      119124 max      119124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119124
Ave neighs/atom = 59.562000
Neighbor list builds = 23
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 = 293.578408408279, Press = 0.563688061669842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3140.9746   -3140.9746   -3216.3471   -3216.3471    291.69936    291.69936    42837.751    42837.751    107.58676    107.58676 
   12000   -3141.1139   -3141.1139   -3216.6861   -3216.6861    292.47235    292.47235    42851.857    42851.857   0.70324137   0.70324137 
Loop time of 37.2125 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.322 ns/day, 10.337 hours/ns, 26.873 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.914     | 36.914     | 36.914     |   0.0 | 99.20
Neigh   | 0.11527    | 0.11527    | 0.11527    |   0.0 |  0.31
Comm    | 0.022773   | 0.022773   | 0.022773   |   0.0 |  0.06
Output  | 3.37e-05   | 3.37e-05   | 3.37e-05   |   0.0 |  0.00
Modify  | 0.15061    | 0.15061    | 0.15061    |   0.0 |  0.40
Other   |            | 0.009768   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3106.00 ave        3106 max        3106 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118870.0 ave      118870 max      118870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118870
Ave neighs/atom = 59.435000
Neighbor list builds = 23
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 = 293.442574076371, Press = -0.933911432103699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3141.1139   -3141.1139   -3216.6861   -3216.6861    292.47235    292.47235    42851.857    42851.857   0.70324137   0.70324137 
   13000   -3142.8211   -3142.8211   -3218.1725   -3218.1725    291.61766    291.61766    42812.385    42812.385    17.266926    17.266926 
Loop time of 39.8288 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.169 ns/day, 11.064 hours/ns, 25.107 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.512     | 39.512     | 39.512     |   0.0 | 99.20
Neigh   | 0.15006    | 0.15006    | 0.15006    |   0.0 |  0.38
Comm    | 0.024099   | 0.024099   | 0.024099   |   0.0 |  0.06
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.13313    | 0.13313    | 0.13313    |   0.0 |  0.33
Other   |            | 0.009883   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3178.00 ave        3178 max        3178 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      119234.0 ave      119234 max      119234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119234
Ave neighs/atom = 59.617000
Neighbor list builds = 22
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
42843.006382909

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0